data_NPL2016_0K_ABAKEV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.0685 _cell_length_b 21.5381 _cell_length_c 10.7148 _cell_angle_alpha 90.0 _cell_angle_beta 106.642 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.274434170 0.525220710 0.828720030 N1 N 0.259434450 0.464491030 0.522555860 C1 C 0.244509980 0.480021830 0.397209360 C2 C 0.246889200 0.431989740 0.307219790 C3 C 0.232104260 0.445908210 0.179784360 C4 C 0.214323740 0.508294610 0.136537590 C5 C 0.211579820 0.555857800 0.221409650 C6 C 0.226524110 0.543109490 0.353488830 C7 C 0.224639580 0.589935190 0.446043590 C8 C 0.239841820 0.573509900 0.571907130 C9 C 0.257050900 0.509666590 0.605239110 C10 C 0.273907320 0.489768810 0.741280250 H1 H 0.260649260 0.384717410 0.343051700 H2 H 0.233985700 0.409036270 0.111352000 H3 H 0.202817000 0.518396590 0.035558250 H4 H 0.197954320 0.603687460 0.188417090 H5 H 0.211164750 0.638195450 0.415839100 H6 H 0.239306200 0.607080370 0.646938150 H7 H 0.286120200 0.438803030 0.754876090 O2 O 0.405025830 0.218481500 0.284228160 N2 N 0.876963940 0.274764420 0.445564920 C11 C 1.064716140 0.257361300 0.508776870 C12 C 1.208332060 0.304139430 0.556444380 C13 C 1.399445110 0.288319820 0.620883740 C14 C 1.455664650 0.225199980 0.640617510 C15 C 1.319868590 0.178817130 0.595598480 C16 C 1.121552480 0.193531750 0.528713680 C17 C 0.974213250 0.148000490 0.479813770 C18 C 0.785916320 0.166306750 0.416129020 C19 C 0.744969230 0.230739200 0.401453150 C20 C 0.541630870 0.252672970 0.333007030 H8 H 1.161086550 0.352012200 0.539942710 H9 H 1.508711020 0.324237690 0.657135600 H10 H 1.607239320 0.213594660 0.691717690 H11 H 1.362718140 0.130427460 0.610649590 H12 H 1.012724010 0.099221160 0.493542530 H13 H 0.667203550 0.133791480 0.376488720 H14 H 0.527542590 0.303900440 0.330502340 #END data_NPL2016_0K_ABAKEV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 3.977 _cell_length_b 9.0351 _cell_length_c 22.0432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.526224920 0.760186630 0.096233850 O1 O 0.087177410 1.023023750 0.182194710 C1 C 0.259014470 0.965434570 0.143674000 C2 C 0.353650690 0.805755820 0.143807860 C3 C 0.261186340 0.713949330 0.193195590 C4 C 0.354403980 0.568206160 0.191836790 C5 C 0.538451930 0.513639990 0.141531550 C6 C 0.619410780 0.615618320 0.094059020 C7 C 0.803510820 0.564833480 0.043074990 C8 C 0.902614110 0.419615740 0.039379370 C9 C 0.822639440 0.318764030 0.086333820 C10 C 0.644630720 0.364656830 0.136315600 H1 H 0.359596760 1.026809100 0.104152030 H2 H 0.119811660 0.761971260 0.230231870 H3 H 0.289953150 0.493636860 0.228607630 H4 H 0.861161450 0.644454120 0.007874910 H5 H 1.043262940 0.381291080 0.000321200 H6 H 0.903047020 0.204531380 0.082627730 H7 H 0.583140400 0.287530330 0.172341330 #END data_NPL2016_0K_ABUDAD # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.9546 _cell_length_b 7.2804 _cell_length_c 28.6275 _cell_angle_alpha 90.0 _cell_angle_beta 94.1422 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.872147310 0.709863780 0.205911810 N1 N 0.890210980 0.386692280 0.213798660 C1 C 0.663592460 0.459831310 0.157718300 C2 C 0.735612610 0.487917330 0.108055290 C3 C 0.627903970 0.356885330 0.070966860 C4 C 0.375844770 0.385653010 0.058401820 C5 C 0.275110530 0.244642880 0.022737220 C6 C 0.277185220 0.045843520 0.040759660 C7 C 0.114537690 0.009599100 0.079266350 C8 C 0.203080560 -0.130000930 0.116422680 C9 C 0.407253590 -0.062034150 0.147657980 C10 C 0.353389410 0.104934100 0.177456170 C11 C 0.550864300 0.179314100 0.209209780 C12 C 0.732471100 0.275895700 0.183280730 C13 C 0.821752410 0.554151700 0.195814690 H1 H 0.979740320 0.351620610 0.243841560 H2 H 0.487080050 0.495761530 0.160633640 H3 H 0.701084020 0.630802810 0.097947490 H4 H 0.918878320 0.471787770 0.109019780 H5 H 0.658521100 0.215741530 0.082872120 H6 H 0.716896480 0.371350330 0.038957930 H7 H 0.283827020 0.381216720 0.090131640 H8 H 0.349799960 0.524172790 0.044064520 H9 H 0.368786340 0.251511030 -0.008803870 H10 H 0.101544330 0.284136470 0.011846660 H11 H 0.448903160 0.009454810 0.053480540 H12 H 0.235282340 -0.046780310 0.011296510 H13 H -0.046560070 -0.039006900 0.062997650 H14 H 0.075969470 0.138412130 0.096590770 H15 H 0.067602470 -0.165281830 0.138798290 H16 H 0.247922400 -0.257591110 0.099027030 H17 H 0.546147010 -0.029777250 0.126000690 H18 H 0.468014680 -0.173778590 0.170912930 H19 H 0.216903320 0.067437050 0.199341420 H20 H 0.287267460 0.216538260 0.154932220 H21 H 0.487126790 0.277725860 0.234001900 H22 H 0.628427350 0.067287730 0.230350090 H23 H 0.819855440 0.180212060 0.161403990 #END data_NPL2016_0K_ABUDAD01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.8566 _cell_length_b 7.5908 _cell_length_c 28.1521 _cell_angle_alpha 90.0 _cell_angle_beta 97.3094 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.035644160 0.409873810 0.260853460 N1 N -0.157063460 0.577623010 0.197254910 C1 C -0.249222120 0.311841490 0.189674080 C2 C -0.439300450 0.224835570 0.213948010 C3 C -0.631483010 0.142830070 0.178893020 C4 C -0.565208390 -0.024069750 0.153330480 C5 C -0.768319280 -0.104637140 0.120449020 C6 C -0.870541910 0.018237380 0.079772370 C7 C -0.706399270 0.055607830 0.042174590 C8 C -0.716841890 0.244708240 0.022502730 C9 C -0.616236520 0.385448350 0.058596880 C10 C -0.357488330 0.362083500 0.074129920 C11 C -0.244580510 0.497430700 0.110176800 C12 C -0.314411370 0.484221390 0.160523670 C13 C -0.090242360 0.431202560 0.224071480 H1 H -0.125545140 0.706790010 0.203931020 H2 H -0.154733830 0.216828840 0.170560740 H3 H -0.360982300 0.125720920 0.239195650 H4 H -0.513783680 0.324786060 0.235482210 H5 H -0.696529850 0.242698620 0.152687960 H6 H -0.776119900 0.110638980 0.198558700 H7 H -0.423179450 0.004074520 0.132713740 H8 H -0.498932990 -0.121805910 0.180253260 H9 H -0.903489470 -0.140644800 0.142239790 H10 H -0.712603250 -0.227575090 0.105052060 H11 H -1.029829750 -0.039754160 0.061911950 H12 H -0.922443300 0.141934370 0.095143800 H13 H -0.529274190 0.025769840 0.057154500 H14 H -0.745492970 -0.036009580 0.012223230 H15 H -0.896128640 0.278129660 0.009627470 H16 H -0.623546740 0.250371840 -0.008846620 H17 H -0.709471600 0.384114270 0.089885930 H18 H -0.646364250 0.516014930 0.042381340 H19 H -0.323915190 0.230581720 0.089249660 H20 H -0.269367660 0.366963030 0.042066700 H21 H -0.281341190 0.631216490 0.096547540 H22 H -0.057453880 0.481079310 0.113558360 H23 H -0.494425400 0.521781820 0.161080600 #END data_NPL2016_0K_ACEMID03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -y,-x,1/2+z 5 -x+y,+y,1/2+z 6 +x,+x-y,1/2+z 7 2/3+x,1/3+y,1/3+z 8 2/3-y,1/3+x-y,1/3+z 9 2/3-x+y,1/3-x,1/3+z 10 2/3-y,1/3-x,5/6+z 11 2/3-x+y,1/3+y,5/6+z 12 2/3+x,1/3+x-y,5/6+z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3-y,2/3-x,1/6+z 17 1/3-x+y,2/3+y,1/6+z 18 1/3+x,2/3+x-y,1/6+z _cell_length_a 11.488 _cell_length_b 11.488 _cell_length_c 13.0472 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.178822740 -0.197534260 0.703905400 C2 C -0.317963450 -0.321769040 0.706028530 O1 O -0.415942470 -0.324034080 0.668845940 N1 N -0.323902070 -0.431967750 0.752054070 H1 H -0.414111910 -0.509882330 0.772171000 H2 H -0.244364010 -0.423675280 0.790906190 H3 H -0.164894670 -0.138385480 0.773229480 H4 H -0.098471930 -0.222026210 0.700383220 H5 H -0.172402320 -0.136681540 0.637880170 #END data_NPL2016_0K_ACEMID06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 +x,1/2-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 19.0989 _cell_length_b 7.5527 _cell_length_c 9.5962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.555730640 0.153864700 0.295846940 N1 N 0.576828360 0.171844320 0.527743800 C1 C 0.536954730 0.199402860 0.411401910 C2 C 0.466567210 0.287682370 0.436958020 H1 H 0.461122540 0.397702890 0.364150610 H2 H 0.459434860 0.336014880 0.543232810 H3 H 0.425238960 0.192320670 0.413420980 H4 H 0.624929000 0.119243110 0.515848110 H5 H 0.562536480 0.219840130 0.621153060 O2 O 0.715779850 0.014914140 0.479545570 N2 N 0.702415070 0.031694060 0.245339590 C3 C 0.740531050 0.000690050 0.363427150 C4 C 0.816663910 -0.049624170 0.339216330 H6 H 0.849565950 0.064708430 0.363409360 H7 H 0.827799360 -0.092379550 0.232801310 H8 H 0.830386050 -0.155179900 0.411649610 H9 H 0.651909660 0.068084600 0.254702050 H10 H 0.723791180 0.018959410 0.150223970 #END data_NPL2016_0K_ACIGID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5764 _cell_length_b 13.1384 _cell_length_c 11.8446 _cell_angle_alpha 90.0 _cell_angle_beta 102.5158 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.738217160 0.476417020 0.061253810 C1 C 0.634180040 0.397002360 0.118044680 C2 C 0.728470150 0.572276950 0.177694000 C3 C 0.725878000 0.682477100 0.128888350 C4 C 0.849334660 0.731648890 0.202730610 C5 C 0.824084990 0.750617150 0.324377880 C6 C 0.825448750 0.640835710 0.373704630 C7 C 0.854249650 0.571370800 0.276011830 C8 C 0.947600270 0.642203710 0.223221050 C9 C 0.649422670 0.249910050 -0.007058430 C10 C 0.599661150 0.142459180 -0.032509280 C11 C 0.518903540 0.596363840 0.252243150 C12 C 0.389834620 0.545980030 0.251639600 C13 C 0.904616010 0.466800240 0.318204620 C14 C 1.074670780 0.664608690 0.310729960 C15 C 0.987325320 0.606080990 0.112443160 N1 N 0.577458370 0.434577390 0.193622350 N2 N 0.609215940 0.536987780 0.213802760 N3 N 0.610390180 0.296449300 0.084441010 O1 O 0.718143940 0.292260170 -0.062239640 O2 O 0.539141080 0.685001900 0.281106790 H1 H 0.728074180 0.680483740 0.037365330 H2 H 0.638844740 0.722666440 0.137663210 H3 H 0.880613820 0.798890220 0.161976900 H4 H 0.731339250 0.787645830 0.320684020 H5 H 0.899828760 0.797899140 0.376201360 H6 H 0.901590410 0.630771900 0.451378700 H7 H 0.734503910 0.621224790 0.396744010 H8 H 0.548028890 0.259738050 0.123893070 H9 H 0.519798410 0.122972910 0.008373080 H10 H 0.679187870 0.089091650 -0.002847850 H11 H 0.568506440 0.134101850 -0.125948150 H12 H 0.356276170 0.500108100 0.174412180 H13 H 0.321476170 0.606222100 0.258972310 H14 H 0.398769590 0.494620980 0.325597150 H15 H 0.985809260 0.474033010 0.392456710 H16 H 0.936836860 0.423381350 0.251154000 H17 H 0.829346580 0.422781260 0.346487010 H18 H 1.132193960 0.595049130 0.329430030 H19 H 1.060965270 0.694516110 0.392879610 H20 H 1.132105700 0.720025630 0.274604010 H21 H 0.908589170 0.603587960 0.036131710 H22 H 1.031796590 0.530659680 0.123431960 H23 H 1.059284660 0.658913770 0.092349460 #END data_NPL2016_0K_ACIGID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 1/2+x,-y,1/2-z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,1/2+y,1/2-z 7 1/2-x,+y,1/2+z 8 1/2+x,1/2-y,+z _cell_length_a 12.7925 _cell_length_b 13.1586 _cell_length_c 19.1689 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.038094920 0.520555760 0.614943890 C1 C 0.102550330 0.421568180 0.571260590 C2 C 0.160310430 0.599413520 0.606509660 C3 C 0.132536860 0.712762950 0.592169420 C4 C 0.178687170 0.769386430 0.655834280 C5 C 0.298273180 0.771489680 0.646231990 C6 C 0.328095010 0.658467500 0.659321100 C7 C 0.222765030 0.604920300 0.676731920 C8 C 0.163510890 0.692781820 0.716547140 C9 C -0.036976080 0.295139340 0.586920890 C10 C -0.061056830 0.183593720 0.576177180 C11 C 0.279973920 0.584693170 0.498656220 C12 C 0.309797290 0.513257100 0.439926620 C13 C 0.237182540 0.504484370 0.714465500 C14 C 0.218838090 0.722417790 0.784782450 C15 C 0.048256990 0.675752580 0.735818650 N1 N 0.190125190 0.441518400 0.542125700 N2 N 0.216364070 0.543754800 0.549886360 N3 N 0.062819360 0.323701330 0.567145810 O1 O -0.098778000 0.354657960 0.612068940 O2 O 0.309418750 0.672839910 0.499605360 H1 H 0.166360180 0.738897600 0.543485020 H2 H 0.047980920 0.721795470 0.588770900 H3 H 0.143212820 0.843914690 0.663993770 H4 H 0.335574570 0.822198150 0.683791330 H5 H 0.320286270 0.795772010 0.594030260 H6 H 0.381149720 0.650082840 0.703535230 H7 H 0.366569360 0.624263550 0.614595650 H8 H 0.108405690 0.272200650 0.542688880 H9 H -0.016458900 0.149806980 0.533510680 H10 H -0.144350750 0.175656650 0.565929180 H11 H -0.042912410 0.142198510 0.624145040 H12 H 0.240863240 0.494388930 0.408859050 H13 H 0.342143710 0.442106750 0.459370620 H14 H 0.366461670 0.552959830 0.407520550 H15 H 0.283193650 0.515534630 0.761853370 H16 H 0.279245600 0.450343380 0.681526840 H17 H 0.162568560 0.470387650 0.729061140 H18 H 0.212683500 0.660601290 0.822689760 H19 H 0.181404000 0.789356310 0.807519600 H20 H 0.301469920 0.739565870 0.778469170 H21 H 0.038350020 0.608425700 0.768515410 H22 H -0.004380850 0.668670570 0.691478050 H23 H 0.020919580 0.741158740 0.765956800 #END data_NPL2016_0K_ACRDIN04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.4592 _cell_length_b 5.837 _cell_length_c 13.7934 _cell_angle_alpha 90.0 _cell_angle_beta 97.7178 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.062753450 0.773135800 0.112912830 C1 C 0.248734810 1.142151240 -0.023943410 C2 C 0.254122580 1.005833250 -0.103716040 C3 C 0.195416550 0.790131410 -0.111679280 C4 C 0.132925610 0.715793510 -0.040088400 C5 C -0.010914910 0.817197630 0.265210670 C6 C -0.020842120 0.942582740 0.347324970 C7 C 0.034630670 1.160538310 0.362137910 C8 C 0.098877750 1.247941100 0.294200450 C9 C 0.175839430 1.202755230 0.135530860 C10 C 0.184471670 1.071089000 0.052453840 C11 C 0.124987430 0.852750640 0.044500070 C12 C 0.055362020 0.901877350 0.192297980 C13 C 0.111455230 1.122634450 0.207466880 H1 H 0.293205030 1.306591040 -0.017371870 H2 H 0.303111920 1.060860150 -0.161513850 H3 H 0.200792400 0.684557480 -0.175574920 H4 H 0.087627560 0.552580910 -0.044569260 H5 H -0.052249450 0.651193740 0.252318050 H6 H -0.071398110 0.876538780 0.402194070 H7 H 0.025406150 1.256612070 0.427901360 H8 H 0.141327170 1.413793520 0.305056020 H9 H 0.219372890 1.368146740 0.144240440 #END data_NPL2016_0K_ACRDIN06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1511 _cell_length_b 22.996 _cell_length_c 13.1624 _cell_angle_alpha 90.0 _cell_angle_beta 96.2327 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.153409770 0.311796320 0.153508490 C1 C 0.675840160 0.393392210 0.156120700 C2 C 0.629607510 0.425471010 0.069099670 C3 C 0.423038390 0.419713870 0.009532590 C4 C 0.268253380 0.382279150 0.038044550 C5 C 0.026214630 0.241067600 0.265190480 C6 C 0.059150570 0.207422190 0.351011970 C7 C 0.260200220 0.209978980 0.415712430 C8 C 0.423869530 0.246258310 0.392869550 C9 C 0.557105760 0.319976730 0.276700710 C10 C 0.518974530 0.353803420 0.188657410 C11 C 0.309853540 0.347955690 0.128398540 C12 C 0.192757030 0.279600250 0.238373670 C13 C 0.396210850 0.282112790 0.304016520 H1 H 0.832667520 0.397492890 0.201938690 H2 H 0.749564050 0.455475090 0.044812550 H3 H 0.389367680 0.445534820 -0.059274410 H4 H 0.110301310 0.377231670 -0.006078260 H5 H -0.125105280 0.239886370 0.214849190 H6 H -0.068497740 0.178321180 0.370606160 H7 H 0.282233810 0.182840930 0.483350160 H8 H 0.577325620 0.248404530 0.441828000 H9 H 0.712512920 0.323124750 0.324126580 N2 N 0.246890040 0.010140250 0.900695330 C14 C 0.535069870 0.146771550 0.985291000 C15 C 0.391318960 0.167744200 1.048467590 C16 C 0.197755950 0.136160890 1.062805060 C17 C 0.152318700 0.084489120 1.013845500 C18 C 0.329393280 -0.066055860 0.788581230 C19 C 0.463999670 -0.090185730 0.724112940 C20 C 0.661500040 -0.061954520 0.704761290 C21 C 0.719629080 -0.010106330 0.750541340 C22 C 0.634302310 0.069395990 0.867317000 C23 C 0.493855150 0.093008140 0.932730460 C24 C 0.297959910 0.060949980 0.947130580 C25 C 0.383692330 -0.011933190 0.838073060 C26 C 0.583774660 0.016570580 0.818352230 H10 H 0.682729380 0.170617240 0.974060410 H11 H 0.423602760 0.208629760 1.088186530 H12 H 0.085939820 0.153608340 1.113287100 H13 H 0.006336110 0.059703080 1.023516490 H14 H 0.178506930 -0.086674370 0.804487170 H15 H 0.421080950 -0.131301470 0.686959960 H16 H 0.765451570 -0.082003210 0.653303430 H17 H 0.869797790 0.011604510 0.736116560 H18 H 0.783449550 0.092207470 0.854465820 #END data_NPL2016_0K_ADURIA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.9669 _cell_length_b 5.0308 _cell_length_c 23.9824 _cell_angle_alpha 90.0 _cell_angle_beta 97.7146 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.119825010 0.897313190 0.371473330 N2 N 0.059614110 0.858705180 0.329344580 C1 C 0.174657150 1.093095500 0.363940030 C2 C 0.233463210 1.150519400 0.406533470 C3 C 0.285837880 1.343826590 0.397263250 C4 C 0.280235370 1.480158700 0.346391830 C5 C 0.221282880 1.421531990 0.304308570 C6 C 0.168496670 1.228959900 0.312705020 C7 C 0.018529620 0.667609330 0.346790730 C8 C -0.051038460 0.578911960 0.310385840 C9 C 0.049973930 0.574547650 0.401334020 C10 C 0.032401870 0.370675430 0.439645950 C11 C -0.038380860 0.208165630 0.427195300 C12 C 0.115167430 0.728004820 0.414635770 O1 O 0.075535960 0.332417750 0.483953540 O2 O 0.163578720 0.714413280 0.461076160 H1 H 0.238317120 1.046225180 0.446135730 H2 H 0.321268770 1.630409350 0.339606440 H3 H 0.331330910 1.387531190 0.430420050 H4 H 0.216158730 1.526148100 0.264476020 H5 H 0.122452480 1.181477020 0.280536140 H6 H -0.100163550 0.591436690 0.332636460 H7 H -0.046161840 0.372639290 0.296915960 H8 H -0.060232490 0.704604720 0.273097160 H9 H -0.087296010 0.334074480 0.430379170 H10 H -0.044512100 0.126547970 0.384645640 H11 H -0.037051760 0.047904440 0.457821260 H12 H 0.144012550 0.562221130 0.481821140 #END data_NPL2016_0K_ADURIA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.8014 _cell_length_b 9.4142 _cell_length_c 18.2919 _cell_angle_alpha 90.0 _cell_angle_beta 112.9866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.660562330 0.651686000 0.973491820 O2 O 0.528613350 0.834070860 0.883510010 N1 N 0.614745770 0.588938170 1.081488320 N2 N 0.536792450 0.624287690 1.108749210 C1 C 0.474840430 0.716684700 1.058164380 C2 C 0.510010130 0.746102440 0.995624810 C3 C 0.600106760 0.660955210 1.014081990 C4 C 0.693750820 0.489442920 1.124945080 C5 C 0.773910090 0.451232040 1.100066290 C6 C 0.849543460 0.353355380 1.144515480 C7 C 0.846263730 0.293424660 1.213043090 C8 C 0.765976800 0.332343620 1.237218740 C9 C 0.689741290 0.429871340 1.193682450 C10 C 0.475486160 0.832101320 0.925035840 C11 C 0.375524320 0.918104830 0.899378030 C12 C 0.382500990 0.774919550 1.071667850 H1 H 0.626049220 0.720399790 0.928698860 H2 H 0.777243750 0.496979920 1.047059420 H3 H 0.911521780 0.324134540 1.124959140 H4 H 0.905520550 0.217319890 1.247211660 H5 H 0.762352740 0.286593950 1.290457530 H6 H 0.627063420 0.461093720 1.211669700 H7 H 0.340407720 0.921784890 0.834700270 H8 H 0.394631120 1.026933640 0.921396180 H9 H 0.319213240 0.875326500 0.921871410 H10 H 0.308437320 0.748329360 1.022654160 H11 H 0.386603500 0.890638370 1.077062410 H12 H 0.381377320 0.730082100 1.126246520 O3 O 0.223218270 0.053673390 0.017362110 O4 O 0.165381550 0.155080610 -0.125472730 N3 N 0.105056150 0.129968360 0.074838840 N4 N 0.014774530 0.213025220 0.052938440 C13 C -0.005403650 0.258058720 -0.019576030 C14 C 0.070964740 0.205944860 -0.048045020 C15 C 0.139516700 0.124312760 0.015166530 C16 C 0.144821150 0.063238650 0.150523820 C17 C 0.245447160 0.003449280 0.181420240 C18 C 0.281205830 -0.061105720 0.255734120 C19 C 0.218349800 -0.065848210 0.299470370 C20 C 0.118417260 -0.005061520 0.268222080 C21 C 0.081143470 0.059272150 0.193980720 C22 C 0.089143790 0.217814730 -0.120159270 C23 C 0.016825040 0.305284180 -0.188833260 C24 C -0.098454270 0.351526760 -0.060206450 H13 H 0.223371740 0.071935050 -0.036534260 H14 H 0.294779070 0.006972080 0.147990990 H15 H 0.359248420 -0.107508290 0.279459170 H16 H 0.246942510 -0.116145910 0.357321480 H17 H 0.068714800 -0.007804830 0.301702150 H18 H 0.004033240 0.107290440 0.169018340 H19 H 0.040276360 0.293598840 -0.238842790 H20 H 0.021046350 0.417236880 -0.171887670 H21 H -0.064854180 0.271414490 -0.206153200 H22 H -0.154565650 0.301603140 -0.114082990 H23 H -0.075025000 0.452975880 -0.077393290 H24 H -0.137955380 0.372072840 -0.020038010 #END data_NPL2016_0K_AGAKUP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9657 _cell_length_b 4.5027 _cell_length_c 16.1929 _cell_angle_alpha 90.0 _cell_angle_beta 95.4827 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.045628740 0.828390760 0.583595580 N1 N 0.117244980 1.051276150 0.521074090 N2 N 0.050799510 1.195615780 0.457989380 N3 N 0.181153830 1.222094080 0.481902600 C1 C 0.072595130 1.031396820 0.519614630 C2 C 0.113854990 1.414851530 0.407116560 C3 C 0.150071740 0.910021990 0.572892610 C4 C 0.068560380 1.388450680 0.403414460 C5 C 0.132468040 1.607508810 0.352617410 C6 C 0.042067590 1.553299130 0.345483880 C7 C 0.189223580 1.021131460 0.546562480 C8 C 0.139190010 1.237674450 0.467728440 C9 C 0.229137990 0.926271180 0.584706540 C10 C 0.149782990 0.704007490 0.636981670 C11 C 0.061013180 1.742988940 0.292001450 C12 C 0.106209160 1.770744040 0.295384930 C13 C 0.189942100 0.612258690 0.674163880 C14 C 0.229004040 0.721114850 0.648642460 H1 H 0.119813320 0.620500790 0.656696700 H2 H 0.258911440 1.012647200 0.564088450 H3 H 0.167478330 1.623520670 0.356784400 H4 H 0.259505380 0.643265290 0.679473490 H5 H 0.018179180 1.181696020 0.456414140 H6 H 0.007095580 1.531849770 0.342878990 H7 H 0.120560210 1.919821160 0.253223720 H8 H 0.040501850 1.870880160 0.247193060 H9 H 0.190918070 0.452280240 0.724275510 #END data_NPL2016_0K_AGAKUP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.6518 _cell_length_b 7.8297 _cell_length_c 13.4194 _cell_angle_alpha 90.0 _cell_angle_beta 113.2888 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.516669580 0.166838810 0.913331030 C2 C 0.718505330 -0.062766560 0.810676700 C3 C 0.675414580 -0.127052120 0.705514540 C4 C 0.550857050 -0.106948820 0.632245990 C5 C 0.464904710 -0.021536710 0.662018010 C6 C 0.506153150 0.043802250 0.767109810 C7 C 0.631945980 0.022812620 0.840202890 C8 C 0.493256190 0.252580460 0.998205000 C9 C 0.595432550 0.278335480 1.097063680 C10 C 0.579364690 0.363425810 1.182306200 C11 C 0.461637240 0.421979760 1.168041590 C12 C 0.359160780 0.396699070 1.069600150 C13 C 0.374967820 0.312713040 0.985132070 C14 C 0.740426160 0.129175340 1.033044860 N1 N 0.438342260 0.132720570 0.815155370 N2 N 0.638924950 0.103290530 0.936134600 N3 N 0.711726800 0.216982440 1.108243340 S1 S 0.886076820 0.064417770 1.061436560 H1 H 0.814187180 -0.078066640 0.866865050 H2 H 0.740232870 -0.194470660 0.679836980 H3 H 0.521561870 -0.159178510 0.551159960 H4 H 0.368454420 -0.004803420 0.606702910 H5 H 0.658613760 0.382674300 1.258547250 H6 H 0.449158220 0.487822930 1.234052270 H7 H 0.267713770 0.443015840 1.059644240 H8 H 0.297860090 0.291622420 0.907965720 H9 H 0.786293140 0.240228510 1.177940950 #END data_NPL2016_0K_AHEMAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 3.6349 _cell_length_b 11.6684 _cell_length_c 5.8246 _cell_angle_alpha 90.0 _cell_angle_beta 94.7362 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.177338620 0.430188130 0.672859580 N2 N -0.178085280 0.569744470 0.327877930 O1 O 0.337330860 0.367148840 0.828039770 O2 O -0.338121080 0.632748290 0.172625490 C1 C 0.021986560 0.385769190 0.469388270 C2 C 0.149843310 0.546710900 0.699007850 C3 C -0.022862100 0.614456980 0.531348810 C4 C -0.150801360 0.453233930 0.301487600 H1 H 0.047247120 0.294039990 0.453020420 H2 H 0.273815090 0.579835430 0.860217880 H3 H -0.048197560 0.706174710 0.547623450 H4 H -0.274738980 0.420092760 0.140309200 #END data_NPL2016_0K_AHEMAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 12.217 _cell_length_b 12.2619 _cell_length_c 6.6052 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.735245820 0.250337820 0.039873110 C2 C 0.514749030 0.246932210 0.002456090 C3 C 0.669913550 0.249666290 0.207965880 C4 C 0.580000660 0.247601200 -0.165810280 N1 N 0.557856180 0.247946010 0.194335600 N2 N 0.692088730 0.249323340 -0.151970330 O1 O 0.497414340 0.247326490 0.350540560 O2 O 0.752549110 0.249943180 -0.308156230 H1 H 0.823474080 0.251684670 0.046681500 H2 H 0.426516610 0.245584330 -0.004336300 H3 H 0.701708710 0.250434630 0.360370110 H4 H 0.548224310 0.246834140 -0.318217670 C5 C 0.390001560 0.488736680 0.527748050 C6 C 0.609590010 0.507240910 0.489059660 C7 C 0.455533590 0.490888140 0.695574270 C8 C 0.544060970 0.505089500 0.321235310 N3 N 0.567202340 0.500177440 0.681030240 N4 N 0.432389680 0.495779140 0.335778250 O3 O 0.628009030 0.502138740 0.836738860 O4 O 0.371591490 0.493786040 0.180065870 H5 H 0.302070430 0.481487560 0.534946390 H6 H 0.697522140 0.514494040 0.481866360 H7 H 0.424335320 0.485492910 0.848069160 H8 H 0.575252160 0.510491600 0.168737810 #END data_NPL2016_0K_AJAPOR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.0456 _cell_length_b 8.5321 _cell_length_c 13.8122 _cell_angle_alpha 90.0 _cell_angle_beta 97.374 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.677290260 0.339280490 0.539050030 N2 N 0.281472870 0.342161720 0.529702200 N3 N 0.523632990 0.132381960 0.593851180 N4 N 0.835565420 0.231518790 0.571544230 N5 N 0.132985370 0.227186720 0.792473850 N6 N 0.751001720 0.108762000 0.605034170 N7 N 0.322032280 0.214040840 0.769492490 N8 N -0.035786780 0.253252530 0.816503880 C1 C 0.382001100 0.025433860 0.639016320 C2 C 0.394119370 0.053285900 0.749013220 C3 C 0.484752730 0.276298260 0.554151630 H1 H 0.437854210 -0.093416840 0.625748390 H2 H 0.294641180 -0.034938210 0.781421100 H3 H 0.210944220 0.037116790 0.603050190 H4 H 0.567462420 0.042975070 0.781674700 H5 H 0.141539470 0.292881880 0.547354550 H6 H 0.275235580 0.454740720 0.508221180 #END data_NPL2016_0K_AJAPOR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.8579 _cell_length_b 6.0344 _cell_length_c 12.3122 _cell_angle_alpha 87.9039 _cell_angle_beta 98.1362 _cell_angle_gamma 103.4546 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.090451880 0.587492070 0.690129840 N2 N -0.285613600 0.298865290 0.594466020 N3 N -0.240853590 0.701347030 0.580352240 N4 N -0.178245970 0.104548220 0.880272920 N5 N 0.146990970 0.820992560 0.696353010 N6 N -0.050973600 0.882623310 0.630955900 N7 N -0.135728560 0.313464320 0.875989400 N8 N -0.244516740 -0.088550490 0.882458960 C1 C 0.256127550 0.460159320 0.763895910 C2 C -0.152177720 0.519354080 0.619384600 C3 C 0.164810220 0.437894640 0.878612110 H1 H 0.308860310 0.356195570 0.934066450 H2 H 0.235196470 0.292500150 0.728621890 H3 H 0.480092970 0.550398630 0.769029910 H4 H 0.178137730 0.607456740 0.909390100 H5 H -0.170747520 0.178895230 0.600639050 H6 H -0.444080940 0.277086540 0.530719010 #END data_NPL2016_0K_AJETAL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2613 _cell_length_b 7.4552 _cell_length_c 17.026 _cell_angle_alpha 90.0 _cell_angle_beta 88.3796 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.376931610 1.207863670 0.244024500 Cl1 Cl 0.172121010 1.002985590 0.535033370 O1 O 0.348015050 1.300511130 0.179049120 O2 O 0.410709230 1.040527630 0.233730920 N1 N 0.314306900 1.168409920 0.308963970 N2 N 0.367630270 1.023413320 0.415480870 C1 C 0.252338010 1.220478400 0.295835530 C2 C 0.214779420 1.172442270 0.358522940 C3 C 0.254181170 1.087159110 0.414409010 C4 C 0.246550000 1.010676380 0.488730410 C5 C 0.298764690 0.941608680 0.525329600 C6 C 0.357709080 0.951690400 0.486643030 C7 C 0.316635750 1.086077170 0.382248820 C8 C 0.423319540 1.361983000 0.297036970 C9 C 0.412253150 1.545092830 0.288388500 C10 C 0.448343460 1.664980590 0.330135090 C11 C 0.494999090 1.604431040 0.380247120 C12 C 0.504836890 1.419897510 0.387393040 C13 C 0.469286910 1.297118170 0.346094280 C14 C 0.533679190 1.736854670 0.425055000 H1 H 0.241666830 1.285891240 0.241445890 H2 H 0.164766900 1.194053000 0.364430610 H3 H 0.294193330 0.881303560 0.582953460 H4 H 0.398836300 0.898914050 0.515010530 H5 H 0.376668790 1.591250950 0.248941800 H6 H 0.440422730 1.807830900 0.323627500 H7 H 0.540839590 1.371230770 0.425859680 H8 H 0.476080720 1.154234060 0.352108290 H9 H 0.567340760 1.669119870 0.462057280 H10 H 0.503601370 1.821525780 0.462754200 H11 H 0.559945310 1.825724310 0.384904490 #END data_NPL2016_0K_AJETAL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8444 _cell_length_b 10.2177 _cell_length_c 13.6542 _cell_angle_alpha 90.0 _cell_angle_beta 100.8042 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.853943460 0.781332120 0.123943310 S1 S 0.786062340 1.143842640 -0.288803620 O1 O 0.805723460 1.278008340 -0.254893410 O2 O 0.859063540 1.089015510 -0.362604400 N1 N 0.834737760 1.042544540 -0.186567950 N2 N 0.681992810 1.121898040 -0.080178830 C1 C 0.173987610 1.021462920 -0.397126040 C2 C 0.326019080 1.051975050 -0.369465640 C3 C 0.424232080 0.964432330 -0.393605110 C4 C 0.564437940 0.992491860 -0.370375200 C5 C 0.606325530 1.110206650 -0.322628960 C6 C 0.775985110 1.039606290 -0.101395680 C7 C 0.835145350 0.930863000 -0.043813800 C8 C 0.789156330 0.911269500 0.045557570 C9 C 0.691117540 0.995883350 0.071008700 C10 C 0.929400670 0.868416650 -0.097393570 C11 C 0.925829520 0.937038480 -0.183433050 C12 C 0.640977070 1.098374060 0.005994620 C13 C 0.371856860 1.168625900 -0.320804230 C14 C 0.511897150 1.198410790 -0.296353470 H1 H 0.134553170 1.046045570 -0.475342640 H2 H 0.114284540 1.077296310 -0.351782420 H3 H 0.154157860 0.917470110 -0.387764430 H4 H 0.390220580 0.873341970 -0.431036730 H5 H 0.640271130 0.925421530 -0.389790980 H6 H 0.653591370 0.982974350 0.139892450 H7 H 0.992247820 0.783615710 -0.074122180 H8 H 0.980025700 0.923070640 -0.244174330 H9 H 0.563787660 1.164546640 0.025063670 H10 H 0.297048410 1.236781780 -0.301007770 H11 H 0.548391470 1.287125380 -0.256964400 #END data_NPL2016_0K_AKOVOL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4887 _cell_length_b 5.8613 _cell_length_c 11.464 _cell_angle_alpha 90.0 _cell_angle_beta 84.9179 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.236777990 0.634913080 0.023801710 N1 N 0.263544590 0.166677120 0.332453260 C1 C 0.337876250 0.100543720 0.224290700 C2 C 0.331369640 0.239041030 0.129895460 C3 C 0.246779460 0.460225300 0.138927860 C4 C 0.171464280 0.518643590 0.255266060 C5 C 0.181037580 0.374533350 0.347150270 H1 H 0.268494180 0.061754680 0.401623230 H2 H 0.400502370 -0.065889720 0.219657820 H3 H 0.390924900 0.183508580 0.045302560 H4 H 0.105809770 0.681951730 0.268833150 H5 H 0.125506380 0.414478930 0.435097300 #END data_NPL2016_0K_AKOVOL02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1839 _cell_length_b 19.6431 _cell_length_c 8.5798 _cell_angle_alpha 90.0 _cell_angle_beta 87.8958 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.798036260 0.014680730 0.185060180 N1 N 0.324251180 0.129444490 0.496340580 C1 C 0.263076130 0.069651820 0.428754280 C2 C 0.403299490 0.034185510 0.334362190 C3 C 0.621369770 0.057466800 0.301196940 C4 C 0.674765690 0.120661050 0.376258490 C5 C 0.529017580 0.154474480 0.469554650 H1 H 0.218319000 0.155899430 0.564551060 H2 H 0.098906760 0.053176030 0.455194910 H3 H 0.351490820 -0.012916350 0.282300480 H4 H 0.835536960 0.141330620 0.356963780 H5 H 0.565244440 0.201972240 0.526797610 S2 S 0.010491640 0.197155060 0.680918600 N2 N -0.134555920 0.394137000 0.439379720 C6 C -0.276820000 0.369330570 0.551567550 C7 C -0.236314110 0.309992960 0.626064620 C8 C -0.043732860 0.270639550 0.590773750 C9 C 0.098411890 0.299762830 0.471535520 C10 C 0.051591690 0.359392140 0.400363910 H6 H -0.165722750 0.438843380 0.387384770 H7 H -0.419883450 0.399739700 0.576016390 H8 H -0.350757770 0.291278710 0.714214020 H9 H 0.246075570 0.273083390 0.438783030 H10 H 0.155819590 0.382293190 0.310962180 #END data_NPL2016_0K_ALABUK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4803 _cell_length_b 20.2606 _cell_length_c 9.9225 _cell_angle_alpha 90.0 _cell_angle_beta 96.6362 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.211124390 0.950411510 0.086234680 N2 N 0.526850320 1.049778990 0.176154030 N3 N 0.673279910 1.097078900 0.234518510 N4 N 0.611480250 1.163359230 0.567759780 C1 C 0.053834880 0.903794510 0.036982490 C2 C -0.135913550 0.880112150 0.105557740 C3 C -0.163110300 0.906784100 0.232334390 C4 C -0.001413240 0.955453740 0.285061110 C5 C 0.184628490 0.975882780 0.208880420 C6 C 0.360593730 1.027077330 0.257212320 C7 C 0.402152600 1.062919410 0.376494910 C8 C 0.598110530 1.105891870 0.357001640 C9 C 0.718699260 1.153452640 0.454458390 C10 C 0.936771460 1.185126230 0.430449340 C11 C 1.044572310 1.228990620 0.526829950 C12 C 0.933506440 1.239751390 0.644321810 C13 C 0.718017900 1.205600350 0.659492470 H1 H 0.550549550 1.033688540 0.082432960 H2 H 0.080969500 0.884450490 -0.062268040 H3 H -0.258263860 0.842095760 0.060692230 H4 H -0.308762740 0.889959430 0.289097370 H5 H -0.017560410 0.977527330 0.382957190 H6 H 0.308492820 1.059855040 0.465751700 H7 H 1.015556900 1.174850610 0.337624060 H8 H 1.213194320 1.254295040 0.510972810 H9 H 1.011563080 1.273494760 0.722323510 H10 H 0.626133080 1.212438150 0.749824240 #END data_NPL2016_0K_ALABUK02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.9176 _cell_length_b 4.1228 _cell_length_c 21.8137 _cell_angle_alpha 90.0 _cell_angle_beta 130.558 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.045092010 0.623368560 0.222796730 N2 N -0.057842260 0.887410990 0.142478230 N3 N -0.105899110 1.046820110 0.098829710 N4 N -0.167044180 1.432319450 -0.092226920 C1 C 0.092224770 0.461818310 0.260102970 C2 C 0.113737840 0.379657990 0.223471410 C3 C 0.084050430 0.468165040 0.143196680 C4 C 0.034751650 0.634845870 0.103269250 C5 C 0.016946210 0.712206150 0.145610420 C6 C -0.034998330 0.881525470 0.107120940 C7 C -0.071094970 1.050056140 0.035330220 C8 C -0.114430420 1.148774010 0.033199980 C9 C -0.163734280 1.334980200 -0.030469600 C10 C -0.204876130 1.403018400 -0.026389680 C11 C -0.250718420 1.578697000 -0.088465880 C12 C -0.254354580 1.680940720 -0.152672380 C13 C -0.211437270 1.600933880 -0.151413280 H1 H -0.042922570 0.785580240 0.195252960 H2 H 0.113806780 0.394486430 0.322364900 H3 H 0.152329970 0.248852130 0.256787400 H4 H 0.098947350 0.406024610 0.112025930 H5 H 0.010220740 0.704383870 0.040618850 H6 H -0.067569050 1.101392060 -0.009498350 H7 H -0.199981110 1.317604320 0.024837250 H8 H -0.283214530 1.635104090 -0.086960850 H9 H -0.289419460 1.818606710 -0.202417890 H10 H -0.212711470 1.675800800 -0.200360460 #END data_NPL2016_0K_AMBACO05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 15.5405 _cell_length_b 11.7038 _cell_length_c 7.4629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109984070 0.919564760 0.023954060 C2 C 0.150696750 0.934287550 0.191511350 C3 C 0.187535260 1.037283470 0.238693610 C4 C 0.185114170 1.131013730 0.122021690 C5 C 0.145102060 1.118755730 -0.042072700 C6 C 0.107596660 1.014692250 -0.094722470 C7 C 0.065747390 1.004319210 -0.270165050 N1 N 0.071839010 0.817950160 -0.016553190 O1 O 0.036083450 0.916948470 -0.334610550 O2 O 0.061095040 1.104236530 -0.361245240 H1 H 0.152404760 0.862644590 0.283648920 H2 H 0.218452410 1.045347220 0.368343470 H3 H 0.213915210 1.211671720 0.159927040 H4 H 0.142063760 1.189781990 -0.134508990 H5 H 0.087464500 0.747649780 0.053752590 H6 H 0.050434820 0.806604750 -0.143192330 H7 H 0.032906490 1.088890210 -0.474180930 #END data_NPL2016_0K_AMBACO06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 11.6743 _cell_length_b 13.3089 _cell_length_c 7.5843 _cell_angle_alpha 90.0 _cell_angle_beta 145.8482 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032321530 0.133344360 0.431625590 C2 C 0.161926300 0.169110230 0.731451220 C3 C 0.096411350 0.175001800 0.820661320 C4 C -0.101660620 0.145877030 0.615349090 C5 C -0.231090180 0.110601790 0.320802750 C6 C -0.168412710 0.103122180 0.223812020 C7 C -0.307897910 0.063278560 -0.088012530 N1 N 0.099137090 0.131939820 0.346104560 O1 O -0.265200280 0.046083600 -0.187314430 O2 O -0.497885360 0.044049380 -0.268286670 H1 H 0.315250580 0.192569350 0.891961730 H2 H 0.200349090 0.202754110 1.053078600 H3 H -0.152349700 0.150808520 0.686324470 H4 H -0.384566970 0.087323870 0.157931100 H5 H 0.250768740 0.135554730 0.519540990 H6 H 0.012614950 0.093394810 0.148615690 H7 H -0.571992130 0.010067640 -0.455375880 #END data_NPL2016_0K_AMBNAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.4729 _cell_length_b 3.8954 _cell_length_c 18.607 _cell_angle_alpha 90.0 _cell_angle_beta 92.2881 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156418200 0.300463020 0.928001360 C2 C 0.223690390 0.225859100 0.961743110 C3 C 0.287358020 0.329080990 0.931722690 C4 C 0.285682340 0.513096570 0.866626490 C5 C 0.218117820 0.587515900 0.832776410 C6 C 0.154583680 0.482866680 0.863124200 C7 C 0.090336380 0.183730670 0.962544490 N1 N 0.349399070 0.604161070 0.834834750 O1 O 0.088933070 0.015584520 1.017163330 O2 O 0.028520090 0.281881610 0.926070300 H1 H -0.011547210 0.176057130 0.949557560 H2 H 0.224686320 0.084631970 1.011888940 H3 H 0.339142090 0.267936540 0.958178080 H4 H 0.393602860 0.629572560 0.867999650 H5 H 0.344999420 0.792173600 0.797638090 H6 H 0.216036580 0.727836700 0.782375170 H7 H 0.102861770 0.542151480 0.836722260 C8 C 0.427558750 0.709686340 0.154885680 C9 C 0.459945480 0.785810270 0.222315190 C10 C 0.428904730 0.678370640 0.284815740 C11 C 0.363702420 0.491246950 0.281800620 C12 C 0.331290280 0.414423150 0.214021130 C13 C 0.362884890 0.521709980 0.151704170 C14 C 0.463304240 0.830138920 0.090122340 N2 N 0.331150400 0.392702590 0.344026760 O3 O 0.517838850 1.002291420 0.089922990 O4 O 0.428088330 0.730164320 0.028076380 H8 H 0.451892580 0.836197460 -0.011567150 H9 H 0.510082380 0.930081940 0.224377620 H10 H 0.454653440 0.738627510 0.336703530 H11 H 0.361327120 0.406572380 0.390221780 H12 H 0.296700640 0.192439870 0.340730600 H13 H 0.280917780 0.271107500 0.210915790 H14 H 0.337539640 0.461030540 0.099846300 #END data_NPL2016_0K_AMBNAC04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.2155 _cell_length_b 8.4034 _cell_length_c 12.6296 _cell_angle_alpha 90.0 _cell_angle_beta 99.8425 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.061886040 0.333773050 0.409013370 O2 O 0.378417980 0.344071210 0.525174110 C1 C 0.190302160 0.300539240 0.504775130 C2 C -0.131725630 0.041243820 0.724690270 C3 C 0.073440520 0.213089520 0.578806900 C4 C -0.137813000 0.152829100 0.547333040 C5 C 0.080706770 0.101497470 0.755967560 C6 C -0.239198340 0.068325000 0.618988230 C7 C 0.181391090 0.185066740 0.683807050 N1 N -0.236462400 -0.037213120 0.798093950 H1 H 0.144791720 0.401426050 0.368920350 H2 H -0.135444500 -0.086226070 0.860645010 H3 H -0.359031580 -0.110361890 0.765847130 H4 H -0.221956560 0.173007710 0.466150610 H5 H 0.165400260 0.081830140 0.837390700 H6 H -0.403192110 0.022630350 0.593817960 H7 H 0.345677760 0.230415830 0.707243430 #END data_NPL2016_0K_AMBZPH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 9.2931 _cell_length_b 9.2931 _cell_length_c 10.9372 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759447750 0.543003210 0.021040080 C2 C 0.855027640 0.675492140 0.100483150 C3 C 1.012190610 0.711837110 0.136459770 C4 C 1.081464830 0.617540270 0.092258300 C5 C 0.987279480 0.486293700 0.011230900 C6 C 0.828776220 0.449425490 -0.022850870 C7 C 0.464832790 0.344651820 -0.058619960 C8 C 0.356712340 0.331409890 -0.152780900 C9 C 0.234629360 0.178017190 -0.194807610 C10 C 0.214063590 0.031043630 -0.141875970 C11 C 0.320839580 0.043784570 -0.046458210 C12 C 0.445042750 0.198142990 -0.006737930 C13 C 0.592892110 0.513472210 -0.016507840 N1 N 1.241580740 0.658093100 0.123816330 N2 N 0.095333410 -0.123137190 -0.186481510 O1 O 0.561982200 0.626949500 -0.015043060 H1 H 0.802439830 0.749495540 0.132794490 H2 H 1.083726680 0.814149580 0.198713660 H3 H 1.039965760 0.414199100 -0.025399130 H4 H 0.759145350 0.348549560 -0.086256300 H5 H 0.370324390 0.444648490 -0.191854720 H6 H 0.153559900 0.170240110 -0.269035880 H7 H 0.305814930 -0.068398800 -0.003906930 H8 H 0.525744560 0.205114850 0.067268730 H9 H 1.272215420 0.568956150 0.113569040 H10 H 1.289095250 0.726628740 0.200114820 H11 H 0.058980090 -0.219365750 -0.128237610 H12 H -0.000674250 -0.125723840 -0.231503180 #END data_NPL2016_0K_AMBZPH02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.652 _cell_length_b 8.2269 _cell_length_c 23.851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.221274950 0.361179990 0.085827680 N1 N 0.541792990 1.094398630 0.046316910 N2 N -0.524708770 0.397484890 0.284572780 C1 C 0.464802200 0.653253030 0.065297230 C2 C 0.559649810 0.800230340 0.048700310 C3 C 0.442230460 0.946797860 0.061125430 C4 C 0.229284530 0.939763520 0.091323270 C5 C 0.137930890 0.791700920 0.108698850 C6 C 0.253574580 0.645595310 0.096111550 C7 C 0.157644480 0.482990130 0.111120510 C8 C -0.024858170 0.470209910 0.156131140 C9 C -0.006787410 0.553748850 0.207072330 C10 C -0.168228220 0.527814150 0.249943610 C11 C -0.354890550 0.417149320 0.243021250 C12 C -0.371939830 0.331891590 0.192115340 C13 C -0.207259430 0.356391060 0.150044340 H1 H 0.438541350 1.193342300 0.050863410 H2 H 0.645211770 1.094900770 0.011908830 H3 H -0.471815600 0.422895240 0.324014850 H4 H -0.619775380 0.293843650 0.282473110 H5 H 0.552192630 0.540022990 0.054943970 H6 H 0.725549060 0.803853270 0.025846640 H7 H 0.135159600 1.051427680 0.100757840 H8 H -0.028359170 0.789398920 0.131192470 H9 H 0.137376630 0.638493370 0.213534560 H10 H -0.150385990 0.593017650 0.289258700 H11 H -0.514580230 0.245275730 0.186204060 H12 H -0.216533990 0.286840080 0.111552320 #END data_NPL2016_0K_AMNTPY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.4593 _cell_length_b 4.9732 _cell_length_c 14.5636 _cell_angle_alpha 90.0 _cell_angle_beta 106.5883 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322329090 0.170770180 0.478010260 C2 C 0.213024740 -0.052090620 0.467985070 C3 C 0.194158210 -0.178731360 0.549525620 C4 C 0.280440110 -0.084160080 0.638953690 C5 C 0.383851110 0.137517590 0.642476780 N1 N 0.404901810 0.260573650 0.566233590 N2 N 0.350472240 0.305354610 0.404133150 N3 N 0.121478620 -0.159101140 0.375192170 O1 O 0.151929280 -0.069475720 0.302843220 O2 O 0.019399460 -0.335464900 0.372704950 H1 H 0.437758450 0.449262640 0.419391350 H2 H 0.302289050 0.238746840 0.336597410 H3 H 0.111159000 -0.348392450 0.539967360 H4 H 0.269272370 -0.177278500 0.703896420 H5 H 0.454155560 0.219533140 0.711150320 #END data_NPL2016_0K_AMNTPY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.7347 _cell_length_b 7.0525 _cell_length_c 18.0047 _cell_angle_alpha 90.0 _cell_angle_beta 94.9601 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.767220860 0.580820150 0.919431630 N2 N 0.768120040 0.292480490 0.977023390 N3 N 0.271477620 0.174002990 0.875968320 C1 C 0.646459920 0.408120740 0.924182780 C2 C 0.410054300 0.357520090 0.873801430 C3 C 0.305086920 0.486957200 0.819841280 C4 C 0.431694180 0.662726960 0.816131240 C5 C 0.662868090 0.701122530 0.867702760 O1 O 0.350598040 0.063088390 0.926781360 O2 O 0.081201820 0.137493760 0.827664410 H1 H 0.679213730 0.167192910 0.988246280 H2 H 0.125933060 0.444882930 0.782161280 H3 H 0.355928800 0.767128060 0.775168120 H4 H 0.769492730 0.837475460 0.867062080 H5 H 0.930726780 0.344649010 1.010614390 #END data_NPL2016_0K_AMNTPY02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.7379 _cell_length_b 7.0514 _cell_length_c 18.2082 _cell_angle_alpha 90.0 _cell_angle_beta 100.0752 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.347856320 0.081023010 0.580578330 N2 N 0.291092260 -0.207409700 0.522976850 N3 N -0.104308770 -0.325745710 0.624035620 O1 O -0.245710200 -0.362352300 0.672438520 O2 O -0.076439280 -0.436609070 0.573145390 C1 C 0.222322630 -0.091669920 0.575810270 C2 C 0.036249170 -0.142175700 0.626167890 C3 C -0.014793100 -0.012648220 0.680113100 C4 C 0.115464820 0.163140110 0.683821020 C5 C 0.295154590 0.201425810 0.632283590 H1 H 0.190656820 -0.332634100 0.511821770 H2 H 0.420191100 -0.155456580 0.489386200 H3 H -0.156236940 -0.054670200 0.717789080 H4 H 0.080585140 0.267623910 0.724762440 H5 H 0.402436780 0.337770630 0.632935260 #END data_NPL2016_0K_APUSAF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 10.2828 _cell_length_b 7.3303 _cell_length_c 12.3407 _cell_angle_alpha 90.0 _cell_angle_beta 104.6117 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563842570 0.717957820 0.091457280 C2 C 0.430472570 0.789212980 0.032937330 C3 C 0.338891220 0.835119870 0.095587150 C4 C 0.212515810 0.902860880 0.043021510 C5 C 0.175548330 0.925714600 -0.072736110 C6 C 0.265877980 0.880367590 -0.135814540 C7 C 0.392215210 0.812721950 -0.083554880 C8 C 0.662796840 0.670138060 0.039437400 C9 C 0.789911530 0.603547200 0.104178810 C10 C 0.897002890 0.551366530 0.047762640 C11 C 0.894866320 0.603842790 -0.061802950 C12 C 1.005087620 0.447250690 0.108442250 C13 C 1.438865650 0.280301630 -0.091599720 C14 C 1.572674520 0.211079770 -0.032622260 C15 C 1.664149200 0.163501560 -0.095030970 C16 C 1.790962990 0.097739110 -0.041975410 C17 C 1.828405720 0.078345910 0.074016940 C18 C 1.738067190 0.124987300 0.136830380 C19 C 1.611285560 0.190646470 0.084079650 C20 C 1.341837210 0.336195580 -0.039521880 C21 C 1.213197970 0.396586420 -0.104919580 C22 C 1.106081910 0.449017430 -0.048648970 C23 C 1.108130680 0.396216050 0.060825510 C24 C 0.997878320 0.552771850 -0.109433500 O1 O 0.584062540 0.703207900 0.201294000 O2 O 0.813944690 0.585754860 0.208367990 O3 O 1.416235020 0.284932590 -0.201963560 O4 O 1.187822980 0.408616540 -0.209470070 H1 H 0.679081080 0.656546220 0.229711810 H2 H 0.368336840 0.816942960 0.185403530 H3 H 0.142761440 0.937839960 0.092504010 H4 H 0.076980640 0.978536380 -0.113724840 H5 H 0.237695610 0.897790460 -0.225911240 H6 H 0.460837400 0.778393280 -0.134002890 H7 H 0.643500500 0.679933320 -0.050186750 H8 H 0.813824460 0.687309130 -0.109840010 H9 H 1.005832820 0.407772340 0.193069850 H10 H 1.322399360 0.335679950 -0.230391040 H11 H 1.634336690 0.179030600 -0.185029920 H12 H 1.860691380 0.061602930 -0.091254780 H13 H 1.927308500 0.027036090 0.115382540 H14 H 1.766519110 0.109878160 0.227083480 H15 H 1.542407990 0.225264150 0.134242760 H16 H 1.362924110 0.335053160 0.050421420 H17 H 1.189152800 0.312462020 0.108654350 H18 H 0.996957480 0.591956930 -0.194148760 #END data_NPL2016_0K_APUSAF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 12.4082 _cell_length_b 4.1692 _cell_length_c 35.4356 _cell_angle_alpha 90.0 _cell_angle_beta 97.6308 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.819015400 0.385641940 0.380237370 C2 C 0.756544470 0.564615910 0.348718220 C3 C 0.812653400 0.729353000 0.322867740 C4 C 0.756168430 0.900634200 0.292908640 C5 C 0.642970200 0.909125770 0.288204550 C6 C 0.586397350 0.744298610 0.313616550 C7 C 0.642598050 0.573236270 0.343603920 C8 C 0.774120230 0.249463090 0.409992850 C9 C 0.840470550 0.065019470 0.438307570 C10 C 0.791731830 -0.094305770 0.469813790 C11 C 0.680081570 -0.093889130 0.472429970 C12 C 0.861963880 -0.251775420 0.498037740 C13 C 0.682437810 -0.885877140 0.620038730 C14 C 0.744516540 -1.065916620 0.651552510 C15 C 0.688019330 -1.232595460 0.677132960 C16 C 0.744143880 -1.404880140 0.707077770 C17 C 0.857357340 -1.412531480 0.712027730 C18 C 0.914310680 -1.245905370 0.686875610 C19 C 0.858470240 -1.073866860 0.656900290 C20 C 0.727781720 -0.746686290 0.590559780 C21 C 0.661525610 -0.562481430 0.562197090 C22 C 0.710329270 -0.403396080 0.530689400 C23 C 0.821971120 -0.404075410 0.528056110 C24 C 0.640096670 -0.246014750 0.502457660 O1 O 0.924209940 0.359843120 0.377870160 O2 O 0.940666730 0.034421310 0.437486150 O3 O 0.577283810 -0.858611520 0.622404530 O4 O 0.561253830 -0.532534250 0.562910210 H1 H 0.954695970 0.231907750 0.401155950 H2 H 0.900520400 0.721226690 0.326704260 H3 H 0.800560490 1.027647480 0.273194050 H4 H 0.598927870 1.042421870 0.264810780 H5 H 0.498313630 0.748089780 0.309936520 H6 H 0.597327000 0.442831030 0.362710170 H7 H 0.688867620 0.281764540 0.411624150 H8 H 0.623431660 0.023257840 0.450947890 H9 H 0.948028500 -0.250820850 0.495740140 H10 H 0.547018100 -0.730141050 0.599130210 H11 H 0.600142800 -1.225091580 0.673108730 H12 H 0.699458990 -1.533356880 0.726587210 H13 H 0.901115900 -1.546599180 0.735412740 H14 H 1.002402110 -1.249068080 0.690747500 H15 H 0.904012790 -0.942082240 0.637995580 H16 H 0.813059720 -0.779123730 0.588983450 H17 H 0.878609050 -0.521415280 0.549526690 H18 H 0.554032860 -0.247003470 0.504752990 #END data_NPL2016_0K_ATAWIC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2223 _cell_length_b 5.6647 _cell_length_c 13.7334 _cell_angle_alpha 90.0 _cell_angle_beta 107.6923 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566024310 0.259603010 0.234973370 C2 C 0.501626650 0.300271880 0.314197700 C3 C 0.580481640 0.335624280 0.425013320 C4 C 0.667644250 0.532027630 0.449439690 C5 C 0.424633640 0.521808170 0.282284710 C6 C 0.342872190 0.498726780 0.173499450 C7 C 0.409266010 0.453495970 0.097167940 C8 C 0.484852890 0.232843610 0.126950630 N1 N 0.644090160 0.044829710 0.267455310 O1 O 0.641597000 -0.108079460 0.204867090 O2 O 0.706618610 0.044606930 0.356088550 O3 O 0.432856170 0.099661740 0.312423680 O4 O 0.560582500 0.217180390 0.491165110 H1 H 0.626230690 0.404469980 0.238562460 H2 H 0.447182070 0.054500360 0.383563920 H3 H 0.623326110 0.700989680 0.446357870 H4 H 0.717070770 0.539450540 0.395470410 H5 H 0.725352570 0.505922480 0.526449260 H6 H 0.376987690 0.543325550 0.337395430 H7 H 0.478633450 0.678547310 0.287460480 H8 H 0.290837430 0.658689650 0.153236940 H9 H 0.284258850 0.351657710 0.171345570 H10 H 0.462893910 0.607257410 0.094381210 H11 H 0.350064500 0.430822500 0.020136660 H12 H 0.431079590 0.077958320 0.124908240 H13 H 0.534236270 0.201636260 0.074100540 #END data_NPL2016_0K_ATAWIC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3068 _cell_length_b 10.6585 _cell_length_c 11.2551 _cell_angle_alpha 100.2748 _cell_angle_beta 110.9293 _cell_angle_gamma 97.6838 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279278770 0.836266550 0.032331160 C2 C 0.289640460 0.691765870 -0.001180620 C3 C 0.449767900 0.668386730 -0.034851780 C4 C 0.634777510 0.733500150 0.061041670 C5 C 0.300149980 0.633445490 0.117453660 C6 C 0.145933660 0.652719840 0.157761830 C7 C 0.141576190 0.797519890 0.190616640 C8 C 0.125508530 0.854693630 0.072051390 N1 N 0.269038110 0.890402320 -0.086173650 O1 O 0.143598120 0.936488560 -0.138075000 O2 O 0.393637190 0.884887800 -0.119539220 O3 O 0.134574850 0.627799690 -0.111356350 O4 O 0.421410470 0.585701210 -0.133263930 H1 H 0.403749630 0.893051220 0.109295030 H2 H 0.170145910 0.566446240 -0.166953820 H3 H 0.683895360 0.668825610 0.124754050 H4 H 0.643224690 0.827501600 0.122376800 H5 H 0.718375390 0.745860840 0.006482340 H6 H 0.299532820 0.529792520 0.088764150 H7 H 0.425333150 0.679441520 0.200474310 H8 H 0.022832260 0.599323450 0.076654300 H9 H 0.156934660 0.611024320 0.241627120 H10 H 0.262255150 0.850886200 0.274950960 H11 H 0.030775980 0.810866070 0.218658480 H12 H 0.122210440 0.958105260 0.092427380 H13 H 0.003073050 0.804399310 -0.010907510 C9 C 0.220801680 0.163519460 0.467828490 C10 C 0.210339980 0.308029000 0.501091600 C11 C 0.050190170 0.331443010 0.534689130 C12 C -0.134804100 0.266158540 0.438859650 C13 C 0.199556760 0.365958410 0.382170290 C14 C 0.354507370 0.347185400 0.342641630 C15 C 0.358838080 0.202381720 0.309707550 C16 C 0.374504090 0.144935170 0.428016570 N2 N 0.231187470 0.109611240 0.586485210 O5 O 0.356733740 0.063678290 0.638512960 O6 O 0.106645980 0.115236860 0.619896720 O7 O 0.365346940 0.372204820 0.611184580 O8 O 0.078457440 0.414334580 0.632934710 H14 H 0.096300570 0.106654260 0.390975630 H15 H 0.329792610 0.433899200 0.666484650 H16 H -0.218013770 0.252766650 0.493543000 H17 H -0.142999000 0.172625210 0.376855650 H18 H -0.184605100 0.331228260 0.375810930 H19 H 0.074750140 0.319352760 0.299018400 H20 H 0.199288220 0.469506580 0.410362410 H21 H 0.344094100 0.389016380 0.258943400 H22 H 0.477218420 0.400573390 0.424136050 H23 H 0.469353380 0.189021150 0.281297420 H24 H 0.238360470 0.149301190 0.225020530 H25 H 0.377468640 0.041472070 0.407420490 H26 H 0.496996980 0.194970250 0.511039790 #END data_NPL2016_0K_ATCPEN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6745 _cell_length_b 7.7173 _cell_length_c 6.6424 _cell_angle_alpha 90.0 _cell_angle_beta 98.5138 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308297220 0.160300440 0.293554730 C2 C 0.246683550 0.012740840 0.284561540 C3 C 0.126412150 0.025979590 0.268316290 C4 C 0.420552720 0.144789200 0.301922720 C5 C 0.262068290 0.327816560 0.291923010 C6 C 0.081472550 -0.107411950 0.386196280 N1 N 0.287728360 -0.147294740 0.278226480 N2 N 0.511925200 0.132174120 0.308705710 N3 N 0.224370850 0.464356630 0.290578020 N4 N 0.045989250 -0.212681510 0.479220870 H1 H 0.104240280 0.153665610 0.318831730 H2 H 0.091160280 0.013371410 0.108078880 H3 H 0.367253940 -0.167841960 0.306978580 H4 H 0.242504110 -0.252488430 0.294353060 #END data_NPL2016_0K_ATCPEN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.4529 _cell_length_b 5.4698 _cell_length_c 10.6359 _cell_angle_alpha 90.0 _cell_angle_beta 101.3593 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119402370 0.010895640 0.189503160 C2 C 0.224655800 -0.192767390 0.255340330 C3 C 0.138724770 -0.268436030 0.377090550 C4 C 0.202543870 0.087103550 0.077408530 C5 C -0.072186440 0.143539960 0.232069200 C6 C 0.234789650 -0.505652960 0.425917240 N1 N 0.404112140 -0.325451400 0.218306390 N2 N 0.270353860 0.149213700 -0.013960600 N3 N -0.228518510 0.251783820 0.266823530 N4 N 0.310769480 -0.693273300 0.464554420 H1 H -0.065640420 -0.271103530 0.359462630 H2 H 0.198385490 -0.129556990 0.450891540 H3 H 0.468923390 -0.280119670 0.138778440 H4 H 0.474771670 -0.477112190 0.265947970 #END data_NPL2016_0K_AWELOE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7689 _cell_length_b 6.0343 _cell_length_c 14.7729 _cell_angle_alpha 90.0 _cell_angle_beta 99.6307 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296777270 0.761696070 0.365397890 C2 C 0.104638550 0.668306920 0.277283520 C3 C 0.282182550 0.425381520 0.281084100 C4 C 0.404166860 0.454520850 0.330454360 C5 C 0.411658490 0.652052220 0.379661300 C6 C 0.501569110 0.324025320 0.332685060 C7 C 0.515891710 0.733769900 0.424340580 C8 C 0.606862560 0.397940160 0.380774580 C9 C 0.614834650 0.603857320 0.426034870 C10 C 0.828243510 0.597779810 0.483321020 O1 O 0.270631020 0.940640040 0.393931570 O2 O 0.851077160 0.423136790 0.449531400 N1 N 0.223440520 0.615643390 0.312569870 N2 N 0.719165450 0.690151740 0.473350260 N3 N 0.910675340 0.723538460 0.539037470 H1 H 0.086875140 0.830865740 0.303855660 H2 H 0.046152220 0.546184110 0.299387050 H3 H 0.089135600 0.674515700 0.202070910 H4 H 0.277208920 0.429160910 0.206186490 H5 H 0.243185280 0.269526850 0.298735810 H6 H 0.497982980 0.167022410 0.296593290 H7 H 0.518963030 0.893306330 0.458587950 H8 H 0.683901690 0.299833000 0.383242890 H9 H 0.709180730 0.825865260 0.511043150 H10 H 0.992528070 0.683528180 0.533867870 H11 H 0.897169890 0.888346130 0.542304340 #END data_NPL2016_0K_AWELOE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.3687 _cell_length_b 11.653 _cell_length_c 11.6548 _cell_angle_alpha 90.0 _cell_angle_beta 91.6387 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340227890 0.320708470 0.570494570 C2 C 0.431869270 0.135485270 0.485008070 C3 C 0.334523050 0.310403390 0.366946770 C4 C 0.278380310 0.428947510 0.403811430 C5 C 0.283244050 0.434084930 0.523058520 C6 C 0.223961430 0.524532630 0.340886920 C7 C 0.236353170 0.532199620 0.581939350 C8 C 0.176245890 0.624744760 0.398067680 C9 C 0.182168470 0.629222840 0.518758270 C10 C 0.083434780 0.833944390 0.538406420 O1 O 0.357244700 0.291672930 0.670584770 O2 O 0.072466020 0.858404650 0.437039660 N1 N 0.373190240 0.253375860 0.476093080 N2 N 0.136188390 0.727544010 0.581408140 N3 N 0.039907530 0.910385470 0.623626320 H1 H 0.482314910 0.121285780 0.572664630 H2 H 0.541407480 0.118942890 0.425788340 H3 H 0.320766140 0.075234860 0.465929020 H4 H 0.225915320 0.266172600 0.318002620 H5 H 0.455149800 0.311637550 0.313876950 H6 H 0.217782480 0.523137610 0.247815590 H7 H 0.241788940 0.532470540 0.675081720 H8 H 0.134109660 0.700155300 0.350831780 H9 H 0.132055820 0.718269530 0.667231020 H10 H 0.021183090 0.993960380 0.605488940 H11 H 0.078537370 0.894797010 0.705778960 #END data_NPL2016_0K_AWEWAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.6745 _cell_length_b 7.2048 _cell_length_c 12.8503 _cell_angle_alpha 90.0 _cell_angle_beta 100.0643 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928898550 0.870238250 0.851090690 C2 C 0.816858240 0.890410920 0.873824320 C3 C 0.797903030 0.888786580 0.977389960 C4 C 0.694170310 0.898167860 0.998978690 C5 C 0.608282320 0.909917300 0.915433390 C6 C 0.624966010 0.915120000 0.811274060 C7 C 0.729293860 0.907807900 0.789951380 C8 C 0.685357640 0.876856850 0.593568200 C9 C 0.732099680 0.918965790 0.496551260 C10 C 0.840670410 0.894692020 0.492020310 C11 C 0.878311370 0.928244160 0.398295760 C12 C 0.807841790 0.985682810 0.308544430 C13 C 0.699272390 1.007511040 0.312323330 C14 C 0.661372350 0.972108440 0.405500350 N1 N 0.752326890 0.918372930 0.686846490 O1 O 0.960173960 1.020568060 0.788983460 O2 O 0.593825600 0.820475560 0.587813230 H1 H 0.985938780 0.855945120 0.925138280 H2 H 0.935281650 0.746234650 0.803595750 H3 H 0.865575840 0.877296110 1.041693680 H4 H 0.680636710 0.895375490 1.079896230 H5 H 0.527031860 0.916061700 0.931017980 H6 H 0.558502160 0.922361560 0.746305850 H7 H 0.896227670 0.848628760 0.561073420 H8 H 0.962474000 0.908457580 0.395268830 H9 H 0.837277590 1.012128190 0.235665120 H10 H 0.644152780 1.050916560 0.242368470 H11 H 0.577033520 0.984021460 0.409482270 H12 H 0.825423390 0.971593990 0.682447400 H13 H 0.949985620 1.133964530 0.825786610 #END data_NPL2016_0K_AWEWAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1519 _cell_length_b 12.7603 _cell_length_c 18.1324 _cell_angle_alpha 90.0 _cell_angle_beta 92.4271 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296924090 0.053355310 0.194162210 C2 C 0.279243710 -0.002742040 0.267066990 C3 C 0.465505230 0.017145730 0.323295900 C4 C 0.473030050 -0.039963920 0.388717700 C5 C 0.290674050 -0.118785460 0.397846250 C6 C 0.101323260 -0.140228370 0.342949450 C7 C 0.094389470 -0.082774460 0.277133220 C8 C -0.248017610 -0.186675390 0.207698580 C9 C -0.393969340 -0.187698570 0.134139710 C10 C -0.318367350 -0.130320600 0.072892800 C11 C -0.459153300 -0.138068260 0.005892480 C12 C -0.675607750 -0.203276530 -0.000643480 C13 C -0.750329270 -0.261407710 0.060010460 C14 C -0.609360420 -0.254118770 0.126824100 N1 N -0.093198260 -0.100118240 0.219866300 O1 O 0.053141050 0.092720380 0.163894980 O2 O -0.269508470 -0.257977140 0.251878750 H1 H 0.439691310 0.116707550 0.199422010 H2 H 0.362214900 -0.000738050 0.151976960 H3 H 0.607864450 0.078306560 0.315179550 H4 H 0.619465170 -0.023249620 0.431737240 H5 H 0.293692870 -0.164148670 0.448411800 H6 H -0.040154820 -0.201396070 0.349631220 H7 H -0.149571410 -0.079658250 0.076444730 H8 H -0.398693150 -0.093533030 -0.041283290 H9 H -0.784940320 -0.209157220 -0.052877220 H10 H -0.917994430 -0.312609230 0.055056730 H11 H -0.661277450 -0.299636340 0.174361230 H12 H -0.107260170 -0.041124130 0.182518020 H13 H -0.016268950 0.140815530 0.199013520 #END data_NPL2016_0K_AWUNOV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,1/2-z 4 1/2+x,1/2-y,1/2-z 5 +y,-x,-z 6 -y,+x,-z 7 1/2+y,1/2+x,1/2+z 8 1/2-y,1/2-x,1/2+z _cell_length_a 13.1301 _cell_length_b 13.1301 _cell_length_c 13.6537 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.293864070 0.367629320 0.055853310 O2 O 0.192883580 0.611624100 0.092904840 N1 N -0.012191880 0.373378230 -0.045598060 N2 N 0.141735160 0.437071550 0.003326810 N3 N 0.352746050 0.548536070 0.127525750 N4 N 0.502449090 0.621140670 0.176800130 C1 C 0.085844040 0.352622200 -0.029463150 C2 C 0.130159960 0.257240100 -0.046195550 C3 C 0.066978760 0.180150920 -0.080049250 C4 C -0.035774940 0.200092930 -0.096692270 C5 C -0.071247840 0.298081080 -0.078436900 C6 C 0.233528610 0.437847800 0.048709530 C7 C 0.256752880 0.544142590 0.091857320 C8 C 0.401536510 0.631848020 0.171820970 C9 C 0.555603010 0.694766680 0.220632240 C10 C 0.511192950 0.781063650 0.261417930 C11 C 0.405636310 0.790307330 0.256499400 C12 C 0.348562160 0.714611000 0.211524720 H1 H 0.100888560 0.502369980 0.010438080 H2 H 0.398510840 0.487298880 0.116983740 H3 H 0.210103270 0.245506980 -0.031848200 H4 H 0.098117280 0.105035100 -0.093653840 H5 H -0.086957900 0.141675420 -0.123265870 H6 H -0.150599610 0.317549050 -0.090641800 H7 H 0.637491110 0.683649550 0.223199010 H8 H 0.557804250 0.838689780 0.296124690 H9 H 0.367609890 0.855883800 0.287889810 H10 H 0.266785930 0.718927320 0.205173860 #END data_NPL2016_0K_AWUNOV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.292 _cell_length_b 10.9596 _cell_length_c 11.1302 _cell_angle_alpha 99.9926 _cell_angle_beta 100.6168 _cell_angle_gamma 113.4031 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843431170 0.459867130 0.376416990 C2 C 0.938268500 0.425898510 0.295990710 C3 C 0.912145740 0.289472170 0.263283340 C4 C 0.794100000 0.192574940 0.310863530 C5 C 0.706675720 0.238710970 0.391473680 C6 C 0.552267100 0.021289520 0.449986990 C7 C 0.159225500 -0.458945740 0.626223150 C8 C 0.066469200 -0.424215250 0.707976170 C9 C 0.091852640 -0.287926700 0.739674090 C10 C 0.207001910 -0.191935290 0.689766290 C11 C 0.292329910 -0.238832650 0.607886980 C12 C 0.443831690 -0.022947380 0.546560600 N1 N 0.729573980 0.368847450 0.423637360 N2 N 0.584920680 0.151669470 0.446322320 N3 N 0.270208880 -0.368828510 0.576764740 N4 N 0.411194110 -0.153179070 0.550351880 O1 O 0.600560460 -0.055466510 0.389738780 O2 O 0.395865580 0.053890930 0.607080820 H1 H 0.858933320 0.564742950 0.404576440 H2 H 1.029175380 0.503788270 0.260296790 H3 H 0.982874180 0.258162190 0.200698800 H4 H 0.769072080 0.085701230 0.288154960 H5 H 0.535143060 0.198797600 0.506140760 H6 H 0.144348370 -0.563710160 0.598823630 H7 H -0.022164600 -0.501370770 0.745498640 H8 H 0.022761790 -0.255998140 0.803269810 H9 H 0.231219670 -0.085241660 0.711604270 H10 H 0.459375020 -0.202772120 0.491418160 C13 C 0.752519350 0.526386680 0.981318710 C14 C 0.638158700 0.399129830 0.994257890 C15 C 0.495134950 0.305690270 0.888703540 C16 C 0.470618140 0.341452930 0.775368520 C17 C 0.594832030 0.472024610 0.773177070 C18 C 0.480872670 0.450956830 0.544522170 C19 C 0.252941150 0.468787910 0.017153570 C20 C 0.364478290 0.597212510 0.004856570 C21 C 0.504731970 0.692084610 0.111218520 C22 C 0.528947880 0.656735710 0.224804320 C23 C 0.407442510 0.524996770 0.226334670 C24 C 0.516706590 0.546760110 0.455716040 N5 N 0.732165100 0.563140720 0.873448410 N6 N 0.582562500 0.521900120 0.665748460 N7 N 0.273119530 0.432397800 0.125217400 N8 N 0.418994470 0.475246510 0.333973250 O3 O 0.371776240 0.328932170 0.504533300 O4 O 0.623700350 0.669292190 0.495969920 H11 H 0.865664590 0.602880580 1.060881850 H12 H 0.660591330 0.374437850 1.084034010 H13 H 0.402273050 0.205428240 0.894398470 H14 H 0.362485120 0.272379770 0.690942050 H15 H 0.670010200 0.622167940 0.677913810 H16 H 0.142231700 0.391061670 -0.063086280 H17 H 0.342205360 0.621625840 -0.085070270 H18 H 0.595546120 0.793220570 0.106005730 H19 H 0.634780510 0.726956410 0.309891630 H20 H 0.331036630 0.374521210 0.319066520 C25 C 0.767580480 0.888386410 0.897581850 C26 C 0.759989030 1.007942570 0.956606960 C27 C 0.799120730 1.114508300 0.897814090 C28 C 0.844024290 1.098911020 0.783839330 C29 C 0.849427050 0.974687180 0.733946630 C30 C 0.974822300 1.035162500 0.555273970 C31 C 1.237226890 1.110910040 0.105194830 C32 C 1.245893220 0.991648830 0.046651350 C33 C 1.203807620 0.884282820 0.104486410 C34 C 1.154885740 0.898768850 0.216980710 C35 C 1.148900930 1.022845730 0.266508100 C36 C 1.020289780 0.961847420 0.444004440 N9 N 0.811011230 0.871052820 0.788332460 N10 N 0.889648820 0.945293510 0.618442710 N11 N 1.190103410 1.127226730 0.213041710 N12 N 1.104609350 1.051483090 0.380496140 O5 O 1.013129960 1.157917610 0.577372710 O6 O 0.982888770 0.839236870 0.422259950 H21 H 0.737374940 0.802159180 0.939306770 H22 H 0.724072960 1.016795230 1.045341860 H23 H 0.794036380 1.209300480 0.940002230 H24 H 0.876196120 1.178672370 0.735009970 H25 H 0.878284320 0.848573260 0.588020910 H26 H 1.269602870 1.197740400 0.064209650 H27 H 1.284816640 0.983613740 -0.040961550 H28 H 1.209558660 0.789661290 0.062654020 H29 H 1.120217860 0.818326620 0.264965720 H30 H 1.116966720 1.148639440 0.409677120 #END data_NPL2016_0K_AXAJOZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5421 _cell_length_b 13.8275 _cell_length_c 7.6378 _cell_angle_alpha 90.0 _cell_angle_beta 93.924 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.785946640 0.974047030 0.176470350 O1 O 0.502203040 1.225452220 0.463948930 O2 O 0.230530580 1.043317630 0.297943140 N1 N 0.366123900 1.134116600 0.380096460 N2 N 0.382558200 0.984220170 0.238340110 N3 N 0.631818250 1.076629590 0.322047200 N4 N 0.537731060 0.925573580 0.173574140 C1 C 0.529733080 1.075755650 0.324283870 C2 C 0.470208240 1.150959020 0.394598350 C3 C 0.319926860 1.054085840 0.305951190 C4 C 0.483650640 0.994781210 0.247012590 C5 C 0.689069110 1.139820390 0.399424690 C6 C 0.796444810 1.134705960 0.396869970 C7 C 0.849979900 1.062516530 0.310963290 C8 C 0.953471750 1.064401980 0.328818870 C9 C 1.004336080 1.135678950 0.426723360 C10 C 0.952649620 1.207501040 0.509369160 C11 C 0.850127960 1.205918510 0.493913760 C12 C 0.300952470 1.207091860 0.450338930 C13 C 0.335477270 0.899138720 0.155489250 C14 C 0.886674020 0.909116990 0.081421650 H1 H 0.611963460 0.931253160 0.199058960 H2 H 0.510642160 0.859635780 0.143351090 H3 H 0.659919180 1.200497900 0.470455790 H4 H 0.996014090 1.009918810 0.266281240 H5 H 1.084551490 1.134626940 0.437595510 H6 H 0.991674990 1.263527080 0.585210000 H7 H 0.808548780 1.260796710 0.558710530 H8 H 0.251773800 1.236950480 0.344884910 H9 H 0.348148750 1.263296870 0.509588750 H10 H 0.255992020 1.174176340 0.547270490 H11 H 0.356572520 0.891958240 0.020632510 H12 H 0.256062060 0.909603430 0.155755890 H13 H 0.355893050 0.833647750 0.229701100 H14 H 0.932823300 0.957638820 0.009616300 H15 H 0.850023040 0.858196290 -0.010672640 H16 H 0.931963970 0.868716510 0.179769420 #END data_NPL2016_0K_AXAJOZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9304 _cell_length_b 12.6245 _cell_length_c 14.3758 _cell_angle_alpha 90.0 _cell_angle_beta 92.3639 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.243413230 0.095197510 0.016048520 O1 O 0.200317820 0.545503540 0.039861270 O2 O 0.456000560 0.612574260 -0.232837050 N1 N 0.324759960 0.578387820 -0.098075360 N2 N 0.459945410 0.442055940 -0.178569830 N3 N 0.280895380 0.317755890 0.021795160 N4 N 0.470412650 0.268773820 -0.120578540 C1 C 0.324829580 0.400141530 -0.035898260 C2 C 0.277537750 0.509641730 -0.025024570 C3 C 0.415418050 0.549700170 -0.173617840 C4 C 0.415015400 0.369957720 -0.112484350 C5 C 0.208761940 0.328651630 0.099555420 C6 C 0.156605920 0.237987600 0.154320470 C7 C 0.159101780 0.130563930 0.125078640 C8 C 0.096844830 0.052859050 0.183945600 C9 C 0.033542190 0.078704120 0.269857020 C10 C 0.030561150 0.183648020 0.299174140 C11 C 0.090626060 0.261428690 0.241137060 C12 C 0.279720210 0.690741960 -0.091949410 C13 C 0.562324030 0.409705190 -0.255930960 C14 C 0.247249220 -0.049190150 0.021506940 H1 H 0.417627960 0.218523060 -0.074883480 H2 H 0.491718380 0.239414230 -0.184099930 H3 H 0.181409030 0.406370830 0.127949220 H4 H 0.096340910 -0.029343520 0.163268310 H5 H -0.013720530 0.016205500 0.313430130 H6 H -0.018737510 0.204513980 0.365891170 H7 H 0.087505920 0.343829630 0.262300480 H8 H 0.392527670 0.738607650 -0.077933610 H9 H 0.194390920 0.698650730 -0.035247510 H10 H 0.219891630 0.716406480 -0.157657580 H11 H 0.678232910 0.371661250 -0.229474020 H12 H 0.592390130 0.480882590 -0.294211970 H13 H 0.491996430 0.355700980 -0.302682100 H14 H 0.321343600 -0.077026200 0.082227170 H15 H 0.309227110 -0.073622290 -0.041327300 H16 H 0.120976280 -0.083486510 0.020299520 #END data_NPL2016_0K_AXUCEC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.9711 _cell_length_b 13.9282 _cell_length_c 21.9035 _cell_angle_alpha 90.0 _cell_angle_beta 90.541 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.811626350 0.670082050 0.138733720 C1 C 0.688498760 0.566745460 0.216344400 C2 C 0.564128700 0.459329840 0.297866400 C3 C 0.851364850 0.626488930 0.192856090 C4 C 0.729020610 0.521317340 0.272537530 C5 C 0.932619900 0.537419350 0.303454310 C6 C 1.053437500 0.643293920 0.222698340 C7 C 1.092461110 0.597930330 0.278472060 C8 C 0.424953830 0.407027730 0.319237130 H1 H 0.533238910 0.555696480 0.191507280 H2 H 0.963112340 0.502224920 0.346777590 H3 H 1.175368870 0.690707670 0.202341200 H4 H 1.249200540 0.610063020 0.302550920 H5 H 0.302114500 0.360848010 0.338100510 F2 F 0.248051570 0.805933870 0.487800310 C9 C 0.579825690 0.731290860 0.521593090 C10 C 0.925004560 0.652059480 0.555959020 C11 C 0.395638380 0.732892750 0.482858200 C12 C 0.733545970 0.655580080 0.516629290 C13 C 0.697180860 0.583631670 0.472747380 C14 C 0.356828760 0.662516230 0.439242180 C15 C 0.510201030 0.587569710 0.434588260 C16 C 1.086563170 0.649100040 0.589154950 H6 H 0.603490330 0.787708720 0.554958490 H7 H 0.816192640 0.525384570 0.469090730 H8 H 0.210012070 0.667112290 0.410040470 H9 H 0.483094680 0.531839550 0.400826610 H10 H 1.229169410 0.646477240 0.618461570 F3 F 0.996324630 0.285822440 0.245628860 C17 C 1.117590280 0.395999370 0.171670770 C18 C 1.240054270 0.510559720 0.093935660 C19 C 0.956428390 0.333299260 0.192853330 C20 C 1.076917720 0.445461850 0.116885150 C21 C 0.874880590 0.430306660 0.085012130 C22 C 0.755915950 0.317376970 0.162039870 C23 C 0.716732940 0.366755720 0.107672110 C24 C 1.377749450 0.565484750 0.074570110 H11 H 1.271660740 0.406222920 0.197200660 H12 H 0.844270390 0.468619430 0.042780980 H13 H 0.635284870 0.267539580 0.180582130 H14 H 0.561188030 0.355380320 0.082869540 H15 H 1.499292730 0.613979520 0.057481500 #END data_NPL2016_0K_AXUCEC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 3.8328 _cell_length_b 5.7516 _cell_length_c 13.4279 _cell_angle_alpha 90.0 _cell_angle_beta 95.9275 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.131050310 0.988680060 0.970016760 C1 C -0.052315020 0.883004570 0.803709660 C2 C 0.056785320 1.148543430 0.670122800 C3 C -0.078242280 0.936797300 0.701305190 C4 C 0.106617060 1.041159520 0.871484250 C5 C 0.214799450 1.303328360 0.740352770 C6 C -0.240791380 0.776968560 0.629740830 C7 C -0.377916040 0.642088980 0.569344910 C8 C 0.241529450 1.251142300 0.842154190 H1 H -0.153959600 0.721221380 0.829897750 H2 H 0.036173190 1.189249940 0.591066750 H3 H 0.318466960 1.466424880 0.715828790 H4 H -0.498965730 0.523042770 0.516018680 H5 H 0.363408600 1.368914610 0.898217900 #END data_NPL2016_0K_AYOVUG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.0262 _cell_length_b 9.4498 _cell_length_c 13.4541 _cell_angle_alpha 90.0 _cell_angle_beta 93.5789 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.056118080 0.292300340 0.198272640 N1 N 0.024793820 0.271910210 0.005264980 C1 C -0.123376420 0.111910450 0.087495150 C2 C -0.184649180 0.064653570 -0.003919450 C3 C -0.020300580 0.219731860 0.086611320 C4 C -0.285963320 -0.040086210 -0.002963240 C5 C -0.322644930 -0.095391060 0.086812330 C6 C 0.122672440 0.372921680 0.023865560 C7 C 0.154643460 0.399464200 0.125879440 C8 C -0.162451260 0.053254540 0.177629350 C9 C -0.441131760 -0.183445590 -0.100442310 C10 C -0.260467660 -0.048638660 0.177252680 C11 C 0.189328080 0.446980160 -0.048141230 C12 C 0.251605300 0.498227810 0.156831130 C13 C 0.285902850 0.545330280 -0.017278560 C14 C -0.479104180 -0.206916940 -0.209993000 C15 C 0.316818020 0.570807980 0.084228890 O1 O -0.339358290 -0.077825580 -0.094270840 O2 O -0.152869890 0.113041610 -0.092785970 H1 H -0.079804220 0.182376460 -0.080946200 H2 H -0.399675350 -0.175315220 0.087683620 H3 H -0.114313820 0.088868870 0.247500560 H4 H -0.527316000 -0.147213740 -0.060894210 H5 H -0.403679940 -0.281346870 -0.064845100 H6 H -0.290183300 -0.093423550 0.246558400 H7 H 0.164578050 0.426321410 -0.126280620 H8 H 0.275716670 0.518053160 0.235159190 H9 H 0.338293050 0.603357760 -0.072317710 H10 H -0.508098790 -0.106836190 -0.245631250 H11 H -0.562480220 -0.281187640 -0.219219890 H12 H -0.394500630 -0.249607100 -0.247599140 H13 H 0.392638440 0.648126090 0.106568280 #END data_NPL2016_0K_AYOVUG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 4.6709 _cell_length_b 11.8701 _cell_length_c 23.7776 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318895440 0.213206170 0.206179450 C2 C 0.461100410 0.180430340 0.157377790 C3 C 0.659338620 0.254453910 0.134255270 C4 C 0.714654350 0.359136070 0.159337840 C5 C 0.573069680 0.391816460 0.207942440 C6 C 0.372787540 0.318430770 0.231800220 C7 C -0.143877380 0.255186500 0.341281650 C8 C -0.166607980 0.353926800 0.374142850 C9 C -0.356955560 0.354952300 0.420635830 C10 C -0.518800640 0.260203160 0.432994820 C11 C -0.494156000 0.162338490 0.400244630 C12 C -0.310125690 0.159891820 0.355085130 C13 C -0.578446650 0.467550470 0.491783180 C14 C -0.542440050 0.584865930 0.515870680 C15 C 0.043620500 0.255322600 0.292578430 N1 N 0.215402420 0.338410270 0.279927690 O1 O -0.017160650 0.447960730 0.364205660 O2 O -0.364641040 0.453503860 0.449531990 S1 S 0.059536210 0.139907850 0.244862500 H1 H 0.418798890 0.099658050 0.137923790 H2 H 0.772557790 0.230751830 0.096294580 H3 H 0.870308650 0.415203610 0.140438520 H4 H 0.614008670 0.472367150 0.227736050 H5 H -0.664903960 0.261068830 0.468246600 H6 H -0.621215710 0.089016320 0.410738970 H7 H -0.291107510 0.084229460 0.329895440 H8 H -0.551218280 0.403729580 0.524736180 H9 H -0.791324560 0.456268500 0.473102840 H10 H -0.329615190 0.594395340 0.534226310 H11 H -0.702232070 0.600134770 0.548568580 H12 H -0.567984190 0.648154160 0.482946450 H13 H 0.107333410 0.432731560 0.331461450 #END data_NPL2016_0K_AZERIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1542 _cell_length_b 7.9142 _cell_length_c 21.8903 _cell_angle_alpha 90.0 _cell_angle_beta 93.6367 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.476300550 0.143040730 0.085515620 O1 O 0.362596900 0.098194310 0.034018310 O2 O 0.422349640 0.183450980 0.145909790 N1 N 0.604498580 -0.024028320 0.094060260 C1 C 0.726123770 -0.033921640 0.144220240 C2 C 0.599177210 0.315890270 0.061776220 C3 C 0.634067270 0.327738910 0.000567650 C4 C 0.678611190 -0.102610030 0.199651590 C5 C 0.889822140 0.013254990 0.136448820 C6 C 0.506041660 -0.163458140 0.206783640 C7 C 0.779947090 0.466847290 -0.084216830 C8 C 0.775032560 0.549776000 0.087579050 C9 C 0.740934860 0.452800180 -0.018006310 C10 C 0.668406180 0.425275080 0.106018490 C11 C 0.945430830 0.077845690 0.076285040 C12 C 1.004356930 -0.002743560 0.186269970 C13 C 0.796752740 -0.113865180 0.248490990 C14 C 0.811155910 0.562582680 0.026381870 C15 C 0.958049710 -0.063601220 0.242156100 H1 H 0.575322540 0.241579560 -0.032501970 H2 H 0.501477620 -0.242106800 0.247580930 H3 H 0.460860720 -0.236027510 0.166765480 H4 H 0.422298050 -0.057078440 0.210740520 H5 H 0.847129560 0.582885460 -0.092645610 H6 H 0.667808170 0.466319130 -0.114324950 H7 H 0.855393030 0.360378860 -0.097636150 H8 H 0.830129000 0.637201830 0.120991020 H9 H 0.638002510 0.412413050 0.153163020 H10 H 0.890534470 0.007924550 0.037048410 H11 H 1.078513440 0.066159050 0.075250400 H12 H 0.913550970 0.210594960 0.069156350 H13 H 1.131030630 0.032775560 0.180829860 H14 H 0.761537150 -0.165300990 0.291653100 H15 H 0.894516980 0.660304960 0.012678980 H16 H 1.048327160 -0.074443510 0.280488490 H17 H 0.641295800 -0.062077330 0.052954560 #END data_NPL2016_0K_AZERIH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9097 _cell_length_b 8.1745 _cell_length_c 12.438 _cell_angle_alpha 79.206 _cell_angle_beta 86.2786 _cell_angle_gamma 64.1589 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.428267220 0.878346690 0.372226220 O1 O 0.471524440 0.816039550 0.489070530 O2 O 0.462903170 0.751708930 0.296564100 N1 N 0.552615390 1.000562560 0.328506100 C1 C 0.556429630 1.073370930 0.214657130 C2 C 0.102075040 1.142695170 0.439471690 C3 C 0.186138670 1.041598520 0.356698760 C4 C -0.083081980 1.277980490 0.426112850 C5 C -0.179289470 1.307119230 0.328626220 C6 C 0.090151690 1.068312060 0.260414710 C7 C 0.434049460 1.257287680 0.171570650 C8 C -0.094526440 1.203281210 0.247006160 C9 C 0.441214060 1.321068970 0.059947940 C10 C 0.686594840 0.956426550 0.148557850 C11 C 0.564837730 1.205584020 -0.007269800 C12 C 0.298993650 1.387531700 0.241995020 C13 C -0.175704460 1.391468110 0.513895870 C14 C 0.686884080 1.025486440 0.037042750 C15 C 0.824229970 0.762691120 0.195212940 H1 H 0.180551280 1.113379310 0.514428040 H2 H -0.323493830 1.411493340 0.317160730 H3 H 0.159170240 0.984920380 0.198696280 H4 H -0.172814820 1.226921600 0.172881700 H5 H 0.348593130 1.462859460 0.025872510 H6 H 0.567934120 1.256949810 -0.093942650 H7 H 0.260947070 1.530318820 0.202814240 H8 H 0.358543230 1.368261420 0.322794460 H9 H 0.169988070 1.369348940 0.254962570 H10 H -0.150627000 1.515211160 0.501697970 H11 H -0.120559420 1.313043950 0.595067340 H12 H -0.327517940 1.436770680 0.513101000 H13 H 0.786215750 0.936696730 -0.014973050 H14 H 0.758912050 0.667957630 0.202608240 H15 H 0.871334910 0.755194040 0.277255330 H16 H 0.945868640 0.715918690 0.142604660 H17 H 0.545959090 1.082275640 0.382035220 #END data_NPL2016_0K_AZERON # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.5298 _cell_length_b 12.2867 _cell_length_c 12.0022 _cell_angle_alpha 90.0 _cell_angle_beta 97.9584 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.199903690 0.405217410 0.989111260 Cl1 Cl -0.088321360 0.173342930 0.992026980 Cl2 Cl 0.178970130 0.385557840 0.681628010 N1 N 0.054082500 0.367914360 0.898024190 O1 O 0.175631100 0.518601800 1.015316520 O2 O 0.321815040 0.367997770 0.939250800 C1 C 0.189063670 0.326585900 1.113042590 C2 C 0.055555960 0.270088740 0.836579650 C3 C 0.106343600 0.364537910 1.191461970 C4 C -0.001248070 0.172650450 0.872315850 C5 C 0.237901920 0.161725110 1.216106080 C6 C 0.116398210 0.266731290 0.736489200 C7 C 0.088057900 0.300167220 1.284272600 C8 C 0.004188130 0.075855160 0.813485170 C9 C 0.256139650 0.225742150 1.123787340 C10 C 0.124748200 0.169887300 0.677788220 C11 C 0.069341220 0.074830010 0.716764900 C12 C 0.154141460 0.198383400 1.294800470 C13 C 0.000802720 0.341067370 1.371188460 H1 H 0.058169380 0.444411960 1.180725740 H2 H 0.288881540 0.082879320 1.226774660 H3 H -0.041611360 0.002877190 0.843624430 H4 H 0.320744400 0.199486950 1.061499520 H5 H 0.173257760 0.170121730 0.601509960 H6 H 0.075498760 -0.000435540 0.670735860 H7 H 0.140396620 0.147331680 1.366195160 H8 H 0.053506320 0.409369120 1.418250060 H9 H -0.015978560 0.277373580 1.431287020 H10 H -0.102864440 0.369905910 1.331915450 H11 H -0.037290050 0.384398200 0.928790020 #END data_NPL2016_0K_AZERON01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.9921 _cell_length_b 17.4703 _cell_length_c 8.026 _cell_angle_alpha 90.0 _cell_angle_beta 100.5761 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.271899770 0.068010480 0.527575810 Cl1 Cl 0.744309540 0.232873240 0.775602110 Cl2 Cl -0.045651860 0.204579400 0.210957970 O1 O 0.353946000 0.007123090 0.424188560 O2 O -0.010679790 0.088872900 0.524699590 N1 N 0.426703870 0.148789560 0.471419270 C1 C 0.430916620 0.050170880 0.742720960 C2 C 0.327973170 0.221897230 0.502951560 C3 C 0.643009150 -0.002334480 0.776358030 C4 C 0.448197000 0.266350330 0.642681200 C5 C 0.771483040 -0.015550320 0.943721560 C6 C -0.005071710 0.323830050 0.428017740 C7 C 0.101529300 0.253144410 0.394368650 C8 C 0.335782390 0.089344440 0.871281780 C9 C 0.347074250 0.337595600 0.675989600 C10 C 0.679996570 0.024805510 1.072871460 C11 C 0.463786320 0.076276230 1.037554500 C12 C 0.997683240 -0.073583970 0.983176730 C13 C 0.117095200 0.365590090 0.568931110 H1 H 0.705189110 -0.032858510 0.672330410 H2 H -0.180990380 0.345838850 0.342478520 H3 H 0.165647870 0.128375940 0.840882530 H4 H 0.447135510 0.370107340 0.784358190 H5 H 0.778389620 0.015301000 1.203325990 H6 H 0.394961240 0.106238090 1.140126950 H7 H 1.126919900 -0.062237460 1.105825250 H8 H 1.125824020 -0.073518090 0.886574300 H9 H 0.914524270 -0.131377470 0.987602900 H10 H 0.034471090 0.420768150 0.594532110 H11 H 0.631871670 0.143044510 0.491114460 #END data_NPL2016_0K_AZIBYR02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.307 _cell_length_b 8.152 _cell_length_c 10.5324 _cell_angle_alpha 90.0 _cell_angle_beta 94.2246 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851393890 0.177935020 0.917949300 C2 C 0.665225840 0.081450350 0.838857900 C3 C 0.715630710 0.294727310 1.005103150 C4 C 1.025555030 0.271725640 0.832812780 C5 C 1.148599540 -0.177746650 1.082204450 C6 C 1.335350200 -0.081744390 1.161246120 C7 C 1.283001400 -0.295391990 0.995158580 C8 C 0.972609010 -0.270617100 1.166982220 N1 N 1.020149640 0.074187490 1.004003980 N2 N 0.519555060 0.005983470 0.776974600 N3 N 0.980394430 -0.073874130 0.995890920 N4 N 1.481517880 -0.006635410 1.223109630 H1 H 0.609164260 0.386681580 0.948254060 H2 H 0.856691640 0.355996670 1.069127390 H3 H 0.916351770 0.360358400 0.773907700 H4 H 1.118562620 0.187038750 0.771112040 H5 H 1.169217200 0.336241560 0.893123820 H6 H 0.586560930 0.226872040 1.061615550 H7 H 1.391433250 -0.386273190 1.052183860 H8 H 1.141163840 -0.357743200 0.932287330 H9 H 1.080001490 -0.360461660 1.225546240 H10 H 0.881104800 -0.185551980 1.228980020 H11 H 0.827852960 -0.333671520 1.106347470 H12 H 1.410372450 -0.227941020 0.937415220 #END data_NPL2016_0K_AZIBYR03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.3395 _cell_length_b 5.3508 _cell_length_c 6.1211 _cell_angle_alpha 73.5225 _cell_angle_beta 79.5606 _cell_angle_gamma 82.3877 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.036929490 0.029461550 0.899226750 N2 N 0.298074110 -0.505377230 1.203099620 N3 N -0.037144850 -0.030866170 1.101261380 N4 N -0.294860100 0.507178750 0.797361850 C1 C 0.214060730 -0.128536370 0.846077340 C2 C 0.261173460 -0.339903730 1.046348090 C3 C 0.364638650 0.066323250 0.765108650 C4 C 0.185354380 -0.241793230 0.651539070 C5 C -0.214115570 0.127138670 1.154473540 C6 C -0.259425710 0.340446760 0.954015340 C7 C -0.366714750 -0.064497150 1.231520350 C8 C -0.187896970 0.240526920 1.349883000 H1 H -0.502090110 0.040130700 1.266439630 H2 H -0.336735620 -0.215096050 1.386084130 H3 H -0.371381730 -0.157558270 1.095650520 H4 H -0.156742230 0.080256170 1.497722890 H5 H -0.073831110 0.366848170 1.294227810 H6 H -0.314858550 0.354766300 1.400633980 H7 H 0.500845820 -0.036195110 0.730020280 H8 H 0.332575270 0.214169250 0.609989180 H9 H 0.368972830 0.162480950 0.899023070 H10 H 0.148817790 -0.081283950 0.506677150 H11 H 0.073773520 -0.372285130 0.710430190 H12 H 0.312844770 -0.351471850 0.595345010 #END data_NPL2016_0K_AZSTBA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.9669 _cell_length_b 7.2516 _cell_length_c 13.3416 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458297440 0.427797970 0.994425420 C2 C 0.488974850 0.264629850 0.934282850 C3 C 0.640225570 0.101515540 0.839245390 C4 C 0.547623470 -0.037662410 0.818330300 C5 C 0.419387980 -0.021347170 0.858382330 C6 C 0.389534730 0.131454230 0.917040460 C7 C 0.541697810 0.571518220 1.005349210 C8 C 0.511074720 0.734644150 1.065541560 C9 C 0.360028310 0.897453120 1.160915090 C10 C 0.452531080 1.036890300 1.181561300 C11 C 0.580602590 1.020883890 1.141181270 C12 C 0.610400650 0.868109670 1.082485450 N1 N 0.613103780 0.248516640 0.895150640 N2 N 0.387102410 0.750480940 1.104982390 H1 H 0.360624880 0.433690340 1.030146640 H2 H 0.741452870 0.093621200 0.809261960 H3 H 0.575844990 -0.154267710 0.772217240 H4 H 0.343886930 -0.125699550 0.844149280 H5 H 0.290760060 0.149196630 0.949543220 H6 H 0.639365840 0.565677320 0.969620730 H7 H 0.258927890 0.905104160 1.191156970 H8 H 0.424361020 1.153454560 1.227722050 H9 H 0.656019390 1.125455890 1.155188190 H10 H 0.709050070 0.850608520 1.049731320 #END data_NPL2016_0K_AZSTBA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 7.428 _cell_length_b 12.7652 _cell_length_c 5.385 _cell_angle_alpha 90.0 _cell_angle_beta 110.2579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.793549640 0.065751310 0.078939350 C2 C 0.692765300 0.048022380 0.252367570 C3 C 0.553751380 0.119292680 0.260839850 C4 C 0.518549070 0.206498940 0.096191860 C5 C 0.625676320 0.217948540 -0.069958290 C6 C 0.942118770 -0.007844900 0.070475600 C7 C 1.205557760 -0.065914020 -0.079767100 C8 C 1.305739930 -0.048269090 -0.253980710 C9 C 1.445247110 -0.119290850 -0.262005540 C10 C 1.481442590 -0.206185450 -0.096245840 C11 C 1.374769280 -0.217597480 0.070503180 C12 C 1.056557150 0.007466570 -0.071776030 N1 N 0.759202570 0.150479580 -0.080083220 N2 N 1.240812310 -0.150350960 0.080270850 H1 H 0.724413010 -0.020877450 0.377598990 H2 H 0.474428380 0.107002720 0.393639040 H3 H 0.411555660 0.264250640 0.095339350 H4 H 0.602248060 0.285090730 -0.201495500 H5 H 0.962545440 -0.077831270 0.191376730 H6 H 1.273299890 0.020382970 -0.380069110 H7 H 1.524174050 -0.107060420 -0.395324810 H8 H 1.588858810 -0.263732970 -0.095005870 H9 H 1.398956160 -0.284511210 0.202866160 H10 H 1.036074220 0.077454780 -0.192679300 #END data_NPL2016_0K_BAGFIY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0751 _cell_length_b 7.7919 _cell_length_c 7.7988 _cell_angle_alpha 90.0 _cell_angle_beta 101.6209 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.819528050 0.817247860 0.532525020 N2 N 0.999387860 1.028599980 0.738811170 C1 C 0.770414650 0.924513520 0.651139270 C2 C 0.635909720 0.922686840 0.670183050 C3 C 0.592491030 1.027570340 0.792935830 C4 C 0.684224080 1.136146210 0.897591450 C5 C 0.819664780 1.136652000 0.881913240 C6 C 0.864418310 1.030943260 0.761073020 H1 H 0.564304470 0.839367900 0.586424020 H2 H 0.487286260 1.024754200 0.805141130 H3 H 0.651526020 1.219151800 0.992564740 H4 H 0.892228710 1.218825510 0.965644830 H5 H 0.743877310 0.763354860 0.443845920 H6 H 0.884583040 0.878381610 0.469310000 H7 H 1.033692190 0.908627950 0.722317340 H8 H 1.064597050 1.091567400 0.833335950 #END data_NPL2016_0K_BAGFIY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.7546 _cell_length_b 7.9928 _cell_length_c 19.5147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.534885960 0.267981250 0.498595670 N2 N 0.310680290 0.410046910 0.408484940 C1 C 0.530961160 0.204418110 0.431243020 C2 C 0.416918910 0.280501800 0.384268790 C3 C 0.410337720 0.221783530 0.317094840 C4 C 0.516321980 0.090946950 0.295657560 C5 C 0.631488120 0.018629140 0.341505520 C6 C 0.637619080 0.075120780 0.409072150 H1 H 0.603256630 0.194934880 0.531037390 H2 H 0.414604490 0.286485570 0.517663550 H3 H 0.372437310 0.489834530 0.440541460 H4 H 0.250088390 0.473192680 0.370638660 H5 H 0.322144930 0.280380450 0.281166640 H6 H 0.509370560 0.047348520 0.243162930 H7 H 0.715411350 -0.082239440 0.325293860 H8 H 0.725405160 0.017410070 0.445399900 #END data_NPL2016_0K_BAHNUU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.2271 _cell_length_b 10.107 _cell_length_c 11.8376 _cell_angle_alpha 90.0 _cell_angle_beta 92.7547 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.376150160 0.013375790 0.671598850 S2 S 0.321724760 -0.240135030 0.542480470 S3 S 0.100114560 -0.293436540 0.545926590 S4 S 0.027163950 -0.287818990 0.374371910 S5 S 0.010783890 -0.083970920 0.338201980 S6 S 0.226675650 -0.022518780 0.319584170 C1 C 0.317352250 -0.066071650 0.545713790 C2 C 0.282490720 0.021901520 0.460064360 C3 C 0.306310450 0.157710270 0.493225450 C4 C 0.283270060 0.273430070 0.429176790 C5 C 0.314665850 0.394949210 0.478104720 C6 C 0.368600570 0.403993230 0.590936610 C7 C 0.391406920 0.291477400 0.656245850 C8 C 0.359860610 0.168701740 0.606883760 H1 H 0.241290650 0.265859280 0.342433270 H2 H 0.297230090 0.484533180 0.429092500 H3 H 0.392297200 0.500285890 0.627541910 H4 H 0.432407510 0.298459080 0.743309530 #END data_NPL2016_0K_BAHNUU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.422 _cell_length_b 13.3938 _cell_length_c 18.2566 _cell_angle_alpha 90.0 _cell_angle_beta 94.0078 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.785138560 0.309823740 0.192532760 S2 S 0.414359960 0.270782880 0.322370240 S3 S 0.719094570 0.263888070 0.416865860 S4 S 0.665034780 0.118470400 0.458012970 S5 S 0.894577180 0.026289720 0.386019110 S6 S 0.603496540 0.022234200 0.289401300 C1 C 0.640045970 0.224677030 0.254120740 C2 C 0.721800390 0.127845960 0.240275350 C3 C 0.903346550 0.119316850 0.177988420 C4 C 1.028527230 0.033448040 0.147989710 C5 C 1.195192170 0.042369480 0.086993930 C6 C 1.240798760 0.136051820 0.054861360 C7 C 1.120819750 0.222015320 0.083533510 C8 C 0.953019970 0.213092290 0.145201400 H1 H 0.992656840 -0.038473640 0.173017320 H2 H 1.292436850 -0.023595290 0.063616420 H3 H 1.372309690 0.141249690 0.007116530 H4 H 1.156817570 0.294238740 0.058932040 #END data_NPL2016_0K_BAPLOT02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9416 _cell_length_b 12.9536 _cell_length_c 15.9167 _cell_angle_alpha 90.0 _cell_angle_beta 103.3568 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300014540 0.022459320 0.097008860 C2 C 0.492157160 0.177054400 0.093669450 C3 C 0.339189000 0.100636170 -0.039085030 C4 C 0.267680180 0.027457320 0.004882210 C5 C 0.179348610 0.008017130 -0.135496650 C6 C 0.458171760 0.102559990 0.230693990 C7 C 0.526804730 0.252531780 -0.042369320 N1 N 0.415601130 0.100885020 0.136005290 N2 N 0.450295230 0.174520890 0.003852440 N3 N 0.284755130 0.088727840 -0.126206190 N4 N 0.163628830 -0.031827760 -0.058733660 O1 O 0.239464070 -0.039666920 0.139549850 O2 O 0.590031980 0.242178880 0.132694430 H1 H 0.112070640 -0.023839620 -0.196667040 H2 H 0.553379780 0.162852340 0.251717320 H3 H 0.509209780 0.027557170 0.255238260 H4 H 0.341765370 0.117881250 0.253987450 H5 H 0.486705520 0.329495750 -0.027185920 H6 H 0.482092360 0.237109960 -0.111044800 H7 H 0.667555940 0.248215060 -0.023083270 H8 H 0.092830560 -0.093698020 -0.049768060 C8 C 0.066332930 0.285563430 0.022368630 C9 C 0.226562510 0.453473720 0.019676780 C10 C 0.081655450 0.375207070 -0.113359100 C11 C 0.028803540 0.294168480 -0.069695560 C12 C -0.065813760 0.277600150 -0.210017460 C13 C 0.219125030 0.372780980 0.156252130 C14 C 0.237947120 0.540288090 -0.115706620 N5 N 0.167909870 0.369966600 0.061707250 N6 N 0.179468240 0.454362960 -0.070113920 N7 N 0.023427120 0.365035000 -0.200445090 N8 N -0.067946300 0.231866780 -0.133486450 O3 O 0.019583160 0.216085270 0.063484680 O4 O 0.314151890 0.521962820 0.060073490 H9 H -0.130645510 0.244879050 -0.271274420 H10 H 0.359803910 0.372882760 0.177609540 H11 H 0.164986010 0.304623670 0.179789640 H12 H 0.169691650 0.442722550 0.180117750 H13 H 0.202216050 0.613166930 -0.090401030 H14 H 0.176126130 0.532540410 -0.183854540 H15 H 0.378394180 0.538235470 -0.106562620 H16 H -0.123656140 0.163933040 -0.125010190 #END data_NPL2016_0K_BAPLOT04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.9865 _cell_length_b 15.7914 _cell_length_c 4.0001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.965328940 0.405722280 0.672044300 C2 C 1.003791690 0.273124940 0.780516840 C3 C 1.010751970 0.182893230 0.802099670 C4 C 1.175656440 0.211779230 1.118567240 C5 C 1.076387970 0.327643880 0.908994140 C6 C 1.118410500 0.067468650 1.027090400 C7 C 1.237242310 0.358035810 1.210420480 N1 N 1.052713180 0.410012930 0.842788470 N2 N 0.932622390 0.324862230 0.624607410 N3 N 1.100007540 0.158332030 0.981032030 N4 N 1.160982100 0.298662220 1.079046810 O1 O 0.949639100 0.132134550 0.686073530 O2 O 1.249789750 0.182730360 1.264446590 H1 H 0.923385120 0.459693440 0.578346420 H2 H 1.190125110 0.049128940 0.905258080 H3 H 1.053694350 0.034209190 0.916183000 H4 H 1.124689910 0.053004910 1.292670640 H5 H 1.289705910 0.322410890 1.368190320 H6 H 1.198327360 0.407249650 1.353639650 H7 H 1.279727330 0.387639790 1.005851350 H8 H 0.866852100 0.306823360 0.511365730 #END data_NPL2016_0K_BAPLOT06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.2057 _cell_length_b 3.9097 _cell_length_c 8.648 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.357048250 0.840504560 0.416260530 O2 O 0.464416960 1.358879250 0.044720840 N1 N 0.410964440 1.098216650 0.227750470 N2 N 0.375943390 1.220414120 -0.024135360 N3 N 0.265710350 0.833156900 0.171315860 N4 N 0.280100910 1.048145660 -0.064909840 C1 C 0.326772350 1.079638200 0.022008150 C2 C 0.361596930 0.950314210 0.284857270 C3 C 0.319591110 0.949912650 0.168554000 C4 C 0.420048080 1.235014680 0.079373460 C5 C 0.382243880 1.355856020 -0.180655460 C6 C 0.458230490 1.119086260 0.333350650 C7 C 0.244178330 0.899099140 0.029284940 H1 H 0.245685890 0.729341380 0.262081930 H2 H 0.377005570 1.151108640 -0.265144510 H3 H 0.423460810 1.463753680 -0.189183350 H4 H 0.351119100 1.551994720 -0.201951580 H5 H 0.467165740 1.385540340 0.361262270 H6 H 0.494538190 1.007769890 0.278650530 H7 H 0.447186830 0.979809950 0.437497570 H8 H 0.202234870 0.834398100 -0.001037230 #END data_NPL2016_0K_BAQBEA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8392 _cell_length_b 7.2074 _cell_length_c 14.3095 _cell_angle_alpha 90.0 _cell_angle_beta 112.0695 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.055627910 0.780303160 0.187808310 S2 S -0.012302440 0.732492490 0.055936690 S3 S -0.081249560 0.687447490 -0.100161020 N1 N 0.061942520 0.798823460 0.008605260 N2 N -0.003742870 0.753428180 -0.128078830 N3 N -0.065250790 0.719513900 -0.271760310 C1 C 0.160996500 0.787108110 0.243889150 C2 C 0.207351400 0.820017160 0.278896360 C3 C 0.226233770 0.907323970 0.216996860 C4 C 0.198598770 0.960434410 0.119520770 C5 C 0.152299210 0.926630400 0.083921830 C6 C 0.133003730 0.841378230 0.146349130 C7 C 0.083812150 0.805539570 0.106422370 C8 C 0.017077050 0.766473940 -0.029769200 C9 C -0.048468140 0.722019100 -0.169531920 C10 C -0.148029380 0.750084030 -0.335789240 C11 C -0.190462910 0.692759640 -0.402176410 C12 C -0.194390640 0.550081010 -0.470652570 C13 C -0.155542270 0.464068000 -0.472459980 C14 C -0.112997110 0.518968810 -0.405402430 C15 C -0.109225760 0.661508700 -0.336735780 H1 H -0.041826360 0.727405610 -0.303603220 H2 H 0.146397600 0.717722450 0.291691060 H3 H 0.228784080 0.776757510 0.354297910 H4 H 0.262392330 0.933184760 0.244489330 H5 H 0.213223040 1.027825430 0.071144820 H6 H 0.130391160 0.964865540 0.008142500 H7 H -0.144787320 0.862952430 -0.283771580 H8 H -0.220542730 0.761245410 -0.400940610 H9 H -0.227531380 0.506564910 -0.522472720 H10 H -0.158277710 0.353103550 -0.525514400 H11 H -0.082641060 0.450634280 -0.405268020 #END data_NPL2016_0K_BAQBEA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2333 _cell_length_b 12.1196 _cell_length_c 16.1559 _cell_angle_alpha 77.1768 _cell_angle_beta 78.8093 _cell_angle_gamma 99.4767 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.409947140 0.584656320 0.655015220 S2 S 0.326865380 0.590635020 0.527051180 S3 S 0.231776470 0.571700540 0.391474140 N1 N 0.269158440 0.377905160 0.642553530 N2 N 0.194585060 0.373118290 0.513933390 N3 N 0.144214060 0.348511370 0.386405480 C1 C 0.468203580 0.417567250 0.820174990 C2 C 0.476319650 0.355667780 0.902112100 C3 C 0.365747230 0.248744800 0.942952400 C4 C 0.247805540 0.203410640 0.901163900 C5 C 0.240111260 0.264515920 0.818960990 C6 C 0.349157190 0.372949470 0.778155720 C7 C 0.338549410 0.435902560 0.690780740 C8 C 0.256100430 0.433861840 0.563090670 C9 C 0.186056510 0.424758200 0.432749220 C10 C 0.043037470 0.453945760 0.264778610 C11 C 0.027760070 0.469887800 0.178913870 C12 C 0.094439810 0.402620200 0.127066760 C13 C 0.177176210 0.318503780 0.161705540 C14 C 0.194837740 0.302843200 0.247123470 C15 C 0.128605330 0.370909670 0.298819560 H1 H 0.135035900 0.264418090 0.416622680 H2 H 0.555047330 0.500246860 0.788201720 H3 H 0.569358210 0.390591280 0.933968830 H4 H 0.371943980 0.200699040 1.006977360 H5 H 0.162028960 0.120140360 0.932677580 H6 H 0.150724770 0.230201680 0.785116130 H7 H -0.011792960 0.504787840 0.305248380 H8 H -0.038287570 0.534728220 0.152789620 H9 H 0.081541960 0.415362600 0.060335400 H10 H 0.229274840 0.265455370 0.122091290 H11 H 0.261433600 0.238691640 0.273931660 S4 S 0.523760630 0.916336930 0.324595230 S5 S 0.342008830 0.895579050 0.455736670 S6 S 0.150545770 0.899440580 0.596426920 N4 N 0.423114690 1.109019830 0.339419790 N5 N 0.253609350 1.100529190 0.471864010 N6 N 0.114543270 1.117218020 0.601019880 C16 C 0.686622130 1.078411640 0.137793900 C17 C 0.772715920 1.145900850 0.054630760 C18 C 0.780086480 1.264813360 0.032236660 C19 C 0.700604940 1.315957650 0.093414060 C20 C 0.614151270 1.248806370 0.176576160 C21 C 0.606712460 1.129149010 0.199693890 C22 C 0.513338790 1.059943440 0.288374020 C23 C 0.337559940 1.048025050 0.420783990 C24 C 0.172384090 1.044677580 0.554990940 C25 C -0.101642800 1.173523800 0.694719800 C26 C -0.212608470 1.159151540 0.774772920 C27 C -0.222152610 1.065656650 0.844957160 C28 C -0.118260630 0.987698110 0.834149000 C29 C -0.005574020 1.001638410 0.754400610 C30 C 0.002188190 1.094620470 0.683764040 H12 H 0.134454700 1.199561520 0.563966230 H13 H 0.680323740 0.985925150 0.154739370 H14 H 0.833690560 1.105730970 0.007174400 H15 H 0.847319410 1.317359960 -0.032700730 H16 H 0.706043770 1.408365380 0.076176300 H17 H 0.551225080 1.286783470 0.224844940 H18 H -0.095759230 1.245593290 0.639841810 H19 H -0.292381340 1.220785270 0.782095090 H20 H -0.309231930 1.054008750 0.907355790 H21 H -0.123463370 0.915196270 0.888438130 H22 H 0.076152500 0.941601900 0.747366120 #END data_NPL2016_0K_BAQHOS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6589 _cell_length_b 12.2644 _cell_length_c 12.9881 _cell_angle_alpha 90.0 _cell_angle_beta 113.7626 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394553830 0.218065910 0.209809900 C2 C 0.496983180 0.225658210 0.176027570 C3 C 0.504688460 0.330923700 0.113998250 C4 C 0.422006060 0.417422610 0.102305020 C5 C 0.335762900 0.402184630 0.136323170 C6 C 0.491219340 0.127003330 0.099488660 C7 C 0.381714930 0.123217730 -0.009180380 C8 C 0.608753040 0.217951390 0.285720450 C9 C 0.629577420 0.315770370 0.364585940 N1 N 0.321857980 0.307839740 0.187149070 O1 O 0.375616560 0.138046400 0.254510300 O2 O 0.580068120 0.339213220 0.078577000 H1 H 0.429574840 0.492726520 0.062564190 H2 H 0.271664410 0.464466230 0.126227380 H3 H 0.567115320 0.132656550 0.079824110 H4 H 0.498379880 0.052836220 0.148369540 H5 H 0.304676780 0.111690760 0.007978440 H6 H 0.385550380 0.055126140 -0.061783110 H7 H 0.370916850 0.197837420 -0.058443280 H8 H 0.602787970 0.143014800 0.328487400 H9 H 0.680605410 0.209455720 0.260112650 H10 H 0.647136040 0.389775100 0.327389260 H11 H 0.704206670 0.300859410 0.443332610 H12 H 0.555638920 0.331389010 0.385806080 H13 H 0.253181930 0.300364280 0.207562980 C10 C 0.104457590 0.166293890 0.277512070 C11 C -0.009839970 0.141013190 0.286574260 C12 C -0.013939400 0.033671300 0.347214090 C13 C 0.085600810 -0.038414370 0.381360490 C14 C 0.180180080 -0.009795700 0.364786110 C15 C -0.038294780 0.236106220 0.349656870 C16 C 0.053308350 0.255493550 0.468401240 C17 C -0.104124730 0.134816230 0.164483160 C18 C -0.096821340 0.033766380 0.098584830 N2 N 0.190140630 0.087308510 0.316040770 O3 O 0.121166060 0.250203550 0.237040950 O4 O -0.100303120 0.011631290 0.362738420 H14 H 0.081605810 -0.115244510 0.420416450 H15 H 0.254526960 -0.062934310 0.387706280 H16 H -0.049375130 0.309672680 0.298950190 H17 H -0.120951570 0.216385570 0.352875360 H18 H 0.063806940 0.184110720 0.522082310 H19 H 0.028520880 0.323824750 0.507876430 H20 H 0.137118420 0.275302140 0.467451050 H21 H -0.187513430 0.136273400 0.170931110 H22 H -0.096831570 0.209113250 0.121477090 H23 H -0.010608370 0.023658660 0.099382180 H24 H -0.158043800 0.039875230 0.010872140 H25 H -0.117145790 -0.040256090 0.133691900 H26 H 0.262959890 0.103134640 0.304577690 #END data_NPL2016_0K_BAQHOS02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 +y,-x,-z 4 -y,+x,-z _cell_length_a 11.6383 _cell_length_b 11.6383 _cell_length_c 6.8257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420160680 0.233695210 0.859405660 C2 C 0.466426920 0.347189180 0.778520180 C3 C 0.305862910 0.194276890 0.559478650 C4 C 0.298810490 0.201260180 0.783031160 C5 C 0.211564020 0.288322570 0.867058440 C6 C 0.143488250 0.355435120 0.729803800 C7 C 0.157086400 0.342230470 0.535297250 C8 C 0.266400420 0.079841760 0.859147860 C9 C 0.152816390 0.033576040 0.778630540 N1 N 0.233799090 0.266008770 0.453163550 O1 O 0.370908460 0.129723790 0.475007900 O2 O 0.202227350 0.298246820 1.044152260 H1 H 0.414203370 0.237362180 1.018895830 H2 H 0.478209350 0.163672560 0.820162870 H3 H 0.474197000 0.344761040 0.618971410 H4 H 0.551673680 0.365038750 0.838088850 H5 H 0.410753830 0.419359890 0.817431680 H6 H 0.082252470 0.416335310 0.788052250 H7 H 0.107829110 0.391722390 0.430377680 H8 H 0.262973070 0.085575680 1.018686750 H9 H 0.336383960 0.021844320 0.819455010 H10 H 0.154525590 0.027118590 0.618874050 H11 H 0.135675440 -0.052217720 0.836487480 H12 H 0.080533630 0.088576210 0.819660900 H13 H 0.240199940 0.260601640 0.305870080 #END data_NPL2016_0K_BARBAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7528 _cell_length_b 14.7305 _cell_length_c 6.1895 _cell_angle_alpha 90.0 _cell_angle_beta 115.3986 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019674530 0.572665320 0.293106950 C2 C -0.149385740 0.660244020 0.516726240 C3 C -0.372042020 0.647093200 0.308786210 C4 C -0.378659670 0.609904960 0.077562110 N1 N -0.183143100 0.572954020 0.095257950 N2 N 0.024714190 0.620114570 0.489748900 O1 O 0.179186900 0.536338250 0.291978750 O2 O -0.122889510 0.700995690 0.696151420 O3 O -0.542168090 0.609766200 -0.108578570 H1 H -0.464792380 0.600220650 0.367914580 H2 H -0.460625540 0.711345570 0.271580510 H3 H -0.185172620 0.543525830 -0.053437300 H4 H 0.173168300 0.623930060 0.631669330 #END data_NPL2016_0K_BARBAC02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3126 _cell_length_b 12.7012 _cell_length_c 9.8868 _cell_angle_alpha 90.0 _cell_angle_beta 95.8905 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.627140120 0.056770830 0.101850080 O2 O 0.606787080 -0.296976840 0.170223710 O3 O 0.315765990 -0.064885660 0.420010550 N1 N 0.484614030 -0.003339860 0.271536300 N2 N 0.622587890 -0.120182780 0.141237730 C1 C 0.583222220 -0.016073380 0.167053480 C2 C 0.579894020 -0.209669110 0.210176210 C3 C 0.505761890 -0.187601620 0.340900120 C4 C 0.421845710 -0.082116030 0.348547040 H1 H 0.441081910 0.070366290 0.281500230 H2 H 0.683023760 -0.131620010 0.058669270 H3 H 0.604238780 -0.189362730 0.423641640 H4 H 0.422130140 -0.250535010 0.359759310 O4 O 0.165291730 0.802893670 0.130189310 O5 O 0.078522380 0.449426120 0.138448640 O6 O -0.164990170 0.678671470 0.433180530 N3 N 0.006068020 0.739205420 0.286268800 N4 N 0.119737010 0.625865060 0.135583380 C5 C 0.103794150 0.728700520 0.180883220 C6 C 0.062373550 0.534196510 0.190342430 C7 C -0.015545110 0.549143940 0.320919420 C8 C -0.069078020 0.659623020 0.352898710 H5 H -0.017845530 0.814213060 0.312354590 H6 H 0.182167900 0.617345930 0.053609550 H7 H 0.073207730 0.524659370 0.404695480 H8 H -0.117963250 0.495735740 0.321438520 #END data_NPL2016_0K_BAWNIW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 24.5931 _cell_length_b 5.9867 _cell_length_c 6.5495 _cell_angle_alpha 90.0 _cell_angle_beta 92.2919 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.169043670 0.454046890 0.246379030 Cl2 Cl 0.181455930 -0.090253900 -0.407427210 Cl3 Cl 0.083112880 -0.373874050 -0.254540820 Cl4 Cl 0.028608660 -0.235025570 0.153982380 N1 N 0.056435540 0.212199910 0.512184030 N2 N 0.250577190 0.396200120 -0.200944100 C1 C 0.101609850 0.101610600 0.178440040 C2 C 0.145371570 0.225894520 0.108298690 C3 C 0.170076680 0.166535680 -0.072971470 C4 C 0.150516590 -0.019650900 -0.184502950 C5 C 0.106827380 -0.145411380 -0.116324990 C6 C 0.082558900 -0.084069220 0.065054690 C7 C 0.076646530 0.162709010 0.362829980 C8 C 0.214557360 0.293420110 -0.143668590 #END data_NPL2016_0K_BAWNIW02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.0432 _cell_length_b 5.8694 _cell_length_c 18.0758 _cell_angle_alpha 90.0 _cell_angle_beta 104.3369 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536954640 0.863059010 0.325160870 C2 C 0.573498030 0.994908020 0.273736550 C3 C 0.548181630 0.944003670 0.195583050 C4 C 0.485507980 0.758652630 0.169026020 C5 C 0.448427800 0.625393560 0.219724530 C6 C 0.474372820 0.678336240 0.297645230 C7 C 0.562934630 0.915583370 0.404555390 C8 C 0.585517680 1.078554550 0.143520880 Cl1 Cl 0.650351650 1.221955840 0.306952070 Cl2 Cl 0.455132310 0.698525600 0.072567710 Cl3 Cl 0.371473230 0.398028910 0.186496450 Cl4 Cl 0.430118490 0.517968510 0.361890410 N1 N 0.583990280 0.958133370 0.468857910 N2 N 0.615742390 1.187535810 0.101349140 C9 C 0.801187880 0.774654860 0.510484770 C10 C 0.763648780 0.647105990 0.562360560 C11 C 0.788340340 0.702262650 0.640189880 C12 C 0.851399720 0.887527180 0.665962630 C13 C 0.889474960 1.016518470 0.614803660 C14 C 0.864144640 0.959360700 0.537214930 C15 C 0.775839740 0.717822610 0.431422180 C16 C 0.749984850 0.572076540 0.692712880 Cl5 Cl 0.686331900 0.420114190 0.530109450 Cl6 Cl 0.880996610 0.952923380 0.762031490 Cl7 Cl 0.966895920 1.243820040 0.647070510 Cl8 Cl 0.909628370 1.114395770 0.472422520 N3 N 0.755294830 0.671791270 0.367388150 N4 N 0.718913820 0.466667250 0.735253430 C17 C 0.131300410 0.786879360 0.837874680 C18 C 0.098061400 0.651237940 0.890133720 C19 C 0.126801200 0.698630720 0.968478980 C20 C 0.189571630 0.884285110 0.994378490 C21 C 0.223376530 1.021320160 0.942842110 C22 C 0.194032280 0.971867360 0.864740400 C23 C 0.101849850 0.737927400 0.758289880 C24 C 0.092807050 0.560226670 1.021389300 Cl9 Cl 0.021058260 0.423835910 0.857722310 Cl10 Cl 0.224198020 0.940066450 1.091082620 Cl11 Cl 0.300482220 1.249024130 0.975281880 Cl12 Cl 0.234181120 1.136925090 0.799464730 N5 N 0.077984400 0.698294910 0.693832310 N6 N 0.065265820 0.448159420 1.064242080 #END data_NPL2016_0K_BCOCAN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.315 _cell_length_b 9.4229 _cell_length_c 11.0491 _cell_angle_alpha 90.0 _cell_angle_beta 124.6743 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.401700550 0.833785020 0.699821780 O2 O 0.283480870 0.665780890 0.552315910 O3 O 0.143650380 0.547625170 0.364130350 C1 C 0.317747260 0.805277230 0.590743530 C2 C 0.184615510 0.658230630 0.419001130 C3 C 0.234183730 0.905028040 0.474341740 C4 C 0.144378680 0.806871000 0.360739090 C5 C 0.277721150 0.993360010 0.399490060 C6 C 0.124213700 0.828344570 0.206215080 C7 C 0.311856110 0.887120520 0.330863200 C8 C 0.412735480 0.873700640 0.361323620 C9 C 0.431491200 0.769617440 0.288730520 C10 C 0.349881760 0.680087230 0.187046100 C11 C 0.248195170 0.693953890 0.155801940 C12 C 0.229237920 0.798268440 0.226777380 C13 C 0.100381080 0.984901140 0.171039010 C14 C 0.010146680 1.042335390 0.047167320 C15 C 0.001140700 1.189559230 0.028838360 C16 C 0.082252080 1.277790140 0.133478730 C17 C 0.173833880 1.219931090 0.257301150 C18 C 0.182972110 1.073797660 0.275209750 H1 H 0.209512720 0.977257620 0.526717430 H2 H 0.070458480 0.823370840 0.351947490 H3 H 0.342272730 1.062291800 0.479380900 H4 H 0.060555260 0.759377490 0.124673470 H5 H 0.476416390 0.942510620 0.441755160 H6 H 0.510112570 0.758288810 0.312113010 H7 H 0.365259680 0.599111450 0.131789210 H8 H 0.184617090 0.624007760 0.077138600 H9 H -0.052903120 0.973465690 -0.034480380 H10 H -0.069198400 1.235088920 -0.067639570 H11 H 0.074795200 1.391853680 0.118437370 H12 H 0.237681870 1.288465560 0.338000140 #END data_NPL2016_0K_BCOCAN03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.122 _cell_length_b 9.5065 _cell_length_c 12.9774 _cell_angle_alpha 90.0 _cell_angle_beta 103.1612 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738963590 0.512948810 0.349995970 C2 C 0.757626190 0.464919040 0.253913010 C3 C 0.747066440 0.656962030 0.372013210 C4 C 0.774152510 0.751289710 0.298429460 C5 C 0.793521680 0.702874280 0.201848260 C6 C 0.784956950 0.559976370 0.179764510 C7 C 0.623559140 0.397247680 -0.068134960 C8 C 0.691364640 0.399079580 0.035812000 C9 C 0.525915830 0.302362570 -0.097369440 C10 C 0.498119450 0.208973720 -0.023461300 C11 C 0.567907460 0.208763360 0.080623950 C12 C 0.664154830 0.304024330 0.110002350 C13 C 0.753079980 0.313265280 0.217355380 C14 C 0.803556040 0.489640070 0.079803360 C15 C 0.884544810 0.281647810 0.198015120 C16 C 0.914106220 0.385402450 0.116285740 C17 C 0.889976550 0.137876110 0.148477010 C18 C 0.932477530 0.293003380 0.025748300 O1 O 0.871689790 0.025711830 0.182538860 O2 O 0.952268330 0.327607410 -0.056903000 O3 O 0.919949420 0.152493760 0.050783480 H1 H 0.717821920 0.439351730 0.407238890 H2 H 0.731980300 0.695301050 0.446692060 H3 H 0.780084770 0.862848930 0.315995570 H4 H 0.814559150 0.776255790 0.144417220 H5 H 0.646620820 0.468568030 -0.125897480 H6 H 0.472089970 0.300819090 -0.178243440 H7 H 0.422610060 0.135168810 -0.046980470 H8 H 0.548074910 0.134226720 0.137762790 H9 H 0.730897680 0.239638070 0.274570210 H10 H 0.823260110 0.563712680 0.021798480 H11 H 0.952199210 0.284577150 0.273441540 H12 H 0.998593790 0.445084970 0.146291680 #END data_NPL2016_0K_BEBMAX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 36.7719 _cell_length_b 6.7064 _cell_length_c 6.2739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.1382 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.201123470 0.235086620 0.930551030 O2 O 0.177352740 0.292940280 0.605666040 O3 O -0.000088460 0.243495350 0.998803010 O4 O -0.201287440 0.240315480 0.926673210 O5 O -0.177183750 0.292688200 0.601435760 N1 N 0.018617850 0.206383050 1.330521280 N2 N -0.019048470 0.205158600 1.329933580 C1 C 0.028931370 0.228182110 1.133878430 C2 C 0.065669220 0.239536160 1.049407050 C3 C 0.095014930 0.193991920 1.183500600 C4 C 0.130184980 0.203113470 1.105439370 C5 C 0.136584240 0.256251740 0.893057130 C6 C 0.107328090 0.300002130 0.758931920 C7 C 0.072025840 0.291927340 0.836565290 C8 C 0.174967170 0.260957140 0.817476960 C9 C 0.213496220 0.285908240 0.518578720 C10 C -0.029211900 0.226702670 1.133021890 C11 C -0.065882130 0.239022930 1.047847630 C12 C -0.095372310 0.193120790 1.181001650 C13 C -0.130483930 0.203417930 1.102322770 C14 C -0.136679140 0.258089400 0.890230830 C15 C -0.107279120 0.302033910 0.756978420 C16 C -0.072035040 0.292843900 0.835255080 C17 C -0.175005570 0.263695260 0.813812610 C18 C -0.213266990 0.284830860 0.513483600 H1 H 0.089653190 0.152520780 1.347208210 H2 H 0.153235500 0.169154080 1.206226730 H3 H 0.112456680 0.339993650 0.594714490 H4 H 0.049316040 0.326013400 0.733224290 H5 H 0.210407520 0.317230390 0.349511880 H6 H 0.225307030 0.138608010 0.543098220 H7 H 0.230830840 0.397378160 0.594439710 H8 H -0.090170470 0.150527460 1.344516710 H9 H -0.153642540 0.169316050 1.202435690 H10 H -0.112248610 0.343033770 0.592913520 H11 H -0.049214980 0.327200160 0.732632790 H12 H -0.210010960 0.313947600 0.344058580 H13 H -0.225258780 0.137933090 0.539845620 H14 H -0.230537880 0.397378800 0.587219930 #END data_NPL2016_0K_BEBMAX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2+x,1/2+y,1/2-z _cell_length_a 4.618 _cell_length_b 12.5138 _cell_length_c 26.8746 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.261 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.895118660 0.325102560 0.448650170 O2 O 1.028906690 0.159323120 0.425686280 O3 O 2.006605150 0.358883070 0.250228860 O4 O 3.105863700 0.325035880 0.049959200 O5 O 2.978828810 0.159199940 0.074609780 N1 N 1.905437910 0.526276990 0.268871880 N2 N 2.112122070 0.526232220 0.231543930 C1 C 1.848171490 0.426941640 0.279085770 C2 C 1.643527140 0.383944310 0.315014190 C3 C 1.488851900 0.454674970 0.345431250 C4 C 1.293548790 0.415049140 0.379940240 C5 C 1.250219230 0.304792650 0.384741580 C6 C 1.404934620 0.234307600 0.354540120 C7 C 1.600496390 0.273581360 0.319797070 C8 C 1.039055900 0.266902220 0.422803230 C9 C 0.836734980 0.116056400 0.462737010 C10 C 2.166512920 0.426870590 0.221312250 C11 C 2.368728450 0.383829900 0.185167320 C12 C 2.520418890 0.454458500 0.154009050 C13 C 2.713378220 0.414827250 0.119275760 C14 C 2.757273050 0.304652240 0.114979620 C15 C 2.605363660 0.234254240 0.145895950 C16 C 2.412092100 0.273536130 0.180857800 C17 C 2.966055570 0.266794580 0.076673670 C18 C 3.165932130 0.115869420 0.036975990 H1 H 1.524927550 0.539731300 0.341384430 H2 H 1.171659450 0.468145480 0.403748470 H3 H 1.370974310 0.149203560 0.358518520 H4 H 1.720317720 0.219210830 0.296316830 H5 H 0.818043240 0.031302060 0.454328170 H6 H 0.626019320 0.154684440 0.460763690 H7 H 0.927770800 0.128029780 0.499812710 H8 H 2.484020750 0.539450280 0.157689910 H9 H 2.833016030 0.467865650 0.094911620 H10 H 2.639731660 0.149210740 0.142297140 H11 H 2.294422130 0.219215450 0.204883380 H12 H 3.189320090 0.031675920 0.046074280 H13 H 3.375419200 0.156298130 0.037454350 H14 H 3.067789150 0.125448340 0.000305120 #END data_NPL2016_0K_BECDAO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6791 _cell_length_b 9.321 _cell_length_c 8.1309 _cell_angle_alpha 90.0 _cell_angle_beta 108.828 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.181112070 0.730087030 0.069411270 C1 C 0.167828410 0.872609920 0.072860310 C2 C 0.203171640 0.978390480 0.045368660 C3 C 0.192420580 1.136618160 0.058285070 C4 C 0.121429970 0.876047250 0.107036240 C5 C 0.091277880 1.004972420 0.126308660 C6 C 0.107191700 0.731327150 0.122531840 C7 C 0.059551820 0.681145500 0.155223110 C8 C 0.011778570 0.689755500 -0.006605640 C9 C 0.145151880 0.643667960 0.098237020 C10 C 0.150451710 0.484164370 0.104736390 O1 O 0.241723270 0.938788170 0.015060790 H1 H 0.213094760 0.696917990 0.046954760 H2 H 0.216881100 1.197580740 0.002415150 H3 H 0.200917690 1.167101070 0.194704650 H4 H 0.152536540 1.163195300 -0.009315810 H5 H 0.115406610 1.088068460 0.206590090 H6 H 0.062849600 0.975103000 0.186989800 H7 H 0.070714950 1.053685190 0.000554090 H8 H 0.053305760 0.745156510 0.259580510 H9 H 0.064687610 0.570811310 0.203557560 H10 H 0.006597360 0.798233350 -0.060416090 H11 H -0.022629840 0.659760670 0.023518820 H12 H 0.015432460 0.618031160 -0.108341310 H13 H 0.170356200 0.446695430 0.016524990 H14 H 0.113116560 0.432459470 0.066749960 H15 H 0.172003220 0.446495980 0.235521160 #END data_NPL2016_0K_BECDAO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5642 _cell_length_b 14.6346 _cell_length_c 11.8225 _cell_angle_alpha 90.0 _cell_angle_beta 98.7827 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.386809620 0.359263140 0.008972860 O1 O 0.290899650 0.525255430 0.092625600 C1 C 0.224396890 0.368301580 0.085633890 C2 C 0.143140520 0.280492690 0.107373040 C3 C 0.261921100 0.218605890 0.041320900 C4 C 0.411277540 0.270040620 -0.018943620 C5 C 0.177070600 0.460389450 0.123365230 C6 C -0.020292880 0.474823390 0.196767790 C7 C -0.031994070 0.254274700 0.186471620 C8 C 0.236590930 0.116432710 0.037480430 C9 C 0.426403620 0.067248370 0.124614370 C10 C 0.572134400 0.240905320 -0.102459350 H1 H -0.032035870 0.547539740 0.214605490 H2 H 0.018762650 0.437067420 0.277253180 H3 H -0.195454200 0.450563550 0.152361450 H4 H 0.040945940 0.268981880 0.275888970 H5 H -0.070842920 0.181234830 0.180642070 H6 H -0.205179100 0.290371530 0.166581250 H7 H 0.250674320 0.091774590 -0.048674960 H8 H 0.054086900 0.097334140 0.052543890 H9 H 0.610433620 0.080800630 0.107128360 H10 H 0.398116300 -0.006740500 0.122013620 H11 H 0.416860070 0.090906750 0.211505310 H12 H 0.588155370 0.166703140 -0.103635540 H13 H 0.755461260 0.269060920 -0.080178810 H14 H 0.501117110 0.263361470 -0.189553660 H15 H 0.469513240 0.412689280 -0.022802480 #END data_NPL2016_0K_BELBUP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7506 _cell_length_b 4.1078 _cell_length_c 14.5185 _cell_angle_alpha 90.0 _cell_angle_beta 115.8989 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392670250 1.229305530 0.173840530 C2 C 0.335156230 1.412158120 0.110005790 C3 C 0.299056910 1.575077830 0.155474140 C4 C 0.323959530 1.538259080 0.260493940 C5 C 0.382722700 1.347342990 0.315892000 O1 O 0.463283600 0.874294680 0.123699510 N1 N 0.415574220 1.111228140 0.106412680 N2 N 0.374708550 1.204898120 0.009269110 N3 N 0.326683240 1.388731720 0.010433280 N4 N 0.418333520 1.190659280 0.274726130 H1 H 0.254420650 1.720811310 0.110661200 H2 H 0.298921440 1.655937400 0.301657010 H3 H 0.401569520 1.322628780 0.398182860 H4 H 0.507080900 0.983419100 0.154903040 #END data_NPL2016_0K_BELBUP02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.0101 _cell_length_b 20.2011 _cell_length_c 7.1588 _cell_angle_alpha 90.0 _cell_angle_beta 97.4751 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.195483760 0.785907470 0.889605350 N1 N 0.418841990 0.835681970 0.939412160 N2 N 0.472098940 0.883397560 0.813772160 N3 N 0.664062460 0.928402710 0.900018620 N4 N 0.578034570 0.816921070 1.276208890 C1 C 0.570895730 0.850713580 1.116293440 C2 C 0.733026400 0.910853940 1.087106320 C3 C 0.928209000 0.939913150 1.241458940 C4 C 0.939000490 0.906377470 1.410882530 C5 C 0.762503190 0.846189840 1.421200120 H1 H 0.325540990 0.750901430 0.841631550 H2 H 1.061611530 0.985906540 1.227864530 H3 H 1.083584940 0.925595180 1.537496770 H4 H 0.774848130 0.820570440 1.555190170 #END data_NPL2016_0K_BELBUP03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.4 _cell_length_b 4.1287 _cell_length_c 6.7709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.290223490 0.277432530 1.009236980 N1 N 0.312067620 -0.109008470 0.630741540 N2 N 0.434923090 -0.146382400 1.003752810 N3 N 0.391296080 0.033956710 1.088694780 N4 N 0.339907230 0.069656420 0.964103870 C1 C 0.338024560 -0.290323500 0.488018310 C2 C 0.399436520 -0.447851520 0.499242660 C3 C 0.437872510 -0.420227820 0.667029220 C4 C 0.412246300 -0.228650590 0.818680220 C5 C 0.350480770 -0.085665120 0.788809250 H1 H 0.308556810 -0.315744260 0.355460460 H2 H 0.415724260 -0.591268330 0.374737810 H3 H 0.484982940 -0.538736750 0.681369250 H4 H 0.256643470 0.145332870 1.070135920 #END data_NPL2016_0K_BERPAP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.0429 _cell_length_b 12.3297 _cell_length_c 13.651 _cell_angle_alpha 90.0 _cell_angle_beta 96.276 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127233350 0.261329950 0.679933860 C2 C 0.337328120 0.188153450 0.679534740 C3 C 0.502136750 0.169100360 0.765694500 C4 C 0.453908640 0.223559630 0.852148680 C5 C 0.242856910 0.297590280 0.851355570 C6 C 0.079641370 0.317069830 0.764822600 C7 C 0.922531350 0.098838840 1.031012160 C8 C 1.130587320 0.014369650 1.020486670 C9 C 1.158095170 -0.021618920 0.914613870 C10 C 0.914187590 -0.083702080 0.871215190 C11 C 0.636230790 -0.122902410 0.723101760 C12 C 0.660338340 -0.115176120 0.613790930 C13 C 0.855368760 0.141514460 1.127265390 C14 C 0.887373090 0.118312810 1.300619000 C15 C 0.624539250 0.067371300 1.320574960 N1 N -0.043432760 0.282561920 0.587749310 N2 N 0.613606440 0.206817480 0.941017530 N3 N 0.799605380 0.132297850 0.947291970 O1 O -0.185546240 0.363321330 0.584376280 O2 O -0.030380510 0.218921150 0.519517130 O3 O 1.275009650 -0.021667220 1.089181520 O4 O 0.787415490 -0.144653020 0.916863280 O5 O 0.857738410 -0.063052310 0.774041130 O6 O 0.707755550 0.219799120 1.132435290 O7 O 0.959325640 0.085415730 1.204720470 H1 H -0.083019340 0.374439210 0.761862580 H2 H 0.207493740 0.339432610 0.918523220 H3 H 0.666186410 0.112582920 0.767152730 H4 H 0.367560220 0.146851050 0.611806980 H5 H 0.567370820 0.243225290 1.004364750 H6 H 1.194792820 0.046760160 0.867506220 H7 H 1.328960410 -0.076480110 0.919231550 H8 H 0.450777180 -0.087223450 0.742715710 H9 H 0.645834460 -0.206429320 0.749483240 H10 H 0.502145720 -0.162499510 0.572693580 H11 H 0.852235460 -0.147275540 0.597221310 H12 H 0.643941880 -0.031303960 0.588099950 H13 H 0.877527300 0.206576960 1.302660320 H14 H 1.053311120 0.089849660 1.351855100 H15 H 0.568385180 0.096851110 1.390965140 H16 H 0.638947680 -0.020905580 1.323054050 H17 H 0.466173030 0.090678620 1.263517720 #END data_NPL2016_0K_BERPAP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 -x,1/2+y,1/2-z 4 -x,1/2-y,1/2+z _cell_length_a 5.0474 _cell_length_b 12.3493 _cell_length_c 27.1001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274896950 0.277335690 0.586570970 C2 C 0.489689660 0.206609280 0.587325280 C3 C 0.609347350 0.181334030 0.631807720 C4 C 0.511125040 0.227054780 0.675492760 C5 C 0.295646340 0.298546570 0.674190950 C6 C 0.177085330 0.323948000 0.629588680 C7 C 0.910807280 0.100033730 0.767025710 C8 C 0.807271240 0.141052040 0.814935520 C9 C 0.780752030 0.116548680 0.901628850 C10 C 0.498317270 0.078073420 0.909607840 C11 C 1.128174600 0.018364260 0.762468610 C12 C 1.189538340 -0.019372160 0.709820700 C13 C 0.959631180 -0.080982350 0.687578720 C14 C 0.721054350 -0.115771270 0.613676720 C15 C 0.761343750 -0.099465080 0.558851700 N1 N 0.624627770 0.204227210 0.721275820 N2 N 0.813169670 0.131958400 0.724855680 N3 N 0.149835150 0.304030930 0.539147920 O1 O 0.659892690 0.219728410 0.817311840 O2 O 0.880382040 0.083083360 0.853645560 O3 O 1.256124010 -0.013696230 0.797172780 O4 O 0.816632050 -0.141239430 0.710171690 O5 O 0.935068570 -0.060256740 0.638902630 O6 O -0.026693600 0.372080080 0.539289040 O7 O 0.230433680 0.256856790 0.502321630 H1 H 0.559516360 0.172452020 0.552994290 H2 H 0.774837840 0.125961400 0.633339370 H3 H 0.221386380 0.333551760 0.708153710 H4 H 0.010784350 0.378832540 0.627478810 H5 H 0.554799460 0.240625300 0.752590060 H6 H 0.918249870 0.079017840 0.927402270 H7 H 0.795596890 0.204461460 0.904259920 H8 H 0.436280260 0.097257940 0.947254450 H9 H 0.363114290 0.118033900 0.884067170 H10 H 0.484671990 -0.009450160 0.904493150 H11 H 1.243497100 0.048374670 0.686150860 H12 H 1.358186150 -0.074324600 0.712867730 H13 H 0.724897340 -0.201056990 0.624112260 H14 H 0.533761240 -0.081436510 0.626506200 H15 H 0.601549640 -0.138820620 0.538406940 H16 H 0.760625650 -0.013540210 0.549352170 H17 H 0.949670890 -0.134199350 0.546938820 #END data_NPL2016_0K_BERTOH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6502 _cell_length_b 5.5308 _cell_length_c 16.1032 _cell_angle_alpha 90.0 _cell_angle_beta 115.42 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259289910 0.633525170 0.694861930 C2 C 0.350047140 0.714201400 0.640291990 C3 C 0.341773160 0.578293940 0.566608020 C4 C 0.243331720 0.356519870 0.545107050 C5 C 0.153133810 0.275050840 0.599603860 C6 C 0.160742160 0.411065850 0.673103930 C7 C 0.235472140 0.216035850 0.469407500 N1 N 0.261639290 0.772450810 0.766563150 N2 N 0.229116520 0.102031360 0.407995490 H1 H 0.426897670 0.885160580 0.656147410 H2 H 0.412322870 0.642452740 0.525147940 H3 H 0.076934070 0.103996890 0.583621340 H4 H 0.089421240 0.346540160 0.714297920 H5 H 0.358870050 0.907905850 0.789153370 H6 H 0.240781300 0.684302990 0.816327050 #END data_NPL2016_0K_BERTOH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.7807 _cell_length_b 7.703 _cell_length_c 14.1138 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.773384900 0.383763880 0.589109290 N2 N 0.051230790 0.717615490 0.257616050 C1 C 0.623013650 0.446425760 0.521105120 C2 C 0.410613430 0.521210130 0.547454180 C3 C 0.264086810 0.590462550 0.479891800 C4 C 0.325003540 0.588284370 0.383660790 C5 C 0.537229120 0.514531600 0.357152070 C6 C 0.683649820 0.444773540 0.424636700 C7 C 0.173868430 0.659698080 0.314075160 H1 H 0.901669080 0.305652420 0.566307460 H2 H 0.701655150 0.346984110 0.651026710 H3 H 0.361999790 0.524858740 0.621632910 H4 H 0.100797390 0.647315280 0.501092490 H5 H 0.585837580 0.512160030 0.283076950 H6 H 0.847246280 0.388293790 0.403094860 #END data_NPL2016_0K_BEYZIO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9217 _cell_length_b 7.9653 _cell_length_c 10.2271 _cell_angle_alpha 93.6741 _cell_angle_beta 132.9001 _cell_angle_gamma 106.0415 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.547974450 0.305657190 0.784781810 O1 O 0.747352780 0.436224640 0.802491960 O2 O 0.293007970 0.296235280 0.631689230 O3 O 0.644407600 0.319778560 0.970327300 N1 N 0.942197060 0.217291080 0.842575080 C1 C 1.147557280 0.214951570 0.896507430 C2 C 1.155589820 0.044301940 0.867574890 C3 C 0.943970570 -0.119966400 0.777963020 C4 C 0.723473840 -0.117541890 0.718527390 C5 C 0.497892470 -0.279946780 0.623113070 C6 C 0.292216250 -0.262399070 0.568994620 C7 C 0.303334170 -0.084446800 0.610629740 C8 C 0.519492680 0.076889150 0.705203220 C9 C 0.729442610 0.060097270 0.757251770 H1 H 1.303447120 0.349165740 0.961740900 H2 H 1.324939860 0.043634910 0.913304130 H3 H 0.944640380 -0.253685960 0.751540330 H4 H 0.490126700 -0.416342310 0.592974670 H5 H 0.118562700 -0.386398900 0.494330080 H6 H 0.140216760 -0.072375290 0.567703240 H7 H 0.920703090 0.344706670 0.854324010 #END data_NPL2016_0K_BEYZIO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.06 _cell_length_b 16.4452 _cell_length_c 8.0785 _cell_angle_alpha 90.0 _cell_angle_beta 115.0569 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.463203380 0.375878660 0.128899950 O1 O 0.357613410 0.457359580 0.065175450 O2 O 0.320013870 0.310613110 0.122493310 O3 O 0.621454800 0.358404510 0.061213820 N1 N 0.624568120 0.538540150 0.319889680 C1 C 0.682986730 0.614533580 0.368014370 C2 C 0.823792280 0.632678300 0.547663800 C3 C 0.897930660 0.570200100 0.672864360 C4 C 0.835084880 0.488995260 0.621728230 C5 C 0.901849460 0.421953050 0.742921060 C6 C 0.827956290 0.345406930 0.680431310 C7 C 0.688287130 0.331962850 0.495780550 C8 C 0.620999020 0.395075690 0.372901470 C9 C 0.694231790 0.474073610 0.436553300 H1 H 0.615160500 0.660406370 0.263345030 H2 H 0.870927500 0.694987980 0.585720700 H3 H 1.005296870 0.583004280 0.813154300 H4 H 1.009675480 0.432109450 0.884150660 H5 H 0.877457510 0.294128730 0.773226220 H6 H 0.630480060 0.271384960 0.448324810 H7 H 0.503708400 0.521212880 0.186729060 #END data_NPL2016_0K_BIDLOP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 5.5628 _cell_length_b 22.807 _cell_length_c 5.117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 104.1828 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.289937620 0.013298750 0.248890070 O2 O 0.679488800 0.061718210 0.355122810 O3 O 0.882558790 0.234209460 -0.308442030 C1 C 0.482298830 0.099266240 -0.001156890 C2 C 0.690042270 0.146641880 -0.049225180 C3 C 0.684305340 0.187547770 -0.249252430 C4 C 0.472108460 0.180555550 -0.404019020 C5 C 0.266952470 0.133061570 -0.355945310 C6 C 0.269538540 0.092164490 -0.154488560 C7 C 0.499876660 0.057511780 0.217036350 H1 H 0.313036010 -0.011180170 0.396662460 H2 H 0.853035710 0.150578010 0.072155560 H3 H 0.998652520 0.239154420 -0.165702340 H4 H 0.472013680 0.212734270 -0.559602630 H5 H 0.103091430 0.128029400 -0.476594150 H6 H 0.110118920 0.055286140 -0.115825660 #END data_NPL2016_0K_BIDLOP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.3287 _cell_length_b 3.6934 _cell_length_c 8.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.125986400 0.915007840 0.909890190 O2 O 0.037173400 0.640709830 1.013282840 O3 O 0.074750160 0.764089930 1.614139490 C1 C 0.119804130 0.863729750 1.191128290 C2 C 0.082811940 0.777093220 1.326336410 C3 C 0.108612250 0.839577850 1.477529010 C4 C 0.171273860 0.991204680 1.493599960 C5 C 0.207591290 1.077861390 1.358459830 C6 C 0.182348290 1.015771890 1.206395540 C7 C 0.089327940 0.790977690 1.033199470 H1 H 0.102467300 0.855441430 0.813007490 H2 H 0.034295500 0.660550650 1.310232600 H3 H 0.190392650 1.038275110 1.612410850 H4 H 0.256131180 1.195044830 1.372017110 H5 H 0.210396950 1.083185880 1.100971570 H6 H 0.035103040 0.636181610 1.586218360 #END data_NPL2016_0K_BIRFEN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 9.4074 _cell_length_b 6.2249 _cell_length_c 14.3018 _cell_angle_alpha 90.0 _cell_angle_beta 107.3527 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.796619620 0.338938050 0.130476250 S2 S 1.162888390 0.181305570 0.175412440 S3 S 0.646723580 0.547646040 -0.072791320 S4 S 1.204468210 0.666352580 -0.127869570 S5 S 0.836934890 0.814499510 -0.175722950 S6 S 1.353301800 0.451302200 0.074603720 C1 C 0.913281330 0.409962780 0.056422870 C2 C 1.068113060 0.370648590 0.083427780 C3 C 0.846322040 0.529441630 -0.028918980 C4 C 0.912795930 0.410847210 0.253757140 C5 C 1.032650420 -0.045035540 0.153174180 C6 C 0.616721460 0.792201950 -0.010493130 C7 C 1.086750160 0.588056480 -0.055640550 C8 C 0.931898690 0.627573210 -0.082642110 C9 C 1.153787470 0.469477330 0.029921850 C10 C 1.092552000 0.591687580 -0.251869550 C11 C 0.964076940 1.044721720 -0.152188500 C12 C 1.384316340 0.210661780 0.010091520 H1 H 0.834178080 0.452380420 0.293573050 H2 H 0.985255640 0.280823910 0.290602230 H3 H 0.979905690 0.551441490 0.250294400 H4 H 1.102737910 -0.187140810 0.174198740 H5 H 0.972062140 -0.055069320 0.075498080 H6 H 0.953824450 -0.035206680 0.195297700 H7 H 0.664251710 0.772629530 0.068371690 H8 H 0.496524660 0.813616540 -0.028697900 H9 H 0.665899280 0.928961780 -0.036950700 H10 H 1.173354590 0.555507840 -0.290721290 H11 H 1.017663640 0.718832230 -0.289168980 H12 H 1.028324620 0.447541480 -0.249170510 H13 H 0.892251700 1.185263150 -0.172534000 H14 H 1.024331600 1.053684520 -0.074437910 H15 H 1.043187990 1.039169120 -0.194209790 H16 H 1.338890550 0.234771790 -0.068644270 H17 H 1.504564960 0.188513480 0.029446420 H18 H 1.333589990 0.072232980 0.034134290 #END data_NPL2016_0K_BIRFEN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.4716 _cell_length_b 9.0241 _cell_length_c 9.4319 _cell_angle_alpha 115.4583 _cell_angle_beta 103.8 _cell_angle_gamma 91.198 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.788647130 0.859717630 0.603580380 S2 S 0.547347180 0.806168130 0.845481200 S3 S 0.614552310 0.556852290 0.208072850 S4 S 0.207757820 0.141690780 0.394463710 S5 S 0.452073180 0.194068660 0.153930890 S6 S 0.389919220 0.444188750 0.793033200 C1 C 0.621351820 0.658128850 0.536854460 C2 C 0.537335520 0.631453680 0.655052220 C3 C 0.570429720 0.527246120 0.377228730 C4 C 1.051684750 0.817647520 0.508739190 C5 C 0.855190170 0.802207770 0.971583840 C6 C 0.404082450 0.712971570 0.211847330 C7 C 0.383794530 0.341488220 0.463980080 C8 C 0.466073420 0.368640620 0.345302180 C9 C 0.430134660 0.473117570 0.622671800 C10 C -0.049767160 0.186089860 0.493842000 C11 C 0.140761420 0.197739300 0.031274060 C12 C 0.588688710 0.281150820 0.783252850 H1 H 1.109218700 0.698574610 0.495057580 H2 H 1.206149940 0.916699020 0.594906510 H3 H 1.003943940 0.818634770 0.390580630 H4 H 0.850761920 0.689477730 0.987159160 H5 H 0.886043130 0.910020580 1.089787680 H6 H 1.004422580 0.811796980 0.916172240 H7 H 0.466703020 0.827183670 0.325243480 H8 H 0.412724980 0.736775260 0.109045790 H9 H 0.209975510 0.663798020 0.194622340 H10 H -0.106587000 0.305591110 0.508542020 H11 H -0.206002730 0.087697530 0.409083250 H12 H 0.001098070 0.184806950 0.611862760 H13 H 0.142556620 0.310208790 0.015124000 H14 H 0.106980470 0.089682540 -0.087037260 H15 H -0.005083640 0.188557060 0.089213750 H16 H 0.520758710 0.169087380 0.668250640 H17 H 0.576780940 0.255383470 0.884438660 H18 H 0.785045710 0.325979380 0.800250520 #END data_NPL2016_0K_BISMEV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.42 _cell_length_b 6.6926 _cell_length_c 8.3041 _cell_angle_alpha 81.3102 _cell_angle_beta 100.326 _cell_angle_gamma 91.0324 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.951417630 0.129650340 0.674161380 C2 C 0.862901320 -0.058558760 0.764801630 C3 C 1.039157980 -0.219072490 0.794634930 C4 C 1.242085410 -0.096307440 0.776890830 C5 C 1.300647860 0.259559570 0.642573550 C6 C 1.383196710 0.354951660 0.799157870 N1 N 1.162719410 0.093408350 0.676328670 N2 N 1.571058310 0.453626650 0.797196810 O1 O 0.856683970 0.284577900 0.609781090 O2 O 1.284841410 0.346623030 0.911741970 H1 H 0.713476610 -0.100788610 0.693533660 H2 H 0.829751510 -0.018175670 0.880584360 H3 H 1.008873990 -0.317852660 0.699815820 H4 H 1.054464210 -0.313891370 0.915040940 H5 H 1.348849330 -0.170827050 0.715184000 H6 H 1.329230250 -0.069147450 0.897756100 H7 H 1.207213850 0.375375230 0.553096500 H8 H 1.430661450 0.211866990 0.587533650 H9 H 1.668543600 0.423489440 0.721377210 H10 H 1.636778780 0.515503360 0.897626640 #END data_NPL2016_0K_BISMEV03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.6579 _cell_length_b 13.3042 _cell_length_c 8.4274 _cell_angle_alpha 90.0 _cell_angle_beta 98.435 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071322140 0.479712870 0.241086920 C2 C 0.283351610 0.510505860 0.319216840 C3 C 0.428945400 0.452699320 0.226631380 C4 C 0.299999350 0.364983860 0.146598640 C5 C -0.080595310 0.347355180 0.062954990 C6 C -0.124319010 0.255310880 0.163115150 N1 N 0.092999630 0.402406810 0.137074140 N2 N -0.271329660 0.193313020 0.087758180 O1 O -0.089466760 0.516084410 0.263492600 O2 O -0.032280980 0.238877750 0.295790890 H1 H 0.299517660 0.591975850 0.316171560 H2 H 0.298935690 0.487903560 0.445248320 H3 H 0.477367570 0.500857850 0.134340480 H4 H 0.564741640 0.425849140 0.302898840 H5 H 0.335161800 0.347611380 0.026806950 H6 H 0.318690820 0.296511700 0.219301800 H7 H -0.211149790 0.398007870 0.054237620 H8 H -0.060281440 0.323759840 -0.058149240 H9 H -0.356796670 0.212637230 -0.016367040 H10 H -0.319548750 0.134742200 0.147950360 #END data_NPL2016_0K_BIVLAT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9438 _cell_length_b 8.3692 _cell_length_c 13.3892 _cell_angle_alpha 90.0 _cell_angle_beta 104.1514 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.314202960 0.884045270 0.325912260 O1 O 0.350464600 1.413666050 0.337541710 O2 O 0.600615840 0.954343070 0.402247970 N1 N 0.305708760 1.080751990 0.324493830 N2 N 0.420715870 0.869573230 0.354452280 C1 C 0.450975320 1.016987090 0.362674430 C2 C 0.385302400 1.137581530 0.345756100 C3 C 0.405979430 1.311572440 0.351859270 C4 C 0.500466660 1.349907700 0.376999430 C5 C 0.565169050 1.231098160 0.393728590 C6 C 0.545012570 1.056275180 0.387807570 C7 C 0.524307460 1.510880680 0.383863810 C8 C 0.610986830 1.554153910 0.406966300 C9 C 0.675021270 1.436569200 0.423525840 C10 C 0.652140180 1.276144910 0.416917820 H1 H 0.473454830 1.599754750 0.370700360 H2 H 0.628840700 1.679337570 0.412123630 H3 H 0.742660500 1.470334010 0.441563300 H4 H 0.700555550 1.182737660 0.429426140 S2 S 0.835626920 0.992128820 0.167589890 O3 O 0.878712400 1.317631380 0.439886270 O4 O 1.113955240 0.926431060 0.328516310 N3 N 0.830628880 1.122926990 0.258324540 N4 N 0.938396220 0.941001190 0.208107630 C11 C 0.970108470 1.024833070 0.292337980 C12 C 0.908535380 1.128558850 0.321095150 C13 C 0.930992310 1.231110360 0.414907820 C14 C 1.022916060 1.218470800 0.475644700 C15 C 1.083760390 1.117265020 0.446844630 C16 C 1.061678540 1.013355010 0.353160610 C17 C 1.048314370 1.311866420 0.564365840 C18 C 1.132776010 1.305529820 0.623975280 C19 C 1.192997780 1.205402140 0.595455330 C20 C 1.168531360 1.111954460 0.507443830 H5 H 1.000425830 1.388521360 0.584822510 H6 H 1.151866100 1.378438090 0.692660980 H7 H 1.258907220 1.200458270 0.641969520 H8 H 1.213988350 1.033317650 0.483723100 #END data_NPL2016_0K_BIVLAT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,1/2+z 3 -x,-y,-z 4 1/2-x,1/2-y,1/2-z _cell_length_a 8.2481 _cell_length_b 11.1767 _cell_length_c 9.381 _cell_angle_alpha 89.6633 _cell_angle_beta 86.5349 _cell_angle_gamma 89.2848 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.149777390 0.156402740 0.107121620 N2 N 0.348808400 0.154361820 -0.105752660 O1 O 0.039379650 0.378006990 0.234707900 O2 O 0.461806740 0.373676940 -0.235549630 C1 C 0.191630930 0.263783390 0.059942140 C2 C 0.132037680 0.376958670 0.129482550 C3 C 0.195963380 0.488810530 0.059417670 C4 C 0.143555410 0.598073960 0.118446210 C5 C 0.198228040 0.705041400 0.058107310 C6 C 0.304933800 0.262608750 -0.061896250 C7 C 0.367616670 0.374549590 -0.131348490 C8 C 0.305279320 0.487691240 -0.062180200 C9 C 0.359428500 0.595892690 -0.121884790 C10 C 0.306333940 0.703942090 -0.062304790 S1 S 0.249889480 0.059181200 0.001974310 H1 H 0.059735360 0.596502220 0.211776620 H2 H 0.156840540 0.789358890 0.104621090 H3 H 0.443334860 0.592654610 -0.215118940 H4 H 0.349001410 0.787408920 -0.109393300 #END data_NPL2016_0K_BNZQUI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 6.945 _cell_length_b 6.8087 _cell_length_c 5.6666 _cell_angle_alpha 90.0 _cell_angle_beta 98.1817 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104898890 0.974710610 0.234554750 C2 C 0.070103050 1.174140630 0.130942250 C3 C 0.040008500 0.813480390 0.113519660 C4 C -0.105063910 1.025214460 -0.234424080 C5 C -0.070082590 0.825988280 -0.130608230 C6 C -0.040102880 1.186380450 -0.113295950 O1 O 0.129128780 1.320832340 0.241146560 O2 O -0.128966260 0.679254240 -0.240913950 H1 H 0.185544350 0.969187030 0.412882130 H2 H 0.063749280 0.666590880 0.185565620 H3 H -0.185706320 1.030679470 -0.412738880 H4 H -0.063865000 1.333254690 -0.185414720 #END data_NPL2016_0K_BNZQUI03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.6534 _cell_length_b 6.8052 _cell_length_c 6.962 _cell_angle_alpha 90.0 _cell_angle_beta 97.9373 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.242097200 0.820340000 0.129068160 O2 O -0.241548310 0.179674600 -0.128902230 C1 C 0.131271790 0.673942870 0.070009930 C2 C 0.234003030 0.474255600 0.104880640 C3 C -0.112652650 0.686987690 -0.040142470 C4 C -0.130761540 0.326116060 -0.069850800 C5 C -0.233916970 0.525793160 -0.104925250 C6 C 0.113144250 0.312890750 0.040286260 H1 H 0.412166790 0.468614940 0.185577950 H2 H -0.184333460 0.834063480 -0.064006450 H3 H -0.412057750 0.531438290 -0.185607720 H4 H 0.184880200 0.165853760 0.064178700 #END data_NPL2016_0K_BOHZOO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.8565 _cell_length_b 4.2309 _cell_length_c 14.0973 _cell_angle_alpha 90.0 _cell_angle_beta 99.1572 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.086057470 0.668229860 0.968999250 S2 S 0.064979360 0.547565980 1.168584420 O1 O 0.188270470 0.052095970 1.142073440 N1 N 0.123754020 0.332870390 1.103459090 N2 N 0.134274830 0.173043580 1.188173830 N3 N 0.164729450 -0.331453040 1.446706210 C1 C 0.178277760 -0.139121500 1.295439870 C2 C 0.155237310 -0.174468840 1.364573750 C3 C 0.198185360 -0.461685860 1.462922770 C4 C 0.223224790 -0.441901820 1.398770960 C5 C 0.213089230 -0.277345700 1.313608550 C6 C 0.168293890 0.037227100 1.203527270 C7 C 0.092891200 0.505865750 1.086845340 C8 C 0.040436420 0.848782400 0.960932730 C9 C 0.029233500 0.982604400 0.860079040 H1 H 0.141250170 0.311201050 1.055151260 H2 H 0.116647410 0.214337000 1.235325090 H3 H 0.127669000 -0.075811280 1.353955490 H4 H 0.205215010 -0.587823570 1.530424710 H5 H 0.249955620 -0.552781880 1.415588870 H6 H 0.231182760 -0.252381190 1.260644840 H7 H 0.021513450 0.666478740 0.977266140 H8 H 0.041984670 1.031847290 1.015708340 H9 H 0.002224020 1.093332550 0.855194150 H10 H 0.027427580 0.797834090 0.805439080 H11 H 0.048546760 1.162327610 0.843427780 #END data_NPL2016_0K_BOHZOO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.0581 _cell_length_b 7.0332 _cell_length_c 8.2074 _cell_angle_alpha 80.5902 _cell_angle_beta 76.7385 _cell_angle_gamma 76.0931 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.788796350 0.637651940 0.624280520 S2 S 1.282352950 0.283623370 0.592518870 O1 O 0.511959310 0.040249630 0.954342950 N1 N 0.822727410 0.315012630 0.829303210 N2 N 0.924192810 0.134661190 0.910928660 N3 N 1.305793700 -0.470160560 1.001021220 C1 C 0.904067080 -0.203192850 1.019625930 C2 C 1.177219180 -0.288948140 0.949167680 C3 C 1.162199890 -0.573582580 1.126530400 C4 C 0.886715270 -0.503721510 1.202735270 C5 C 0.754426550 -0.315688610 1.147099830 C6 C 0.759144360 -0.003626170 0.954915610 C7 C 0.969583440 0.395874610 0.687172140 C8 C 1.071351870 0.748730910 0.492854140 C9 C 0.949355540 0.958716300 0.424758360 H1 H 0.652549700 0.400724600 0.892503740 H2 H 1.134295670 0.095165930 0.888791760 H3 H 1.296885600 -0.210161790 0.844081440 H4 H 1.272121420 -0.719996600 1.167351930 H5 H 0.779625120 -0.595577690 1.302469100 H6 H 0.539390720 -0.254272630 1.198951500 H7 H 1.221154580 0.744863560 0.570495000 H8 H 1.171984150 0.656965020 0.391994440 H9 H 1.115561750 1.023609750 0.342597950 H10 H 0.852080050 1.051644910 0.525823100 H11 H 0.794560430 0.961372760 0.350497390 #END data_NPL2016_0K_BPHENO03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4294 _cell_length_b 7.7701 _cell_length_c 16.456 _cell_angle_alpha 90.0 _cell_angle_beta 111.809 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.375156760 1.170432930 0.974875570 C1 C 0.374041570 1.266395610 0.915911220 C2 C 0.457763650 1.329322970 0.909995780 C3 C 0.534835980 1.238332800 0.955797490 C4 C 0.614719920 1.294102440 0.954878090 C5 C 0.618794400 1.443135420 0.909197290 C6 C 0.542731900 1.535922550 0.864617820 C7 C 0.462400700 1.479099510 0.864666520 C8 C 0.288320200 1.328211860 0.850552880 C9 C 0.222414780 1.375465810 0.880785640 C10 C 0.141544570 1.431575160 0.822353730 C11 C 0.125205060 1.437590950 0.732968890 C12 C 0.190127550 1.388201620 0.702282360 C13 C 0.271797340 1.335448410 0.760908410 H1 H 0.530174400 1.124483250 0.991748490 H2 H 0.673967750 1.222238780 0.989871500 H3 H 0.681239250 1.487072500 0.908733400 H4 H 0.545933020 1.652768550 0.829974210 H5 H 0.403580140 1.552563520 0.830714250 H6 H 0.235609070 1.366683870 0.950205500 H7 H 0.091056490 1.469849320 0.846292980 H8 H 0.061922010 1.480277280 0.687338450 H9 H 0.177245360 1.391086010 0.632753850 H10 H 0.322320840 1.297366410 0.737017730 #END data_NPL2016_0K_BPHENO12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 7.7996 _cell_length_b 10.2976 _cell_length_c 12.1255 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190699200 0.496995590 0.903810510 C2 C 0.221655500 0.365200240 0.919762200 C3 C 0.315555060 0.295325530 0.842188170 C4 C 0.375997130 0.356933080 0.747380550 C5 C 0.342580090 0.487838010 0.730414370 C6 C 0.251557260 0.559536330 0.809110100 C7 C 0.214792020 0.699311150 0.784408140 C8 C 0.196419600 0.794978040 0.876740360 C9 C 0.105852260 0.909727380 0.855498390 C10 C 0.091379120 1.004857480 0.936030640 C11 C 0.170554590 0.987824330 1.038205310 C12 C 0.264353560 0.875480480 1.059187740 C13 C 0.276961880 0.779178510 0.979024670 O1 O 0.201461760 0.735327810 0.689000180 H1 H 0.115970680 0.550501620 0.963749390 H2 H 0.172303560 0.317122650 0.992652000 H3 H 0.340760830 0.192943220 0.855148930 H4 H 0.448264140 0.302502650 0.686631610 H5 H 0.385463340 0.536897130 0.656423260 H6 H 0.048191910 0.921991740 0.774963250 H7 H 0.019403960 1.092689350 0.919273430 H8 H 0.160061850 1.062395700 1.100933230 H9 H 0.328389680 0.862967020 1.137786690 H10 H 0.352432920 0.693085590 0.995167250 #END data_NPL2016_0K_BPROMA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 29.0328 _cell_length_b 29.0328 _cell_length_c 8.0164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430802570 0.312222960 0.528693400 C2 C 0.376748240 0.281166730 0.564252120 C3 C 0.339100500 0.267983580 0.438839380 C4 C 0.356126100 0.285990540 0.277169730 C5 C 0.410103450 0.316950870 0.242102840 C6 C 0.492482610 0.442672060 0.231796380 C7 C 0.563172740 0.382381030 0.599084690 C8 C 0.546311470 0.356069430 0.426291340 C9 C 0.507330780 0.365623990 0.321407550 C10 C 0.527075230 0.425880150 0.328216470 C11 C 0.534661610 0.444451610 0.509000740 C12 C 0.582844050 0.460147160 0.762415990 C13 C 0.610696120 0.377795290 0.660293910 C14 C 0.448567380 0.330881320 0.367280310 N1 N 0.575818440 0.438136500 0.594701700 O1 O 0.514315550 0.355757060 0.149470250 H1 H 0.458936650 0.321500670 0.628847330 H2 H 0.364222910 0.267191510 0.690609720 H3 H 0.297059760 0.243826460 0.466467300 H4 H 0.327325580 0.275925840 0.177744170 H5 H 0.423010510 0.330596430 0.116114400 H6 H 0.500469420 0.318026580 0.138553640 H7 H 0.452972940 0.426326550 0.287154040 H8 H 0.511211470 0.486022120 0.231108640 H9 H 0.487709730 0.429166200 0.102716720 H10 H 0.530436360 0.360301480 0.688598600 H11 H 0.582131350 0.371368940 0.349491050 H12 H 0.530616880 0.313276710 0.441068500 H13 H 0.566534390 0.444731790 0.270526350 H14 H 0.496154640 0.423546310 0.575552760 H15 H 0.547175580 0.486763590 0.511251630 H16 H 0.547568210 0.436829970 0.842295490 H17 H 0.617108210 0.461625980 0.823561660 H18 H 0.590118890 0.500796130 0.755013170 H19 H 0.646093080 0.404607520 0.588352050 H20 H 0.619149890 0.387920940 0.792072980 H21 H 0.602798250 0.337094920 0.644500220 #END data_NPL2016_0K_BPROMA10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.1428 _cell_length_b 7.686 _cell_length_c 12.7376 _cell_angle_alpha 90.0 _cell_angle_beta 90.9686 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353327730 0.395513460 0.575922470 C2 C 0.359120450 0.462014340 0.677707700 C3 C 0.278604380 0.556583440 0.718025910 C4 C 0.192717040 0.585959520 0.654906090 C5 C 0.187237560 0.519470560 0.553518820 C6 C 0.080354030 0.206458730 0.442415030 C7 C 0.405406000 0.124598140 0.379139880 C8 C 0.355560460 0.298535960 0.347757720 C9 C 0.255484760 0.348206500 0.401196210 C10 C 0.184748780 0.186464450 0.393084090 C11 C 0.240066310 0.024872420 0.433968070 C12 C 0.371576330 -0.183294920 0.406396000 C13 C 0.496802110 0.092860620 0.308875660 C14 C 0.267042550 0.421094480 0.512342560 N1 N 0.330020920 -0.016376530 0.372283960 O1 O 0.209268730 0.488857720 0.342568310 H1 H 0.418039280 0.325032270 0.546875370 H2 H 0.427244970 0.440001370 0.725026960 H3 H 0.282974160 0.608271650 0.797144280 H4 H 0.129878910 0.661970550 0.684443360 H5 H 0.121600550 0.547504060 0.504266710 H6 H 0.203246620 0.453817000 0.270159430 H7 H 0.085801400 0.213442670 0.527957940 H8 H 0.032472410 0.094932210 0.421537710 H9 H 0.042302730 0.323786120 0.413855130 H10 H 0.434564580 0.132448700 0.460719190 H11 H 0.338241350 0.290401400 0.263401330 H12 H 0.410439150 0.404167350 0.358360510 H13 H 0.173226030 0.165787840 0.308410310 H14 H 0.259946630 0.042380500 0.518103170 H15 H 0.188431320 -0.086429640 0.428847760 H16 H 0.399821110 -0.180842080 0.488692430 H17 H 0.433620680 -0.224019840 0.356361310 H18 H 0.312100180 -0.282179630 0.400391360 H19 H 0.471626220 0.078180400 0.227089210 H20 H 0.540131800 -0.022349340 0.331876770 H21 H 0.548403200 0.204165260 0.313765620 #END data_NPL2016_0K_BUVKEJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.6214 _cell_length_b 10.9874 _cell_length_c 7.9702 _cell_angle_alpha 90.0 _cell_angle_beta 96.0357 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.306682140 0.774284250 0.140226440 N2 N 0.139333430 0.897881290 -0.131414140 O1 O -0.172150130 0.727619270 -0.719991040 O2 O -0.035146370 0.563381090 -0.583655800 O3 O 0.262773290 1.075922730 -0.018716940 O4 O 0.221897840 0.592007160 0.018927320 O5 O 0.615094280 0.945139370 0.734642200 O6 O 0.554498840 1.112386280 0.574952820 C1 C -0.087018610 0.668200820 -0.581537190 C2 C -0.074434190 0.749164160 -0.427255020 C3 C 0.089153650 0.707071610 -0.290043780 C4 C 0.076632790 0.770733530 -0.120771300 C5 C 0.223209380 0.968794170 -0.002692510 C6 C 0.258867450 0.902359320 0.166513050 C7 C 0.208267030 0.702338430 0.019018210 C8 C 0.422422560 0.963341030 0.286612240 C9 C 0.426030960 0.917968640 0.468287650 C10 C 0.538057790 1.004350750 0.593500550 H1 H 0.382491680 0.728386970 0.237153930 H2 H 0.099548540 0.942696600 -0.240585550 H3 H -0.196022890 0.668810680 -0.810432100 H4 H 0.672787840 1.005006030 0.815081920 H5 H -0.224575130 0.745416430 -0.380915310 H6 H -0.054038390 0.843019610 -0.467807730 H7 H 0.073450630 0.609594850 -0.270168790 H8 H 0.240478260 0.721792970 -0.329484500 H9 H -0.080385950 0.764978660 -0.087684830 H10 H 0.113972880 0.909452130 0.222662870 H11 H 0.393035960 1.060923170 0.282971770 H12 H 0.570429150 0.950030800 0.240069000 H13 H 0.270846860 0.911896160 0.504262650 H14 H 0.492365190 0.827358210 0.487626360 #END data_NPL2016_0K_BUVKEJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.2287 _cell_length_b 6.638 _cell_length_c 6.1756 _cell_angle_alpha 90.1763 _cell_angle_beta 101.6475 _cell_angle_gamma 90.5917 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.539154000 0.133901150 0.216208440 N2 N 0.460643390 0.145293480 -0.219555530 O1 O 0.895949160 0.166501940 0.632121110 O2 O 0.908435800 0.102547380 0.281504880 O3 O 0.392193560 0.106532750 0.304122990 O4 O 0.103719930 0.164818920 -0.630471600 O5 O 0.091753580 0.098336450 -0.280338710 O6 O 0.606674570 0.097123660 -0.305287020 C1 C 0.861192630 0.156070380 0.411749660 C2 C 0.757817800 0.222584750 0.353813010 C3 C 0.703075090 0.119496530 0.143536840 C4 C 0.601721980 0.198980280 0.068399720 C5 C 0.441818490 0.142069460 0.169708120 C6 C 0.138937840 0.153724660 -0.410478170 C7 C 0.242647690 0.222945020 -0.352874460 C8 C 0.297234860 0.122726000 -0.142947870 C9 C 0.399012260 0.205949320 -0.068385290 C10 C 0.558068750 0.138302390 -0.170799000 H1 H 0.569733280 0.103403440 0.374764820 H2 H 0.963100520 0.130533830 0.659704230 H3 H 0.759303700 0.386236290 0.330579300 H4 H 0.725177320 0.196904660 0.497192320 H5 H 0.741473180 0.142313210 0.009660060 H6 H 0.699419040 -0.043394900 0.167556550 H7 H 0.605864690 0.365037790 0.067059850 H8 H 0.429554810 0.115559660 -0.378507390 H9 H 0.036108490 0.129635380 -0.657631780 H10 H 0.241852600 0.386755630 -0.329677880 H11 H 0.274942110 0.197084700 -0.496617580 H12 H 0.259189730 0.145234150 -0.008624340 H13 H 0.300537200 -0.040130040 -0.167428720 H14 H 0.395442070 0.371702310 -0.062728940 #END data_NPL2016_0K_BZDMAZ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 13.6093 _cell_length_b 6.6681 _cell_length_c 7.0935 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.299908490 0.162844460 0.778556850 N2 N 0.248448400 -0.075146760 0.578269920 C1 C 0.361443870 -0.002958750 0.792029150 C2 C 0.379179240 -0.337887070 0.649820220 C3 C 0.460818640 -0.365853930 0.764448900 C4 C 0.330462760 -0.154886570 0.666043070 C5 C 0.443624970 -0.034758250 0.906280290 C6 C 0.235120730 0.114614930 0.650689530 C7 C 0.492527520 -0.216631290 0.890839020 H1 H 0.354980640 -0.453408310 0.552921350 H2 H 0.211503760 -0.138139180 0.470541770 H3 H 0.467541810 0.080795380 1.003205020 H4 H 0.500972920 -0.505913760 0.756440600 H5 H 0.556527020 -0.245067030 0.977674360 H6 H 0.175667060 0.209463650 0.603450040 #END data_NPL2016_0K_BZDMAZ03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 +x,1/2-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 9.7173 _cell_length_b 17.1322 _cell_length_c 7.3819 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.856612130 0.473951840 0.205133500 N2 N 1.084518420 0.472222880 0.252770740 C1 C 0.968874290 0.508016190 0.287267310 C2 C 1.131001790 0.352802650 0.061619340 C3 C 1.067777950 0.297216530 -0.046849700 C4 C 0.924862000 0.298270440 -0.077522340 C5 C 0.840818970 0.354886890 -0.000617260 C6 C 0.905026920 0.410518330 0.108129740 C7 C 1.048591730 0.410401820 0.140358000 H1 H 0.758992730 0.493436030 0.210607730 H2 H 0.958105620 0.559305800 0.371219430 H3 H 1.240888800 0.352419250 0.085909890 H4 H 1.129310710 0.251922250 -0.109565110 H5 H 0.879286460 0.253859630 -0.163101250 H6 H 0.730806770 0.355409400 -0.024581180 #END data_NPL2016_0K_BZTRAZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.8239 _cell_length_b 24.7251 _cell_length_c 4.0887 _cell_angle_alpha 90.0 _cell_angle_beta 96.776 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943084130 0.288763910 0.249438050 C2 C 0.844260490 0.316178580 0.297085450 C3 C 0.825730340 0.370544340 0.198153250 C4 C 0.905914480 0.399019860 0.047552640 C5 C 1.006468560 0.371985110 -0.003044340 C6 C 1.024126160 0.317875810 0.098221900 N1 N 1.100098020 0.389177630 -0.146825790 N2 N 1.172089420 0.350043950 -0.140406270 N3 N 1.128758630 0.306412240 0.006721460 H1 H 0.956506320 0.247102000 0.325887700 H2 H 0.778959140 0.295370180 0.413509050 H3 H 0.746800290 0.390009040 0.241547360 H4 H 0.892722220 0.440609260 -0.030335760 H5 H 1.174664510 0.272044360 0.031109190 C7 C 0.604115850 0.230065150 0.772941700 C8 C 0.648733160 0.188753930 0.598925360 C9 C 0.583377690 0.143186450 0.485290660 C10 C 0.470891120 0.137860370 0.541586000 C11 C 0.424129210 0.179262060 0.716933050 C12 C 0.490691120 0.224094440 0.832979010 N4 N 0.315499850 0.185994740 0.802521520 N5 N 0.311297210 0.230985150 0.959022500 N6 N 0.415980320 0.254761910 0.983103030 H6 H 0.654780790 0.264879000 0.858357370 H7 H 0.736340460 0.191445020 0.547074630 H8 H 0.622645390 0.112080820 0.350103770 H9 H 0.419572600 0.103413980 0.453592610 H10 H 0.428349790 0.290790790 1.096523130 C13 C 0.964001100 0.117200120 0.830542920 C14 C 0.861186300 0.090023720 0.816851700 C15 C 0.844039100 0.039011300 0.662994190 C16 C 0.929709140 0.013761680 0.517584310 C17 C 1.034382640 0.040610400 0.528715580 C18 C 1.050512050 0.091341270 0.684059380 N7 N 1.133892390 0.026149000 0.405590850 N8 N 1.207996490 0.063834300 0.473730190 N9 N 1.160279590 0.103774940 0.642436070 H11 H 0.976325670 0.156286440 0.948782470 H12 H 0.791575000 0.108381510 0.927091080 H13 H 0.761808980 0.019575950 0.659487040 H14 H 0.917690540 -0.025229680 0.398208840 H15 H 1.207248490 0.136568660 0.714365390 C19 C 0.383163710 0.464872510 0.871280210 C20 C 0.461563410 0.504655990 0.975997130 C21 C 0.575819930 0.502351850 0.906999360 C22 C 0.614827640 0.460010880 0.729941590 C23 C 0.536807180 0.419353480 0.621637120 C24 C 0.423286980 0.422009490 0.693482030 N10 N 0.549762200 0.373089560 0.440662740 N11 N 0.453866850 0.347887430 0.397863560 N12 N 0.375970570 0.376381160 0.548291320 H16 H 0.295785570 0.467010110 0.925147040 H17 H 0.434642240 0.538678330 1.114913600 H18 H 0.633483700 0.534623000 0.995022100 H19 H 0.701994020 0.457817200 0.674566900 H20 H 0.295253790 0.363006310 0.540678230 #END data_NPL2016_0K_BZTRAZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.2837 _cell_length_b 17.5444 _cell_length_c 20.4583 _cell_angle_alpha 72.9126 _cell_angle_beta 87.897 _cell_angle_gamma 85.0519 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.350188590 0.338750480 0.155381050 N2 N 0.244623850 0.317449300 0.221494830 N3 N 0.334497370 0.366940470 0.251194700 C1 C 0.647099360 0.488501770 0.211755740 C2 C 0.798446940 0.534699810 0.154897220 C3 C 0.807079550 0.516472950 0.091966110 C4 C 0.665912600 0.451739630 0.084002700 C5 C 0.514297930 0.405011180 0.141809450 C6 C 0.502650700 0.422752900 0.204735010 H1 H 0.299432170 0.306171530 0.124589630 H2 H 0.637947380 0.501911380 0.260195670 H3 H 0.912871350 0.586100000 0.158246120 H4 H 0.927721980 0.554437880 0.048677760 H5 H 0.673615290 0.438240660 0.035587830 N4 N 0.187256070 0.310692200 0.390953960 N5 N -0.004357180 0.331389900 0.438671020 N6 N 0.021272080 0.274667390 0.495307490 C7 C 0.341817870 0.141512630 0.531567470 C8 C 0.559751420 0.093511730 0.507011350 C9 C 0.669586140 0.117329890 0.438578680 C10 C 0.565253940 0.189475200 0.392753870 C11 C 0.343948430 0.237661630 0.417846800 C12 C 0.233326250 0.214763240 0.486004320 H6 H 0.200090340 0.347858480 0.343087690 H7 H 0.256269350 0.124057990 0.583882180 H8 H 0.649519840 0.036405110 0.540658090 H9 H 0.840873900 0.077856350 0.421575500 H10 H 0.650810920 0.207233940 0.340423560 N7 N 0.623661840 0.270661710 0.607865290 N8 N 0.616379310 0.203361280 0.662073120 N9 N 0.422183000 0.217813050 0.707284380 C13 C 0.076386030 0.339912010 0.713403770 C14 C -0.005410000 0.418393680 0.676658980 C15 C 0.127087200 0.453065750 0.611476870 C16 C 0.344282570 0.410567370 0.581144800 C17 C 0.425888700 0.331152560 0.618557500 C18 C 0.295825410 0.295896450 0.683596430 H11 H 0.764387350 0.270158700 0.567448540 H12 H -0.023120820 0.312639120 0.763373360 H13 H -0.174348700 0.454431040 0.697959040 H14 H 0.056248010 0.514807460 0.584514200 H15 H 0.444596320 0.437625980 0.531188540 N10 N 0.297529060 0.052712270 0.789848090 N11 N 0.463501580 0.008346680 0.845744540 N12 N 0.429781910 -0.066161840 0.854312500 C19 C 0.130365350 -0.140007340 0.791020980 C20 C -0.064486680 -0.127281340 0.735802090 C21 C -0.152426790 -0.049289530 0.693736780 C22 C -0.048434420 0.018049160 0.705444580 C23 C 0.149685530 0.004762580 0.761242760 C24 C 0.238055560 -0.072634060 0.803738450 H16 H 0.297542780 0.112741930 0.775779100 H17 H 0.198900710 -0.199386750 0.823745220 H18 H -0.152854360 -0.177849450 0.724287430 H19 H -0.306169150 -0.042107020 0.651087610 H20 H -0.117160610 0.077578470 0.672970750 N13 N 0.218151470 0.185570620 0.051106260 N14 N 0.164870850 0.260925190 0.057143550 N15 N -0.018669690 0.302310190 0.008872810 C25 C -0.278313340 0.271389290 -0.088444400 C26 C -0.304646320 0.210343570 -0.117465710 C27 C -0.148191570 0.133811670 -0.089877080 C28 C 0.038252170 0.115967890 -0.032650240 C29 C 0.063321260 0.177929380 -0.003413980 C30 C -0.090621540 0.254551660 -0.030520260 H21 H 0.357958450 0.144260090 0.084464390 H22 H -0.396443080 0.330288950 -0.109123160 H23 H -0.447556040 0.220981930 -0.162337690 H24 H -0.175173140 0.087791530 -0.114360990 H25 H 0.157247570 0.057161750 -0.011874460 #END data_NPL2016_0K_BZTZAD # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1009 _cell_length_b 7.7736 _cell_length_c 11.5266 _cell_angle_alpha 90.0 _cell_angle_beta 116.2137 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.094565390 0.305925410 0.982784500 N2 N 0.217352250 0.232510090 1.069391890 N3 N 0.208041210 0.134605200 1.159644190 C1 C -0.017103330 0.066697510 1.190561850 C2 C -0.166169840 0.098303900 1.136340740 C3 C -0.237606020 0.204069640 1.024612170 C4 C -0.161333480 0.280997380 0.965175280 C5 C -0.007682890 0.251619760 1.019966310 C6 C 0.063545190 0.144280090 1.130980550 C7 C 0.356497220 0.258920270 1.065144070 C8 C 0.457141130 0.379901760 1.171432500 O1 O 0.579639240 0.409986050 1.155302480 O2 O 0.433602550 0.440084570 1.255993290 H1 H 0.037431540 -0.013959630 1.275066570 H2 H -0.232400080 0.041420580 1.178932550 H3 H -0.355674240 0.223465710 0.986019980 H4 H -0.215225920 0.361262220 0.880347730 H5 H 0.412228100 0.135453420 1.076474240 H6 H 0.333609640 0.312418160 0.970919290 H7 H 0.645693370 0.481812800 1.225725780 #END data_NPL2016_0K_BZTZAD01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7084 _cell_length_b 8.2443 _cell_length_c 17.3718 _cell_angle_alpha 90.0 _cell_angle_beta 94.5292 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053681550 0.805846430 0.986862280 C2 C 0.028217830 0.855222280 0.911951650 C3 C 0.095649540 0.973110740 0.876070820 C4 C 0.189842410 1.044157180 0.914403230 C5 C 0.217368070 0.995771940 0.991604030 C6 C 0.150058580 0.877434710 1.027448610 C7 C 0.355596730 0.973394110 1.175976300 C8 C 0.303695670 1.096413050 1.228540240 N1 N 0.303559380 1.042053550 1.043020230 N2 N 0.285401190 0.953238780 1.104636640 N3 N 0.196200530 0.853552610 1.100183440 O1 O 0.374503140 1.115675910 1.293047790 O2 O 0.214630560 1.166072610 1.215538640 H1 H 0.002714810 0.716387930 1.014256460 H2 H -0.045162750 0.803692830 0.878683950 H3 H 0.071183050 1.006952680 0.816778970 H4 H 0.241168210 1.133725400 0.887375220 H5 H 0.440135320 1.014344420 1.162460530 H6 H 0.363495610 0.856742200 1.205427720 H7 H 0.340120040 1.193178880 1.326155760 #END data_NPL2016_0K_CABTUV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.5641 _cell_length_b 4.9036 _cell_length_c 17.1737 _cell_angle_alpha 90.0 _cell_angle_beta 93.9131 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959277690 0.247962450 0.410505240 C2 C 1.044404470 0.424897970 0.475434280 C3 C 1.245108370 0.408698670 0.474819500 C4 C 1.275216930 0.199311090 0.412565050 C5 C 1.435046220 0.095224210 0.390077820 C6 C 1.433103710 -0.104116170 0.332133000 C7 C 1.272642770 -0.198877970 0.297326090 C8 C 1.112482810 -0.094258950 0.319823670 C9 C 1.114543110 0.106020490 0.377234730 C10 C 1.041546660 0.754083200 0.588887500 C11 C 0.956597410 0.572506660 0.525007210 C12 C 0.755847110 0.591328690 0.524815130 C13 C 0.725502260 0.801358120 0.586857870 C14 C 0.565497750 0.904337680 0.609494710 C15 C 0.567114090 1.102894740 0.667644590 C16 C 0.727423600 1.197687400 0.702601430 C17 C 0.887754270 1.094512070 0.679869610 C18 C 0.886059900 0.896462330 0.621831900 H1 H 0.864176570 0.102774040 0.432398990 H2 H 0.884877350 0.371402120 0.366094370 H3 H 1.302815780 0.607169420 0.461229540 H4 H 1.306876430 0.347975720 0.531817380 H5 H 1.559951680 0.167043090 0.417448520 H6 H 1.556870630 -0.186877100 0.314221700 H7 H 1.272617710 -0.354999970 0.252638200 H8 H 0.987908430 -0.168311210 0.292688880 H9 H 1.135499570 0.898780690 0.565875790 H10 H 1.117225530 0.634640940 0.633818690 H11 H 0.696481720 0.393854350 0.538126950 H12 H 0.695808840 0.652827070 0.467557330 H13 H 0.440691720 0.831625240 0.582247630 H14 H 0.443207720 1.184552900 0.685738740 H15 H 0.727175220 1.352451120 0.747665390 H16 H 1.012201410 1.168417000 0.707168000 #END data_NPL2016_0K_CABTUV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.4178 _cell_length_b 6.1724 _cell_length_c 15.7653 _cell_angle_alpha 90.0 _cell_angle_beta 93.4218 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189141690 0.881531350 0.913676100 C2 C 0.209219320 0.696902160 0.970933380 C3 C 0.022850620 0.593361630 0.974669430 C4 C -0.139251240 0.705597750 0.915832530 C5 C -0.019029260 0.890345550 0.879519910 C6 C -0.082254150 1.051198210 0.822521490 C7 C 0.063803880 1.205304540 0.799290680 C8 C 0.269765180 1.196953740 0.832950240 C9 C 0.334497460 1.035137130 0.890362800 C10 C -0.020926530 0.405534730 1.024416450 C11 C -0.206916600 0.301000150 1.027634400 C12 C -0.187495080 0.117965930 1.085697270 C13 C 0.020577900 0.109351300 1.119975600 C14 C 0.141284610 0.292921060 1.083082900 C15 C 0.083288020 -0.050290050 1.177590970 C16 C -0.063211060 -0.203322290 1.201350850 C17 C -0.269062220 -0.195205520 1.167552460 C18 C -0.333234160 -0.034714110 1.109463190 H1 H 0.352771620 0.651426780 1.005951950 H2 H -0.271835680 0.762751660 0.950361930 H3 H -0.202257690 0.595289420 0.866251200 H4 H -0.242088260 1.058655180 0.796100370 H5 H 0.016589940 1.332369040 0.754750990 H6 H 0.380605790 1.317785110 0.814170390 H7 H 0.494702220 1.029188520 0.916319090 H8 H -0.350227830 0.345907280 0.992318160 H9 H 0.206022040 0.403141640 1.132349720 H10 H 0.272717380 0.234424070 1.048170110 H11 H 0.243041400 -0.057573230 1.204115660 H12 H -0.016433310 -0.329346510 1.246417880 H13 H -0.380246510 -0.315203560 1.186743760 H14 H -0.493322720 -0.029022460 1.083361240 #END data_NPL2016_0K_CACBAK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.0461 _cell_length_b 9.5777 _cell_length_c 23.1158 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.163087700 0.416848500 0.025599520 O2 O 0.177537930 0.258817600 0.112805670 C1 C 0.359436020 0.424905690 -0.041787310 C2 C 0.330999100 0.564115390 -0.133218310 C3 C 0.372155310 0.278013950 0.046199620 C4 C 0.247626450 0.669561450 -0.159978500 C5 C 0.288469350 0.517887780 -0.075464300 C6 C 0.297519220 0.372540170 0.011883370 C7 C 0.303892080 0.222265810 0.097291850 C8 C 0.283272660 0.717564360 -0.214980930 C9 C 0.403283570 0.660863260 -0.244468900 C10 C 0.451592250 0.507828940 -0.163661390 C11 C 0.388052740 0.119273240 0.134255640 C12 C 0.487131950 0.555699920 -0.218552950 H1 H 0.184645840 0.559029270 -0.059201890 H2 H 0.580215290 0.510783780 -0.241465290 H3 H 0.431262680 0.697782910 -0.287404490 H4 H 0.516975320 0.425220790 -0.144449540 H5 H 0.481404930 0.244159320 0.033552530 H6 H 0.217423440 0.799031100 -0.234834720 H7 H 0.464928340 0.380607440 -0.054275550 H8 H 0.154073960 0.713702970 -0.137048630 H9 H 0.138381860 0.368764970 0.063109580 H10 H 0.315637790 0.032127330 0.145364440 H11 H 0.487597300 0.080271920 0.113110960 H12 H 0.419428730 0.170644450 0.174700440 #END data_NPL2016_0K_CACBAK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7594 _cell_length_b 5.8604 _cell_length_c 25.3267 _cell_angle_alpha 90.0 _cell_angle_beta 100.3195 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.361929620 0.868313680 0.982407930 O2 O 0.360243450 0.699372310 1.074471070 C1 C 0.380430620 1.267856290 0.968572340 C2 C 0.372048190 1.061425480 1.003230710 C3 C 0.375000420 1.094912010 1.059775360 C4 C 0.369822340 0.911514760 1.093181090 C5 C 0.375513730 0.938842240 1.150607680 C6 C 0.362959200 0.763934410 1.183135020 C7 C 0.373472480 0.769672300 1.241462510 C8 C 0.412668700 0.957702530 1.272625310 C9 C 0.421351470 0.954120960 1.328034500 C10 C 0.391414390 0.762707470 1.353750230 C11 C 0.353003050 0.574415290 1.323517150 C12 C 0.344442180 0.577859580 1.268000800 H1 H 0.356140410 0.713902630 1.034648280 H2 H 0.385426410 1.212960490 0.928078000 H3 H 0.445139860 1.370060630 0.985260730 H4 H 0.315378810 1.376747490 0.967145700 H5 H 0.383205360 1.264765780 1.076637680 H6 H 0.390818980 1.110165440 1.165955930 H7 H 0.344969600 0.599062910 1.164373100 H8 H 0.437564080 1.106275150 1.253369400 H9 H 0.452045140 1.100354400 1.351446910 H10 H 0.398529770 0.760394760 1.397055780 H11 H 0.329940680 0.424792510 1.343185260 H12 H 0.314730770 0.430932230 1.244487820 O3 O 0.155909930 0.379003120 0.011976470 O4 O 0.156491190 0.200557950 0.102776740 C13 C 0.108859820 0.764394440 -0.008043230 C14 C 0.128806670 0.562860970 0.029552490 C15 C 0.116013670 0.587173530 0.084294310 C16 C 0.130843730 0.403557720 0.118925470 C17 C 0.117759780 0.421465870 0.174341710 C18 C 0.135940720 0.246935690 0.209238650 C19 C 0.128809180 0.249166260 0.265996610 C20 C 0.089703270 0.433674330 0.290843290 C21 C 0.085212450 0.427258980 0.345093220 C22 C 0.119433330 0.236519030 0.375909490 C23 C 0.157880740 0.051755980 0.351880970 C24 C 0.162207450 0.057994030 0.297486180 H13 H 0.164918530 0.222544690 0.064435050 H14 H 0.176249030 0.805868890 -0.023236780 H15 H 0.083974170 0.914731240 0.011127840 H16 H 0.052974460 0.716219050 -0.042551040 H17 H 0.094059410 0.749294790 0.098731700 H18 H 0.094676800 0.587267470 0.186447330 H19 H 0.160587260 0.087841300 0.194072280 H20 H 0.062145050 0.582396520 0.267480230 H21 H 0.054707490 0.570967520 0.363564600 H22 H 0.115760820 0.232157690 0.418280530 H23 H 0.184329940 -0.097272900 0.375472780 H24 H 0.192059270 -0.086118060 0.278787960 #END data_NPL2016_0K_CACDAM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.6323 _cell_length_b 10.2603 _cell_length_c 8.3293 _cell_angle_alpha 112.2713 _cell_angle_beta 113.78 _cell_angle_gamma 65.5762 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.015390810 0.522366320 0.298724790 O2 O 0.199929550 0.434016450 0.533185880 O3 O 0.497131830 0.313632200 0.533657990 O4 O 0.714677790 0.246486610 0.370697590 C1 C 0.283384360 0.422511460 0.293878960 C2 C 0.443516190 0.351097110 0.375278580 C3 C 0.560240770 0.315698820 0.291828070 C4 C 0.516193550 0.350015670 0.129055760 C5 C 0.356372460 0.420254400 0.047282570 C6 C 0.240673380 0.456402220 0.128207120 C7 C 0.166617640 0.458863880 0.386988450 H1 H -0.053060230 0.538434640 0.367705750 H2 H 0.405372040 0.349619510 0.580325390 H3 H 0.722958720 0.237888170 0.486033830 H4 H 0.608262130 0.321321220 0.067449510 H5 H 0.324091160 0.446230570 -0.080030690 H6 H 0.116988800 0.510926170 0.066861200 O5 O 0.149133350 0.108169950 0.685555670 O6 O -0.093589660 0.196653150 0.722931930 O7 O -0.120244480 0.231660310 1.037588390 O8 O 0.020348080 0.180729970 1.366331030 C8 C 0.130124710 0.108865620 0.960105660 C9 C 0.037821250 0.158979920 1.078614820 C10 C 0.109285820 0.130194880 1.251059710 C11 C 0.270674290 0.055504700 1.304146230 C12 C 0.363114690 0.007446400 1.186952670 C13 C 0.294243050 0.033888620 1.016711180 C14 C 0.050605920 0.141178260 0.782004820 H7 H 0.085096890 0.137203180 0.573366310 H8 H -0.156843660 0.234037800 0.909941610 H9 H -0.090934880 0.210982430 1.298585730 H10 H 0.322801010 0.035302730 1.437834370 H11 H 0.489158510 -0.050742270 1.230755690 H12 H 0.364050510 -0.002640360 0.924781800 #END data_NPL2016_0K_CACDAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.2659 _cell_length_b 5.6163 _cell_length_c 22.6222 _cell_angle_alpha 90.0 _cell_angle_beta 106.4211 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.952998060 0.201993130 0.064782500 O2 O 0.790920600 -0.149404350 0.024826010 O3 O 0.443080380 -0.369240710 0.067447490 O4 O 0.190571600 -0.395101730 0.154075230 C1 C 0.661192070 0.000934510 0.110313000 C2 C 0.392611980 -0.035360260 0.200134210 C3 C 0.695164710 0.176442460 0.156320870 C4 C 0.492089070 -0.192986750 0.109882310 C5 C 0.355525300 -0.208703560 0.154970640 C6 C 0.803147450 0.007252290 0.063276100 C7 C 0.561594310 0.157679890 0.200618010 H1 H 0.287133710 -0.052869510 0.234647660 H2 H 0.587707290 0.291908570 0.236185180 H3 H 0.826896180 0.323950550 0.156260360 H4 H 0.565147410 -0.345765190 0.042122470 H5 H 0.205364860 -0.504836160 0.122315070 H6 H 1.035921870 0.186106830 0.031861610 #END data_NPL2016_0K_CARBTC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3602 _cell_length_b 5.9998 _cell_length_c 9.4759 _cell_angle_alpha 90.0 _cell_angle_beta 103.9684 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.407651910 0.060819140 0.305277560 Cl2 Cl 0.099960530 -0.074381080 0.202331660 Cl3 Cl 0.198954350 0.350930970 0.109278480 Cl4 Cl 0.292761100 -0.067209340 0.001369900 C1 C 0.249832510 0.067500540 0.154591920 #END data_NPL2016_0K_CARBTC07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.323 _cell_length_b 11.2996 _cell_length_c 19.8568 _cell_angle_alpha 90.0 _cell_angle_beta 112.3966 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.339603130 0.791907660 0.797186250 Cl2 Cl 0.264407610 0.762850840 0.895645100 Cl3 Cl 0.418671440 0.732128040 0.950120230 Cl4 Cl 0.325107020 0.556739370 0.851329220 C1 C 0.336935830 0.710804670 0.873531920 Cl5 Cl 0.459738850 0.843383240 0.642720310 Cl6 Cl 0.386973770 1.016614880 0.699277650 Cl7 Cl 0.305532080 0.830053440 0.600493150 Cl8 Cl 0.367749640 1.022193480 0.545805160 C2 C 0.379978080 0.927971990 0.622171490 Cl9 Cl 0.207265980 0.597402240 0.645156730 Cl10 Cl 0.129788770 0.765908830 0.699209280 Cl11 Cl 0.052545460 0.580626210 0.596782840 Cl12 Cl 0.116649860 0.776911430 0.547579270 C3 C 0.126548590 0.680160330 0.622235360 Cl13 Cl 0.098850200 1.038590150 0.801048600 Cl14 Cl 0.172445450 0.982221020 0.955393860 Cl15 Cl 0.018844980 1.022551640 0.895745430 Cl16 Cl 0.077146310 0.808584550 0.856755450 C4 C 0.091816160 0.962913250 0.877211680 #END data_NPL2016_0K_CARWID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.596 _cell_length_b 5.0747 _cell_length_c 16.7772 _cell_angle_alpha 90.0 _cell_angle_beta 102.3897 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.988093550 0.715947910 0.575128290 O2 O 0.534795080 0.441973540 0.397660040 N1 N 0.849060280 0.527360810 0.496249050 N2 N 0.684151660 0.651768090 0.497801510 C1 C 0.896769360 0.707829450 0.555290620 C2 C 0.825718200 0.874347700 0.586671240 C3 C 0.860907260 1.066172800 0.645832640 C4 C 0.793218800 1.223497800 0.674832220 C5 C 0.689438990 1.189895060 0.644719900 C6 C 0.653684870 1.000995650 0.586253980 C7 C 0.721499240 0.839597910 0.556168510 C8 C 0.746756570 0.501587540 0.469201950 C9 C 0.707673120 0.301555580 0.407441340 C10 C 0.602213150 0.283292640 0.374979770 C11 C 0.565876480 0.092274800 0.315462120 C12 C 0.630881760 -0.079123360 0.288766270 C13 C 0.734668570 -0.065602260 0.320791680 C14 C 0.771503360 0.122274200 0.379159200 H1 H 0.573100370 0.556810480 0.441825290 H2 H 0.895875310 0.415869240 0.471109040 H3 H 0.941478480 1.086472670 0.667579620 H4 H 0.820065630 1.372207920 0.720634290 H5 H 0.636539840 1.313378660 0.667537550 H6 H 0.573739340 0.973523220 0.562719980 H7 H 0.485336860 0.084621790 0.291724640 H8 H 0.601019770 -0.225453670 0.242884460 H9 H 0.785675250 -0.200973310 0.300421440 H10 H 0.852004570 0.126020170 0.403682680 #END data_NPL2016_0K_CARWID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4382 _cell_length_b 4.893 _cell_length_c 17.0647 _cell_angle_alpha 90.0 _cell_angle_beta 117.6046 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.003665660 0.265410300 0.439643170 O2 O -0.227465190 0.119530130 0.317615770 N1 N -0.070314680 0.138632600 0.430939270 N2 N -0.146197260 0.337920110 0.335517820 C1 C -0.040901730 0.300168300 0.405827400 C2 C -0.069768120 0.499332330 0.337072150 C3 C -0.046190890 0.675847420 0.303897220 C4 C -0.073832230 0.861351450 0.238252470 C5 C -0.125472000 0.871450970 0.205146250 C6 C -0.149227630 0.698131230 0.237366330 C7 C -0.121668880 0.508569130 0.304096400 C8 C -0.120815820 0.160213240 0.397332920 C9 C -0.146440410 -0.024463230 0.430333730 C10 C -0.199090900 -0.040690740 0.385783230 C11 C -0.223027070 -0.229914440 0.414825290 C12 C -0.196169850 -0.396029500 0.486881690 C13 C -0.144412570 -0.378094550 0.532581100 C14 C -0.120341350 -0.194995470 0.503977300 H1 H -0.051707180 -0.009667040 0.475071720 H2 H -0.006307550 0.661825940 0.330937330 H3 H -0.055754030 0.998538350 0.212402690 H4 H -0.147057230 1.016965210 0.153707230 H5 H -0.189042470 0.704867210 0.212360440 H6 H -0.204771210 0.241844620 0.306595870 H7 H -0.263099910 -0.238549250 0.379165250 H8 H -0.215485450 -0.539698570 0.508398110 H9 H -0.123382210 -0.505389400 0.589779890 H10 H -0.080322890 -0.181261360 0.541189030 #END data_NPL2016_0K_CASHOT02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.6343 _cell_length_b 5.369 _cell_length_c 13.4715 _cell_angle_alpha 90.0 _cell_angle_beta 96.8253 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.741231310 0.462940910 0.344455030 S2 S 0.949217360 0.257064810 0.385822970 N1 N 0.875751430 0.660101940 0.469379560 C1 C 0.864337640 0.464579100 0.405789170 C2 C 0.786919260 0.784255550 0.494520490 C3 C 0.712193420 0.762917620 0.400753070 H1 H 0.939462830 0.672042110 0.515707710 H2 H 0.802883120 0.978425320 0.514300350 H3 H 0.758899980 0.691275630 0.557990960 H4 H 0.721883100 0.911503750 0.347635380 H5 H 0.636292970 0.761741270 0.418211990 S3 S 0.341621410 0.518832950 0.239916140 S4 S 0.386879280 0.739417770 0.447500750 N2 N 0.471400930 0.338073320 0.374168300 C4 C 0.406006070 0.528091430 0.362798960 C5 C 0.494133510 0.208282310 0.284711860 C6 C 0.399537240 0.221265740 0.211317790 H6 H 0.518439710 0.331983170 0.437924920 H7 H 0.515339820 0.015948190 0.302591650 H8 H 0.555185830 0.301014290 0.253287370 H9 H 0.349059400 0.069967940 0.223660530 H10 H 0.414695530 0.220207780 0.133817600 #END data_NPL2016_0K_CASHOT03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.5264 _cell_length_b 6.3882 _cell_length_c 7.8063 _cell_angle_alpha 81.2052 _cell_angle_beta 70.5892 _cell_angle_gamma 74.5822 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.639252860 0.275878950 0.387665730 S2 S 1.168865500 0.055099610 0.140170190 N1 N 0.841561520 -0.154186050 0.364796510 C1 C 0.861253200 0.053607480 0.310162960 C2 C 1.278577700 -0.243638700 0.160065290 C3 C 1.026380080 -0.326732340 0.252838610 H1 H 1.381465910 -0.303112720 0.025316420 H2 H 1.411585890 -0.287896760 0.242904990 H3 H 0.945798660 -0.357274210 0.150604950 H4 H 1.063837070 -0.477029120 0.337334470 H5 H 0.665436380 -0.177238040 0.448434390 #END data_NPL2016_0K_CAWDUZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 15.7931 _cell_length_b 9.5406 _cell_length_c 6.6756 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.882890010 0.040539380 0.093097790 O2 O 1.116780690 -0.042291070 0.904172230 C1 C 0.844368490 0.053418170 0.288687380 C2 C 0.797255000 -0.088045830 0.301627800 C3 C 0.846393530 -0.179032930 0.205505810 C4 C 0.923046410 -0.092913460 0.131320670 C5 C 0.974893610 -0.054915000 0.318375490 C6 C 1.053086120 -0.097149910 0.392317430 C7 C 0.923487970 0.040235340 0.421180590 C8 C 1.155498600 -0.053991410 0.708745980 C9 C 1.203017420 0.087266210 0.698711700 C10 C 1.153640530 0.177906190 0.794835880 C11 C 1.076673980 0.091552330 0.866567690 C12 C 1.025227950 0.054713590 0.678577670 C13 C 0.947112660 0.097181090 0.604427690 C14 C 1.076773660 -0.040004370 0.575399860 H1 H 0.807288440 0.148946910 0.300566520 H2 H 0.739882560 -0.106840300 0.385463720 H3 H 0.839240160 -0.291079310 0.189887710 H4 H 0.957078730 -0.130466840 0.000519780 H5 H 1.093021050 -0.170853820 0.312426580 H6 H 1.192520470 -0.149545830 0.695980070 H7 H 1.260730490 0.106286830 0.616300330 H8 H 1.160913270 0.289803160 0.812210760 H9 H 1.042336750 0.128447130 0.997313650 H10 H 0.907102840 0.170672510 0.684510070 #END data_NPL2016_0K_CAWDUZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4688 _cell_length_b 7.4983 _cell_length_c 12.5824 _cell_angle_alpha 90.0 _cell_angle_beta 101.0366 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.390164360 0.188572610 0.115600370 O2 O -0.388309830 0.811606460 -0.114054980 C1 C 0.127363920 0.172597370 0.116902420 C2 C 0.124768760 0.226530940 0.235099380 C3 C 0.304282100 0.347546150 0.260034530 C4 C 0.415341750 0.369071560 0.156759790 C5 C 0.215801870 0.461667350 0.072238110 C6 C 0.028121460 0.333670320 0.046258540 C7 C 0.193996010 0.631055040 0.026580620 C8 C -0.125809290 0.827216370 -0.116288460 C9 C -0.126216970 0.773834930 -0.234845030 C10 C -0.305864580 0.652796660 -0.259221790 C11 C -0.414765020 0.631259990 -0.155436290 C12 C -0.214390380 0.538148470 -0.071565280 C13 C -0.026194530 0.665876920 -0.045977710 C14 C -0.192248050 0.368591160 -0.026179410 H1 H 0.057029880 0.041450740 0.089983660 H2 H -0.008205580 0.180673070 0.282362650 H3 H 0.354864060 0.426324700 0.332785240 H4 H 0.606087290 0.416065480 0.165824740 H5 H 0.339864490 0.730295430 0.046622560 H6 H -0.054671660 0.958184910 -0.089402590 H7 H 0.005568000 0.819760960 -0.282681340 H8 H -0.358026550 0.574299740 -0.332001160 H9 H -0.605523640 0.584551520 -0.163881690 H10 H -0.338192430 0.269390170 -0.046150740 #END data_NPL2016_0K_CEBGOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.2749 _cell_length_b 17.2811 _cell_length_c 12.3791 _cell_angle_alpha 90.0 _cell_angle_beta 128.8472 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.330202950 1.159271650 0.022422920 O2 O 0.471564330 1.175962070 0.253961390 O3 O 0.178176310 0.881151000 0.232215030 C1 C 0.326762170 1.071076030 0.168598230 C2 C 0.218604100 1.030930780 0.057142380 C3 C 0.170120580 0.967643890 0.079722960 C4 C 0.229579050 0.943610930 0.215470310 C5 C 0.337540000 0.983273710 0.327516890 C6 C 0.385522880 1.046711540 0.303930490 C7 C 0.373604320 1.138588770 0.137649250 C8 C 0.523005800 1.241492000 0.231644350 H1 H 0.233016320 0.867161980 0.328874860 H2 H 0.174099840 1.050403250 -0.047129470 H3 H 0.086735290 0.936000970 -0.005448700 H4 H 0.383431370 0.964513330 0.432796410 H5 H 0.468791490 1.077709560 0.390299180 H6 H 0.561320570 1.223886130 0.179052540 H7 H 0.599754690 1.264107740 0.334407930 H8 H 0.448073250 1.285020230 0.168689630 O4 O 0.239467530 1.175108240 0.423234330 O5 O 0.098074210 1.153480020 0.193089790 O6 O 0.374507470 1.450696170 0.192378500 C9 C 0.237701630 1.260545420 0.270413420 C10 C 0.342175570 1.304355310 0.378698360 C11 C 0.386690400 1.367707370 0.351302520 C12 C 0.326997760 1.388055640 0.213850170 C13 C 0.222676690 1.344729480 0.104930030 C14 C 0.178565580 1.281309330 0.133340400 C15 C 0.194743310 1.193334310 0.306513600 C16 C 0.048144500 1.089292110 0.220191880 H9 H 0.319304450 1.462438100 0.094776860 H10 H 0.386964940 1.287668540 0.484352960 H11 H 0.467130750 1.402196030 0.433968860 H12 H 0.176600960 1.360647220 -0.001672510 H13 H 0.098052760 1.247528270 0.049437600 H14 H 0.124511950 1.047413970 0.288285980 H15 H -0.026592380 1.063753750 0.119398880 H16 H 0.007458140 1.109128940 0.269310280 O7 O 0.222830700 0.507980370 0.410993020 O8 O 0.089671490 0.487807480 0.180194510 O9 O 0.386918190 0.781690600 0.205984020 C17 C 0.232934570 0.593548600 0.266545390 C18 C 0.337198200 0.635627730 0.378676170 C19 C 0.387470100 0.698333690 0.357112160 C20 C 0.333912420 0.719738140 0.221764820 C21 C 0.229858200 0.678136070 0.109048890 C22 C 0.179954390 0.615353600 0.131602880 C23 C 0.183903290 0.526805520 0.296485970 C24 C 0.037491990 0.422223170 0.201402470 H17 H 0.333658910 0.795190350 0.109184520 H18 H 0.377163540 0.618157760 0.482612800 H19 H 0.467794820 0.731508620 0.442792820 H20 H 0.188602240 0.694848300 0.004096810 H21 H 0.099689390 0.582867360 0.044752050 H22 H 0.114740780 0.383271680 0.278653500 H23 H -0.026969460 0.393952540 0.100915200 H24 H -0.015956610 0.440995040 0.236856800 #END data_NPL2016_0K_CEBGOF03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.0164 _cell_length_b 15.071 _cell_length_c 9.9948 _cell_angle_alpha 90.0 _cell_angle_beta 101.6771 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.186612490 0.439783530 0.633373200 O2 O 0.693347980 0.094548910 0.427312270 O3 O 0.002014220 0.337523700 0.751547710 C1 C 0.145056370 0.355542880 0.671387270 C2 C 0.294250550 0.289786040 0.604364100 C3 C 0.261713610 0.199669150 0.631289810 C4 C 0.599934090 0.250114740 0.455670810 C5 C 0.464363990 0.314313430 0.515862140 C6 C 0.566190390 0.160375410 0.483427440 C7 C 0.057039070 0.507357840 0.698965990 C8 C 0.395934870 0.135234950 0.571662030 H1 H 0.129241910 0.181604490 0.699977790 H2 H 0.732147330 0.269445800 0.387079530 H3 H 0.489787410 0.383807660 0.494617170 H4 H -0.163585790 0.499137450 0.674799610 H5 H 0.115123140 0.569992270 0.658954340 H6 H 0.127087600 0.504332000 0.809567440 H7 H 0.372591860 0.065355590 0.591566480 H8 H 0.805495140 0.120539630 0.370075220 #END data_NPL2016_0K_CEBKEZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 27.451 _cell_length_b 11.5582 _cell_length_c 8.0209 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.343689740 0.966714620 0.582966410 N1 N 0.424078080 1.088255550 0.593479550 N2 N 0.618934010 1.090035470 0.813523660 C1 C 0.403605870 1.162119880 0.495571640 C2 C 0.353579330 1.149413420 0.441479000 C3 C 0.325849540 1.049861750 0.483988970 C4 C 0.278279080 1.038889320 0.423179060 C5 C 0.258336610 1.124278060 0.322804400 C6 C 0.285206530 1.222828620 0.279968710 C7 C 0.332351730 1.234081880 0.338773850 C8 C 0.473023010 1.094332950 0.642738880 C9 C 0.506757550 1.178082560 0.590733100 C10 C 0.554319780 1.177255860 0.647733760 C11 C 0.571026990 1.091660590 0.759931260 C12 C 0.536863820 1.008295800 0.813096470 C13 C 0.489383510 1.010052100 0.754861960 C14 C 0.633403260 1.010576870 0.944634180 C15 C 0.649027500 1.191958420 0.787823320 H1 H 0.377713630 0.990150360 0.610103360 H2 H 0.422828260 1.238359270 0.448366970 H3 H 0.257812140 0.962368430 0.457269780 H4 H 0.221402560 1.114246220 0.277174110 H5 H 0.269360820 1.289079060 0.201436700 H6 H 0.353880980 1.309491050 0.305976030 H7 H 0.496179960 1.245250280 0.503807390 H8 H 0.578903940 1.243528920 0.603558080 H9 H 0.547194700 0.941960700 0.901126680 H10 H 0.463631140 0.945412970 0.797387360 H11 H 0.617357480 1.032101860 1.066474240 H12 H 0.672921710 1.012650850 0.956873210 H13 H 0.623147450 0.922011250 0.912929430 H14 H 0.684255800 1.178231940 0.846957440 H15 H 0.632719550 1.270357370 0.841622730 H16 H 0.655437620 1.207613100 0.655111030 #END data_NPL2016_0K_CEBKEZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 24.9258 _cell_length_b 8.319 _cell_length_c 6.2192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.398734650 0.057418570 0.568313030 N1 N 0.321215090 0.126746930 0.300531670 N2 N 0.128528950 0.473210790 0.199103080 C1 C 0.419442390 -0.033119120 0.410880300 C2 C 0.466901070 -0.118171420 0.450016590 C3 C 0.489693280 -0.211974170 0.290018440 C4 C 0.465749740 -0.224377930 0.087081090 C5 C 0.418529480 -0.142059560 0.047698430 C6 C 0.394261510 -0.046415420 0.206613190 C7 C 0.344589180 0.036784900 0.160178450 C8 C 0.273286680 0.210208800 0.262133810 C9 C 0.252759630 0.302091530 0.431768670 C10 C 0.205828950 0.389818580 0.411615750 C11 C 0.176333800 0.389200360 0.218000150 C12 C 0.197642450 0.298534270 0.045826860 C13 C 0.244585410 0.211301730 0.068118650 C14 C 0.115918090 0.594689800 0.359449140 C15 C 0.104293190 0.494268440 -0.011376200 H1 H 0.364602160 0.102778300 0.511119710 H2 H 0.485123620 -0.107474120 0.607429750 H3 H 0.526553210 -0.276538200 0.323275060 H4 H 0.483896870 -0.297630000 -0.037090230 H5 H 0.399215110 -0.150818960 -0.108281730 H6 H 0.328254250 0.018568560 -0.001373870 H7 H 0.274721310 0.303864330 0.582122360 H8 H 0.192047330 0.458773360 0.548016000 H9 H 0.177607640 0.296662920 -0.108177640 H10 H 0.258964210 0.144469850 -0.069780900 H11 H 0.147081420 0.687766940 0.371540050 H12 H 0.078142590 0.652154440 0.316700420 H13 H 0.110834140 0.540558740 0.518309740 H14 H 0.100977230 0.379279040 -0.094504550 H15 H 0.127130970 0.576723230 -0.115307820 H16 H 0.063879980 0.541937670 0.008528810 #END data_NPL2016_0K_CELHIL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.175 _cell_length_b 9.7002 _cell_length_c 10.2719 _cell_angle_alpha 93.9613 _cell_angle_beta 98.473 _cell_angle_gamma 102.0288 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.193790280 0.320910670 0.263296160 O2 O 0.802196900 0.678754690 -0.260615770 N1 N 0.633139320 0.308828670 0.295377250 N2 N 0.361467040 0.687848350 -0.297285490 C1 C 0.463358010 0.428593410 0.113055500 C2 C 0.708705830 0.518583460 0.105515340 C3 C 0.251650320 0.411210360 0.007670890 C4 C 0.414800420 0.348789070 0.230586250 C5 C 0.622471890 0.228249120 0.409410420 C6 C 0.830405060 0.302519780 0.529612150 C7 C 0.814900720 0.218218010 0.647343610 C8 C 0.956137060 0.110883530 0.664294900 C9 C 0.933213080 0.029034840 0.769868970 C10 C 0.767569000 0.053321510 0.860207050 C11 C 0.625312410 0.159773600 0.844175250 C12 C 0.648754000 0.241293350 0.738411210 C13 C 0.529514760 0.573133210 -0.110702740 C14 C 0.284896700 0.482155740 -0.103650950 C15 C 0.741886320 0.589555800 -0.005797110 C16 C 0.579812880 0.650424320 -0.229513490 C17 C 0.377764890 0.768668860 -0.411059880 C18 C 0.172305330 0.695325490 -0.532468780 C19 C 0.189258410 0.781302500 -0.649042280 C20 C 0.046141950 0.887900360 -0.665686620 C21 C 0.070212470 0.971282940 -0.770133160 C22 C 0.238904560 0.949296840 -0.859633600 C23 C 0.383031530 0.843590360 -0.843903650 C24 C 0.358415510 0.760524690 -0.739268060 H1 H 0.799930870 0.320579450 0.253787800 H2 H 0.872968510 0.535710700 0.187831580 H3 H 0.062710870 0.341569880 0.015026150 H4 H 0.653386810 0.121937420 0.384283280 H5 H 0.420331230 0.216289520 0.432076650 H6 H 1.031451990 0.317548690 0.503506600 H7 H 0.794843500 0.407876850 0.553393750 H8 H 1.086427860 0.091866740 0.594529630 H9 H 1.045099790 -0.053389000 0.781803480 H10 H 0.749846640 -0.010072270 0.942618050 H11 H 0.496269820 0.179491010 0.914157010 H12 H 0.537338200 0.324006500 0.726250990 H13 H 0.192046900 0.676014190 -0.257885730 H14 H 0.121202130 0.464216160 -0.186313730 H15 H 0.931302690 0.658494890 -0.013553360 H16 H 0.347770330 0.875285020 -0.386385050 H17 H 0.581002100 0.779834660 -0.431978320 H18 H -0.029605040 0.679377420 -0.507319970 H19 H 0.208921680 0.590371690 -0.557050250 H20 H -0.086498980 0.905132640 -0.596572150 H21 H -0.043157380 1.053104480 -0.781850160 H22 H 0.257533820 1.013889890 -0.941168330 H23 H 0.514440990 0.825656480 -0.913243710 H24 H 0.471258340 0.678381750 -0.727351360 #END data_NPL2016_0K_CELHIL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 19.4426 _cell_length_b 5.1081 _cell_length_c 10.1617 _cell_angle_alpha 90.0 _cell_angle_beta 96.9416 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.164131320 0.576238590 0.229598580 N2 N -0.163666290 0.427359420 -0.223817590 O1 O 0.148507340 0.145035060 0.176860070 O2 O -0.148086750 0.857582960 -0.168956380 C1 C 0.061473040 0.443094760 0.085322320 C2 C 0.020569760 0.655838900 0.114346490 C3 C 0.040229780 0.288223410 -0.025345690 C4 C 0.128082070 0.371022760 0.168166190 C5 C 0.233931310 0.544461830 0.297582500 C6 C 0.244380960 0.697951140 0.428485870 C7 C 0.313066330 0.633738410 0.507478770 C8 C 0.372817190 0.774115190 0.488885310 C9 C 0.436677810 0.708185230 0.558104020 C10 C 0.441678570 0.499778840 0.647082900 C11 C 0.382491220 0.357996990 0.666227040 C12 C 0.318782190 0.424480080 0.596741820 C13 C -0.061984620 0.556773000 -0.076265190 C14 C -0.020779520 0.345410740 -0.105921530 C15 C -0.040409640 0.713139460 0.033683990 C16 C -0.127941320 0.631195410 -0.160607470 C17 C -0.232439020 0.461509300 -0.295934450 C18 C -0.240458180 0.312279360 -0.428141210 C19 C -0.309340720 0.369068020 -0.508167150 C20 C -0.367904440 0.219906320 -0.491436090 C21 C -0.432040540 0.278610190 -0.561608030 C22 C -0.438521030 0.488482420 -0.649706660 C23 C -0.380538000 0.638942610 -0.667006250 C24 C -0.316541430 0.579660250 -0.596551660 H1 H 0.149377100 0.758366840 0.200163610 H2 H 0.035530630 0.774062620 0.201706480 H3 H 0.072281550 0.123790890 -0.046355840 H4 H 0.272558820 0.604731010 0.233452470 H5 H 0.241045850 0.335614790 0.316228790 H6 H 0.201981710 0.648404140 0.485561550 H7 H 0.240934360 0.908418170 0.408160040 H8 H 0.369175960 0.937461990 0.420088470 H9 H 0.482456360 0.819852950 0.542821230 H10 H 0.491299340 0.448441190 0.701281660 H11 H 0.385925910 0.195769030 0.735477150 H12 H 0.272841350 0.313324040 0.611926730 H13 H -0.149198090 0.243484380 -0.197230500 H14 H -0.035540470 0.228019130 -0.193660190 H15 H -0.072279250 0.878417050 0.054229970 H16 H -0.272363190 0.398307900 -0.235316640 H17 H -0.239322740 0.670901730 -0.313037320 H18 H -0.198106370 0.370028260 -0.483654400 H19 H -0.235143200 0.101666470 -0.409285350 H20 H -0.363091120 0.055382570 -0.423351680 H21 H -0.476872290 0.160185300 -0.547778840 H22 H -0.488355920 0.534229890 -0.704653580 H23 H -0.385128430 0.802347150 -0.735566010 H24 H -0.271541150 0.697559430 -0.610312060 #END data_NPL2016_0K_CIDXUI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0279 _cell_length_b 9.5655 _cell_length_c 15.1573 _cell_angle_alpha 90.0 _cell_angle_beta 119.1562 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.537952350 0.407759930 0.632871680 N2 N 0.373068360 0.199849940 0.568041480 N3 N 1.064192820 0.412733470 0.923042150 C1 C 0.406938520 0.334368230 0.563791450 C2 C 0.480834830 0.133199160 0.653517700 C3 C 0.733170450 0.127615150 0.832209080 C4 C 0.919994510 0.173751070 0.879402410 C5 C 1.127674440 0.668407700 0.915850220 C6 C 1.056814050 0.790376780 0.861801720 C7 C 0.891477920 0.791979140 0.779166140 C8 C 0.792522550 0.671996580 0.748478410 C9 C 0.860782310 0.547700550 0.801688410 C10 C 0.798753770 0.406548280 0.792786490 C11 C 0.646200270 0.339048340 0.717146350 C12 C 0.618721710 0.197696250 0.732505890 C13 C 0.926668630 0.328366240 0.868051160 C14 C 1.028313400 0.548125080 0.884612810 H1 H 0.318878410 0.390797930 0.496168970 H2 H 0.453920690 0.023512220 0.658551050 H3 H 0.723434140 0.014034440 0.823740900 H4 H 0.687480620 0.155431690 0.885058000 H5 H 0.981516590 0.121811200 0.841081800 H6 H 0.989214160 0.142080620 0.958747480 H7 H 1.177205580 0.379154350 0.978313170 H8 H 1.255255530 0.667227090 0.979532660 H9 H 1.130652540 0.885921060 0.883748080 H10 H 0.840749910 0.889014830 0.738649330 H11 H 0.665709680 0.671846590 0.684483110 #END data_NPL2016_0K_CIDXUI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.019 _cell_length_b 11.9769 _cell_length_c 15.4524 _cell_angle_alpha 90.0 _cell_angle_beta 105.1018 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.154161790 0.373427020 0.278146910 N2 N 0.109535980 0.233003010 0.164723030 N3 N 0.446912930 0.350053480 0.525953580 C1 C 0.095870790 0.330759170 0.201238920 C2 C 0.191138440 0.171224200 0.211717710 C3 C 0.344368870 0.131679350 0.348902250 C4 C 0.438074470 0.197588450 0.408545740 C5 C 0.404264330 0.520177770 0.606822920 C6 C 0.329051340 0.604247280 0.600237890 C7 C 0.238622870 0.609597980 0.527053190 C8 C 0.220697880 0.530946390 0.458771080 C9 C 0.295061270 0.445150180 0.463898580 C10 C 0.303021280 0.350384770 0.408399300 C11 C 0.236029790 0.311029150 0.324066270 C12 C 0.258629330 0.205587650 0.292052300 C13 C 0.396098020 0.294970420 0.448908590 C14 C 0.386300230 0.441694840 0.538035120 H1 H 0.029710170 0.381563640 0.164466510 H2 H 0.202542950 0.090560760 0.183174410 H3 H 0.307984070 0.081997110 0.392745720 H4 H 0.373253100 0.072777530 0.306649250 H5 H 0.490497950 0.228163400 0.368361230 H6 H 0.486211480 0.142689420 0.459960760 H7 H 0.512264000 0.321954610 0.571012960 H8 H 0.474148510 0.516296870 0.663165590 H9 H 0.340575790 0.666962660 0.652433990 H10 H 0.181944730 0.676681700 0.524060610 H11 H 0.151634440 0.534572240 0.401966630 #END data_NPL2016_0K_CIKDIK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.0098 _cell_length_b 11.4692 _cell_length_c 26.5088 _cell_angle_alpha 90.0 _cell_angle_beta 92.5604 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.629295310 0.060295860 0.089280460 O1 O 0.190893570 0.109438300 0.015088880 O2 O 0.291918260 -0.133989560 0.046072680 C1 C 0.499723500 0.201347320 0.071938150 C2 C 0.289448010 0.209333900 0.036425770 C3 C 0.182814330 0.319144420 0.022033950 C4 C 0.289104120 0.419388150 0.042522270 C5 C 0.509341550 0.415635060 0.077836640 C6 C 0.623765050 0.518968720 0.098621660 C7 C 0.838603290 0.514513770 0.132526700 C8 C 0.948358660 0.405459620 0.146934640 C9 C 0.842231820 0.303584330 0.127564600 C10 C 0.618941440 0.304825140 0.092651370 C11 C 0.351157660 -0.006978470 0.118263080 C12 C 0.232468930 -0.101205620 0.093168170 C13 C 0.027388170 -0.165281570 0.115751450 C14 C -0.056841220 -0.134277320 0.162168130 C15 C 0.057529630 -0.038046910 0.188968450 C16 C -0.030621550 -0.005165520 0.236927410 C17 C 0.082476380 0.087570680 0.262765360 C18 C 0.290623200 0.150795670 0.241326920 C19 C 0.381130820 0.121022380 0.194844600 C20 C 0.267831950 0.026386140 0.167025720 H1 H 0.021432760 0.125129410 -0.002094570 H2 H 0.434928350 -0.083245480 0.035691390 H3 H 0.017019640 0.322859960 -0.005727680 H4 H 0.206356760 0.503359710 0.031410030 H5 H 0.537754370 0.602073020 0.087040990 H6 H 0.924583400 0.594057450 0.148166470 H7 H 1.118695480 0.402057740 0.173580080 H8 H 0.928933060 0.220594970 0.138670570 H9 H -0.059748200 -0.237943090 0.094781890 H10 H -0.214420680 -0.183340760 0.179225790 H11 H -0.190113860 -0.055078770 0.252954880 H12 H 0.013152140 0.112070280 0.299423980 H13 H 0.380791270 0.223806160 0.261700700 H14 H 0.540719010 0.170504770 0.179134580 #END data_NPL2016_0K_CIKDIK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.4549 _cell_length_b 5.5015 _cell_length_c 21.0959 _cell_angle_alpha 90.0 _cell_angle_beta 106.2425 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.700405990 0.385547570 0.947917480 O1 O 0.924371810 0.311748990 0.960955010 O2 O 0.872516620 0.673701290 1.039703830 C1 C 0.758187460 0.153276710 0.909799570 C2 C 0.864410520 0.142786390 0.920830310 C3 C 0.910134720 -0.043315490 0.892182760 C4 C 0.849772520 -0.212563210 0.851524950 C5 C 0.740618120 -0.206111120 0.837526470 C6 C 0.677283000 -0.379462210 0.795160990 C7 C 0.571522990 -0.372293990 0.781924630 C8 C 0.524843390 -0.189474530 0.810857580 C9 C 0.583952810 -0.018721420 0.852185810 C10 C 0.693614620 -0.020781910 0.867166020 C11 C 0.756653780 0.334703910 1.034593400 C12 C 0.834098520 0.491715040 1.068611590 C13 C 0.878278150 0.464021630 1.137582560 C14 C 0.846347710 0.280747830 1.170910770 C15 C 0.768690840 0.113653670 1.137883070 C16 C 0.736335470 -0.078492170 1.172088100 C17 C 0.661569950 -0.240105880 1.139577000 C18 C 0.616101200 -0.214114010 1.071061760 C19 C 0.645573590 -0.028991840 1.036423450 C20 C 0.722520300 0.140676990 1.068386990 H1 H 0.994316060 0.298702870 0.958101940 H2 H 0.836633190 0.665530590 0.992839800 H3 H 0.993859640 -0.049400560 0.902812340 H4 H 0.885322890 -0.354344250 0.829591240 H5 H 0.714394420 -0.518574840 0.773299830 H6 H 0.523825560 -0.505728850 0.749467580 H7 H 0.441281450 -0.183662210 0.800341240 H8 H 0.547080330 0.121008690 0.873710630 H9 H 0.937940360 0.591422070 1.162218700 H10 H 0.880757850 0.260034650 1.223632350 H11 H 0.772097600 -0.095733320 1.224779850 H12 H 0.637505650 -0.386806980 1.166224500 H13 H 0.557195500 -0.341660900 1.045286640 H14 H 0.609985350 -0.012030470 0.983958660 #END data_NPL2016_0K_CINMAC06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 28.9592 _cell_length_b 3.9326 _cell_length_c 6.6521 _cell_angle_alpha 90.0 _cell_angle_beta 85.1987 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462296850 0.107825300 0.779076510 C2 C 0.436877860 0.202039800 0.604645170 C3 C 0.394001560 0.081677980 0.589156960 C4 C 0.364025750 0.144473340 0.427329340 C5 C 0.378972750 0.318403720 0.249175980 C6 C 0.349023220 0.371702180 0.100089020 C7 C 0.303506650 0.252333650 0.125103910 C8 C 0.288226010 0.078094960 0.300315010 C9 C 0.318275730 0.024092760 0.449586360 O1 O 0.504740140 0.256457400 0.768218720 O2 O 0.448638540 -0.076999760 0.916734150 H1 H 0.520272530 0.181111100 0.883512670 H2 H 0.454526060 0.368822330 0.493872560 H3 H 0.379802740 -0.080115830 0.711649050 H4 H 0.414277510 0.410518460 0.227114060 H5 H 0.361105240 0.505910360 -0.036594450 H6 H 0.280233590 0.294334470 0.008180070 H7 H 0.252982450 -0.016145670 0.320549190 H8 H 0.306415340 -0.112124990 0.585969260 #END data_NPL2016_0K_CINMAC07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.5343 _cell_length_b 17.6323 _cell_length_c 7.8707 _cell_angle_alpha 90.0 _cell_angle_beta 98.2128 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.272231970 0.056083670 0.592375940 O2 O -0.044461140 0.006892170 0.705408600 C1 C 0.542447230 0.119888240 1.235144950 C2 C 0.676347170 0.148159940 1.384080850 C3 C 0.890786140 0.188964410 1.376799190 C4 C 0.970446820 0.201175440 1.219127070 C5 C 0.836350420 0.172764380 1.069850470 C6 C 0.620149340 0.131814740 1.074944900 C7 C 0.486703210 0.103513820 0.913854430 C8 C 0.274039200 0.065760720 0.892713560 C9 C 0.148762700 0.040071940 0.725399740 H1 H 0.183959280 0.033381520 0.490123650 H2 H 0.376737440 0.088238150 1.243092820 H3 H 0.613957700 0.138428810 1.506646610 H4 H 0.994766720 0.210945930 1.493512130 H5 H 1.136821120 0.232734630 1.212405150 H6 H 0.898528180 0.182242210 0.947011300 H7 H 0.570293830 0.115038570 0.799894890 H8 H 0.175947710 0.052114430 0.998262100 #END data_NPL2016_0K_CIZDUK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0293 _cell_length_b 8.4391 _cell_length_c 16.4224 _cell_angle_alpha 90.0 _cell_angle_beta 107.8093 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.367807020 0.230692280 0.365220480 N2 N 0.284467520 0.003274280 0.174225600 N3 N 0.334033610 -0.085614610 0.125091960 C1 C 0.292284440 0.152005720 0.297678010 C2 C 0.158935160 0.154271940 0.277212980 C3 C 0.103917010 0.242260150 0.327745540 C4 C 0.182294470 0.324888020 0.397729240 C5 C 0.313245160 0.314370550 0.413484700 C6 C 0.356594590 0.060949750 0.245785870 C7 C 0.497800410 0.044644270 0.276000770 C8 C 0.570422090 0.092416390 0.223715950 C9 C 0.702109250 0.072814230 0.250361360 C10 C 0.762818370 0.004210320 0.329406120 C11 C 0.691339680 -0.043548420 0.381914300 C12 C 0.560015950 -0.023116100 0.355592930 C13 C 0.256825770 -0.157829680 0.051074670 C14 C 0.123804770 -0.154860860 0.029101430 C15 C 0.051422500 -0.229979780 -0.045155780 C16 C 0.109110780 -0.309669390 -0.097861690 C17 C 0.241580280 -0.313224220 -0.075360810 C18 C 0.315321800 -0.237910540 -0.001628700 H1 H 0.429136250 -0.106764400 0.144239860 H2 H 0.102088580 0.087890930 0.222579050 H3 H 0.001229260 0.246145700 0.313194740 H4 H 0.143151400 0.394828590 0.438987270 H5 H 0.378000320 0.376158650 0.467466190 H6 H 0.523704330 0.148377510 0.162739130 H7 H 0.757093060 0.111910620 0.209538190 H8 H 0.865269830 -0.011287510 0.350234780 H9 H 0.738237210 -0.096202040 0.443744700 H10 H 0.504871490 -0.058439980 0.396882390 H11 H 0.079468650 -0.093292700 0.070218500 H12 H -0.051546470 -0.226713390 -0.061757030 H13 H 0.051790100 -0.368183760 -0.155477950 H14 H 0.288104180 -0.374723890 -0.115531570 H15 H 0.418440280 -0.240458310 0.015441340 #END data_NPL2016_0K_CIZDUK02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.0397 _cell_length_b 8.0135 _cell_length_c 15.3214 _cell_angle_alpha 90.0 _cell_angle_beta 101.2424 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.289283760 0.228672730 0.430058400 N2 N 0.073163250 0.015364350 0.281514180 N3 N 0.049948280 -0.066847660 0.204283720 C1 C 0.190814070 0.148812630 0.402358890 C2 C 0.106025140 0.144141170 0.453643850 C3 C 0.124159660 0.226647050 0.534577680 C4 C 0.226252030 0.310647350 0.563170870 C5 C 0.305682100 0.306896220 0.508417410 C6 C 0.175214270 0.064651070 0.314606940 C7 C 0.272852550 0.049695000 0.268646530 C8 C 0.262186000 0.095879190 0.179149770 C9 C 0.352138440 0.075745860 0.135106860 C10 C 0.453731480 0.007182870 0.179506660 C11 C 0.465168240 -0.039647380 0.268442140 C12 C 0.375802720 -0.018283720 0.312658370 C13 C -0.054992820 -0.143060510 0.175590600 C14 C -0.142251760 -0.131204850 0.223724180 C15 C -0.245317420 -0.208924060 0.191643480 C16 C -0.263157430 -0.299318030 0.112413890 C17 C -0.175847890 -0.311146190 0.064908870 C18 C -0.072467330 -0.233722170 0.095886600 H1 H 0.114236240 -0.097929150 0.173271510 H2 H 0.028560660 0.076602820 0.429081450 H3 H 0.059910230 0.225078450 0.575269900 H4 H 0.243960450 0.376393370 0.626109220 H5 H 0.386619120 0.369858190 0.528109030 H6 H 0.184200480 0.152604790 0.144583580 H7 H 0.342758460 0.114258120 0.066243280 H8 H 0.523716220 -0.009022640 0.145262670 H9 H 0.544223380 -0.092467830 0.303545890 H10 H 0.385500500 -0.053098780 0.381922490 H11 H -0.128117510 -0.060883450 0.285045790 H12 H -0.312466700 -0.198899420 0.229328820 H13 H -0.343741170 -0.359648160 0.088098240 H14 H -0.188130910 -0.381049740 0.003206360 H15 H -0.004809690 -0.243096260 0.058569460 #END data_NPL2016_0K_CLACET01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3742 _cell_length_b 19.1832 _cell_length_c 7.9084 _cell_angle_alpha 90.0 _cell_angle_beta 110.6529 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.971841190 0.666879060 1.000746090 O1 O 1.339963520 0.660655720 0.649681040 O2 O 1.092273760 0.578853410 0.721158390 C1 C 1.184331820 0.636287780 0.738841860 C2 C 1.143945980 0.694673080 0.856235120 H1 H 1.335868710 0.716004820 0.939313430 H2 H 1.028229180 0.735860650 0.768633610 H3 H 1.344756440 0.625943430 0.562015070 Cl2 Cl 0.333385280 0.338823350 0.672210680 O3 O 0.708166750 0.512324980 0.839097670 O4 O 0.716467620 0.445825610 0.606245820 C3 C 0.617826820 0.461052340 0.715248760 C4 C 0.370014890 0.429147140 0.733853000 H4 H 0.375555260 0.433917500 0.872014380 H5 H 0.196680630 0.456785710 0.643700190 H6 H 0.852934240 0.535892460 0.816689220 #END data_NPL2016_0K_CLACET02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.5759 _cell_length_b 13.4888 _cell_length_c 6.4122 _cell_angle_alpha 90.0 _cell_angle_beta 107.0786 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.178751960 0.337112490 0.146951110 O1 O -0.285181140 0.405180460 -0.456031450 O2 O 0.169030070 0.462865440 -0.247267870 C1 C -0.054124990 0.413166470 -0.268178820 C2 C -0.135503850 0.352051050 -0.094276800 H1 H -0.320093850 0.389224150 -0.049820030 H2 H -0.214478540 0.279021530 -0.158731160 H3 H -0.245605620 0.451556570 -0.559827480 #END data_NPL2016_0K_CLPHOL12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6763 _cell_length_b 15.7668 _cell_length_c 8.8005 _cell_angle_alpha 90.0 _cell_angle_beta 93.4856 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063589570 0.868086880 0.166145030 C2 C 0.168388840 0.859487540 0.052935320 C3 C 0.248920310 0.929685790 0.004831510 C4 C 0.225581660 1.008387940 0.071158780 C5 C 0.122427060 1.017672000 0.184568940 C6 C 0.041087690 0.947316010 0.231841070 O1 O -0.013436900 0.796979180 0.207959350 Cl1 Cl 0.328363220 1.097261830 0.010738930 H1 H -0.057490260 0.808336480 0.303681680 H2 H 0.185357940 0.797521040 0.003696500 H3 H 0.330128260 0.923356290 -0.083028480 H4 H 0.105289830 1.079180380 0.235339130 H5 H -0.040579750 0.954501020 0.319606690 C7 C 0.691530310 0.671517310 0.012961260 C8 C 0.618227160 0.710567200 0.131194400 C9 C 0.464253950 0.692663730 0.154125890 C10 C 0.384151790 0.635939010 0.058026270 C11 C 0.455955180 0.596857480 -0.060572860 C12 C 0.609621140 0.614655810 -0.082998350 O2 O 0.841908240 0.686944450 -0.015420410 Cl2 Cl 0.189354240 0.613161450 0.086453780 H6 H 0.886199620 0.723334000 0.063508150 H7 H 0.680966250 0.755116950 0.205892810 H8 H 0.407194850 0.722756770 0.245844160 H9 H 0.392076480 0.552793360 -0.134610720 H10 H 0.667902840 0.584932400 -0.174396730 #END data_NPL2016_0K_CLPHOL13 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.804 _cell_length_b 11.9829 _cell_length_c 21.0127 _cell_angle_alpha 90.0 _cell_angle_beta 98.3083 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.023530210 0.577502330 0.361300700 C2 C -0.061962130 0.692799560 0.363245620 C3 C 0.065356560 0.762374390 0.322898230 C4 C 0.232264880 0.716143490 0.281051270 C5 C 0.273289020 0.601330530 0.278961690 C6 C 0.145235720 0.532075380 0.319075740 O1 O -0.140908130 0.505364400 0.400124150 Cl1 Cl 0.394154840 0.803804840 0.230013680 H1 H -0.270822220 0.545962920 0.422273380 H2 H -0.191350760 0.728780790 0.396262180 H3 H 0.035417140 0.851779190 0.324197700 H4 H 0.404039840 0.566472080 0.246121420 H5 H 0.173736150 0.442507530 0.318208000 C7 C 0.667919730 0.710913760 0.538486130 C8 C 0.430960250 0.762921720 0.504953740 C9 C 0.335287220 0.863001370 0.527087260 C10 C 0.476116900 0.910860230 0.582980230 C11 C 0.711452950 0.859815390 0.616862430 C12 C 0.807489110 0.759650630 0.594469970 O2 O 0.752793660 0.612885300 0.514255010 Cl2 Cl 0.354158650 1.037620800 0.611086100 H6 H 0.902725600 0.582706660 0.544767180 H7 H 0.324308770 0.723999280 0.461692850 H8 H 0.151843420 0.903638810 0.501236500 H9 H 0.819250160 0.897763190 0.660267240 H10 H 0.992089950 0.719789400 0.620767190 #END data_NPL2016_0K_COBBIE04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 8.079 _cell_length_b 19.9103 _cell_length_c 6.0767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 98.1712 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.364414720 0.900959730 0.470875730 O2 O 0.008379570 0.851405710 -0.273395590 C1 C 0.295927010 1.172599120 -0.251754140 C2 C 0.090223590 0.864805990 -0.106448130 C3 C 0.284806500 0.891890050 0.300317010 C4 C 0.111528950 0.810915950 0.055262630 C5 C 0.267176200 0.947770170 0.143241640 C6 C 0.200265380 0.823269860 0.240757290 C7 C 0.172736170 0.934620830 -0.054170430 C8 C 0.342848100 1.012535990 0.189662150 C9 C 0.157393390 0.986724210 -0.198022950 C10 C 0.328874430 1.066919280 0.044365110 C11 C 0.234013290 1.053722370 -0.153949150 C12 C 0.405737830 1.134025040 0.088794230 C13 C 0.219773640 1.108131870 -0.299931310 C14 C 0.389588730 1.185661100 -0.056015220 H1 H 0.413959730 1.021265950 0.340724220 H2 H 0.477451840 1.143854570 0.239021100 H3 H 0.448769930 1.236834120 -0.020783760 H4 H 0.284495080 1.213945210 -0.364136820 H5 H 0.147889520 1.097962180 -0.449860390 H6 H 0.084980960 0.975476760 -0.346988160 H7 H 0.050023950 0.760600940 0.012741400 H8 H 0.215326940 0.783612400 0.358294720 #END data_NPL2016_0K_COBBIE05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.3651 _cell_length_b 9.7065 _cell_length_c 14.3844 _cell_angle_alpha 90.0 _cell_angle_beta 109.5577 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.142907620 0.335699220 0.085170130 O2 O 0.161985140 0.114867550 -0.254130530 C1 C 0.148976400 0.281636410 0.009726570 C2 C 0.102945690 0.362059130 -0.082944960 C3 C 0.107714970 0.307023160 -0.167512370 C4 C 0.159401840 0.160940490 -0.175701940 C5 C 0.206830930 0.075813090 -0.084642760 C6 C 0.255870070 -0.060450500 -0.087703880 C7 C 0.301820710 -0.144495080 -0.002660730 C8 C 0.352733780 -0.285092170 -0.004051810 C9 C 0.396558200 -0.363829380 0.079937180 C10 C 0.391527520 -0.305710030 0.169182670 C11 C 0.342748710 -0.169755980 0.173025540 C12 C 0.296727390 -0.085629670 0.087742590 C13 C 0.245907550 0.054656520 0.089047280 C14 C 0.201773630 0.134397410 0.005357450 H1 H 0.065013110 0.468965890 -0.077480610 H2 H 0.073894540 0.366431900 -0.235026620 H3 H 0.258728630 -0.102672750 -0.156949560 H4 H 0.356458900 -0.329337010 -0.072586620 H5 H 0.435323200 -0.471241530 0.078162130 H6 H 0.426496960 -0.369248210 0.234768740 H7 H 0.338744600 -0.124863080 0.241316850 H8 H 0.241041440 0.101535150 0.156554070 #END data_NPL2016_0K_CORDCP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.8316 _cell_length_b 7.758 _cell_length_c 15.7993 _cell_angle_alpha 90.0 _cell_angle_beta 87.0579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.319912190 0.766608440 0.443223210 N2 N 0.637016500 0.837213400 0.325552090 N3 N 0.019858430 0.964195910 0.509052960 N4 N 0.260743880 1.224132220 0.377329980 N5 N 0.600988040 1.138877080 0.283799390 C1 C 0.519183500 0.731473430 0.383590000 C2 C 0.531633040 0.996343430 0.332481320 C3 C 0.322640400 1.052286800 0.390360600 C4 C 0.217063750 0.927435990 0.448117210 C5 C 0.427639760 1.270240530 0.313283540 C6 C 0.790350070 1.133892770 0.208664600 C7 C 0.641179340 1.080668900 0.128386800 C8 C 0.546269160 1.254602140 0.096322840 C9 C 0.795816650 1.367560270 0.114547390 C10 C 0.738164430 1.560535540 0.120742270 O1 O 0.895960620 1.300894090 0.192863260 O2 O 0.832577870 1.011125270 0.066218630 O3 O 0.966401440 1.665846320 0.093603130 H1 H 0.593467980 0.599403500 0.382444530 H2 H -0.080675840 1.077699530 0.510601620 H3 H -0.057299750 0.867926600 0.545856630 H4 H 0.442369110 1.397747760 0.286442950 H5 H 0.956238760 1.044306530 0.222495160 H6 H 0.471654710 0.990875770 0.144056080 H7 H 0.359890580 1.297738080 0.132359870 H8 H 0.504106510 1.250259380 0.029275580 H9 H 0.958405170 1.345394320 0.064657900 H10 H 0.891882720 0.900901610 0.086670290 H11 H 0.685269200 1.594893850 0.186583850 H12 H 0.557968930 1.589513050 0.083319500 H13 H 1.040073870 1.617507870 0.041071360 #END data_NPL2016_0K_CORDCP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2+x,1/2-y,-z 4 1/2-x,1/2+y,-z _cell_length_a 10.1884 _cell_length_b 23.2132 _cell_length_c 4.9487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.265064410 0.844360770 0.371246890 N2 N 0.376390850 0.902572030 0.039289880 N3 N 0.350640210 0.759698880 0.548031320 N4 N 0.584486120 0.781094470 0.165856420 N5 N 0.585356870 0.860098230 -0.098702200 C1 C 0.278028690 0.890038250 0.207594040 C2 C 0.469835380 0.862089060 0.045784190 C3 C 0.471211800 0.812726970 0.207566400 C4 C 0.361396390 0.804888140 0.376084040 C5 C 0.649822110 0.810682940 -0.015536680 C6 C 0.633063210 0.905129930 -0.282631120 C7 C 0.671380220 0.959981590 -0.127794180 C8 C 0.814244250 0.946827640 -0.055995300 C9 C 0.861504540 0.916757060 -0.313140900 C10 C 0.974844610 0.875664820 -0.269047010 O1 O 0.662625380 1.006466800 -0.315093480 O2 O 0.747717840 0.885284570 -0.409990450 O3 O 1.002364510 0.845837420 -0.513245080 H1 H 0.197664220 0.920718200 0.213188690 H2 H 0.410464560 0.725487120 0.527981390 H3 H 0.262234580 0.754332410 0.635632550 H4 H 0.742245530 0.798631970 -0.104718500 H5 H 0.556670790 0.914201070 -0.430841430 H6 H 0.607179750 0.966686920 0.045798280 H7 H 0.647653790 1.040985940 -0.212635330 H8 H 0.869488570 0.985819430 -0.009499990 H9 H 0.819281830 0.917619600 0.117240760 H10 H 0.887871560 0.948089870 -0.468857240 H11 H 0.949505020 0.845251570 -0.106866480 H12 H 1.059104410 0.901312570 -0.200516540 H13 H 1.094230730 0.836603610 -0.513559800 #END data_NPL2016_0K_COXDHN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8091 _cell_length_b 9.9729 _cell_length_c 9.4717 _cell_angle_alpha 90.0 _cell_angle_beta 103.4497 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111481880 0.603474420 0.932268580 C2 C 0.158282460 0.726837910 1.015156700 C3 C 0.257898950 0.727119100 1.118598690 C4 C 0.331905260 0.603388230 1.157045920 C5 C 0.343247110 0.355934400 1.112871820 C6 C 0.300103030 0.238947810 1.040939810 C7 C 0.195864060 0.240603620 0.934704370 C8 C 0.135434080 0.359751240 0.901571420 C9 C 0.177780350 0.477971950 0.974927310 C10 C 0.282475840 0.476378920 1.080214310 Cl1 Cl 0.075401380 0.869558930 0.968113330 Cl2 Cl 0.310817650 0.871805100 1.211180510 Cl3 Cl 0.473338240 0.636564840 1.115989410 Cl4 Cl 0.356359040 0.576228340 1.352820480 O1 O 0.023530600 0.607202240 0.836220820 H1 H 0.424405640 0.354488250 1.194359020 H2 H 0.348068910 0.146179100 1.067343670 H3 H 0.162690280 0.149214970 0.878197610 H4 H 0.054762060 0.365133510 0.819433600 #END data_NPL2016_0K_COXDHN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 22.9942 _cell_length_b 6.6856 _cell_length_c 13.9601 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342022480 0.249999350 0.222372380 C2 C 0.289862840 0.249999480 0.158504230 C3 C 0.235192340 0.249999680 0.192660840 C4 C 0.222007490 0.249999800 0.298384220 C5 C 0.266049110 0.249999780 0.463027180 C6 C 0.313603750 0.249999660 0.524135900 C7 C 0.370063160 0.250000450 0.487158390 C8 C 0.378412570 0.249999350 0.388975610 C9 C 0.330602070 0.249999470 0.326835420 C10 C 0.274199380 0.249999680 0.363896570 O1 O 0.390789290 0.249999160 0.189480950 Cl1 Cl 0.304819870 0.250000340 0.037329380 Cl2 Cl 0.175686440 0.249999820 0.117020250 Cl3 Cl 0.177955890 0.471171920 0.324895850 Cl4 Cl 0.177955790 0.028827010 0.324894920 H1 H 0.222390370 0.249999940 0.491912630 H2 H 0.306671940 0.249999740 0.600886020 H3 H 0.407115770 0.250000360 0.535056680 H4 H 0.421459700 0.250000180 0.357660560 C11 C 0.375465880 0.749999820 0.186605950 C12 C 0.385162190 0.749999580 0.292460170 C13 C 0.438570330 0.749999550 0.331665150 C14 C 0.493148600 0.749999750 0.271938490 C15 C 0.532318970 0.749999180 0.103987700 C16 C 0.524710130 0.749999410 0.005435290 C17 C 0.468826830 0.750000450 -0.033842570 C18 C 0.420904470 0.750001260 0.026143920 C19 C 0.428254070 0.750000020 0.125725160 C20 C 0.484132660 0.749999990 0.164878690 O2 O 0.326789610 0.750000860 0.153353290 Cl5 Cl 0.322716330 0.749999360 0.361095380 Cl6 Cl 0.448442950 0.750000250 0.454398100 Cl7 Cl 0.535750210 0.528827750 0.304245250 Cl8 Cl 0.535750150 0.971172670 0.304245480 H5 H 0.575657060 0.749998160 0.134155090 H6 H 0.562459540 0.749999570 -0.040986050 H7 H 0.463020230 0.750001630 -0.110832660 H8 H 0.376961070 0.750001280 -0.001588440 #END data_NPL2016_0K_COYMOS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1675 _cell_length_b 28.2354 _cell_length_c 6.1178 _cell_angle_alpha 90.0 _cell_angle_beta 104.5916 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.412689040 0.058850050 0.119863540 O2 O -0.140503400 0.013496630 -0.338644740 N1 N 0.353571910 0.036072690 -0.246373080 N2 N -0.233509010 0.088237270 -0.471465610 N3 N 0.043044730 0.130032580 -0.108110660 C1 C 0.289329110 0.055494500 -0.068462250 C2 C -0.117783050 0.056393740 -0.321411180 C3 C -0.015775350 0.100565970 0.062526310 C4 C 0.057748850 0.078225100 -0.128642760 C5 C 0.236698420 0.159190640 -0.057488340 C6 C 0.371243880 0.161567690 -0.209883170 C7 C 0.552818430 0.192344220 -0.169323580 C8 C 0.600952980 0.221217810 0.021638530 C9 C 0.465824880 0.218893950 0.172507650 C10 C 0.284390610 0.187983760 0.133922160 H1 H 0.497088430 0.017132990 -0.205495890 H2 H 0.239505540 0.023786680 -0.383092650 H3 H -0.202415410 0.122978690 -0.439218990 H4 H -0.360804330 0.077372140 -0.599386290 H5 H -0.191849860 0.099904370 0.061331510 H6 H 0.104846550 0.097932130 0.225343010 H7 H 0.334202260 0.138880620 -0.357423160 H8 H 0.657464460 0.193714410 -0.287409080 H9 H 0.742648210 0.245166230 0.052691440 H10 H 0.502032510 0.241079920 0.321901150 H11 H 0.179574360 0.186080650 0.251599290 #END data_NPL2016_0K_COYMOS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.4344 _cell_length_b 8.5906 _cell_length_c 15.8908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.692190440 0.982199280 0.067858090 O2 O 1.225815750 0.953072540 0.007630030 N1 N 0.911580990 0.799761900 0.083941800 N2 N 1.306064120 1.091660420 0.123921370 N3 N 0.968199000 1.188731740 0.156081010 C1 C 0.849801720 0.948891130 0.076596810 C2 C 1.186299710 1.034556250 0.067942540 C3 C 0.929707760 1.238222350 0.070863410 C4 C 0.992175950 1.075187910 0.087133830 C5 C 0.829161700 1.170758550 0.216653660 C6 C 0.844480390 1.051550570 0.276035340 C7 C 0.717328890 1.037410880 0.339623380 C8 C 0.575418110 1.142978870 0.345370090 C9 C 0.561649050 1.262525300 0.286601780 C10 C 0.687720030 1.276720390 0.222293580 H1 H 0.830082650 0.716771580 0.059865120 H2 H 1.042716510 0.780452170 0.070518060 H3 H 1.261832420 1.151557180 0.174433840 H4 H 1.438101520 1.071424650 0.115042590 H5 H 1.023268150 1.321304520 0.043973170 H6 H 0.789696450 1.247634310 0.052293500 H7 H 0.676443970 1.369603190 0.176525520 H8 H 0.451727850 1.345104450 0.290396900 H9 H 0.476570270 1.131907170 0.395094660 H10 H 0.729234090 0.943703370 0.384954500 H11 H 0.954999510 0.969753880 0.271195360 #END data_NPL2016_0K_CUCKOA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9525 _cell_length_b 13.5155 _cell_length_c 8.7773 _cell_angle_alpha 90.0 _cell_angle_beta 90.7683 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245051610 0.471209420 0.200328340 C2 C 0.416051070 0.464321160 0.228851020 C3 C 0.462197640 0.372205130 0.318903780 C4 C 0.410212130 0.278306510 0.236170400 C5 C 0.240244300 0.278675640 0.219028420 C6 C 0.180402560 0.372033560 0.143099930 C7 C 0.217371200 0.470963470 -0.064210320 C8 C 0.240979250 0.635258550 0.062757510 C9 C 0.156021000 0.681829810 0.194750090 C10 C 0.188866180 0.628891160 0.346600720 C11 C 0.162192180 0.516655010 0.334991000 N1 N 0.213726130 0.529590430 0.063295030 O1 O 0.184440740 0.198099310 0.131185760 O2 O 0.212499440 0.373983750 -0.017879530 O3 O 0.223240070 0.496237010 -0.195256770 H1 H 0.470743350 0.462117110 0.118166460 H2 H 0.455765200 0.531146650 0.286351830 H3 H 0.414923030 0.374283510 0.433541500 H4 H 0.583524070 0.371373500 0.334617530 H5 H 0.458487220 0.274467900 0.122496640 H6 H 0.445465220 0.211916320 0.298416710 H7 H 0.191811300 0.278046100 0.333853760 H8 H 0.200050470 0.138613140 0.189382300 H9 H 0.058613280 0.372793100 0.153224350 H10 H 0.361116410 0.651097860 0.073593440 H11 H 0.203323640 0.663851750 -0.047329720 H12 H 0.184564260 0.760279870 0.203976270 H13 H 0.036206820 0.677185260 0.168843060 H14 H 0.118840250 0.659565060 0.436056050 H15 H 0.304714650 0.643334540 0.381727890 H16 H 0.196045690 0.480222580 0.441228530 H17 H 0.042518880 0.503068990 0.318499110 #END data_NPL2016_0K_CUCKOA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.1425 _cell_length_b 9.6153 _cell_length_c 12.7934 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.023666890 0.427165940 0.992565740 O2 O -0.045768000 0.116021420 0.681810360 O3 O 0.000407890 0.262509700 0.866034630 N1 N -0.019626260 0.195486950 1.031529440 C1 C -0.006071920 0.199690400 1.144385580 C2 C -0.106773850 0.088576830 1.190654730 C3 C -0.079883950 -0.053931410 1.140038880 C4 C -0.096779890 -0.048159750 1.020537460 C5 C -0.000066980 0.065715440 0.973009630 C6 C 0.164302640 0.024915070 0.970977950 C7 C 0.208772590 -0.059432830 0.874556720 C8 C 0.166143660 0.016245970 0.773729900 C9 C 0.001345240 0.040698160 0.771287150 C10 C -0.051811480 0.120677170 0.866181630 C11 C 0.003769490 0.308085890 0.967822070 H1 H -0.035447580 0.304183050 1.169833830 H2 H 0.107708600 0.180924770 1.168453650 H3 H -0.220468010 0.119850980 1.177422230 H4 H -0.090139860 0.082416950 1.275162680 H5 H -0.156186620 -0.130536970 1.171867270 H6 H 0.029963580 -0.090337520 1.160585780 H7 H -0.069978980 -0.148938140 0.985829890 H8 H -0.211045140 -0.025597860 1.001375780 H9 H 0.228559530 0.120884880 0.971816820 H10 H 0.192311160 -0.031358230 1.042351470 H11 H 0.156496180 -0.162140110 0.876233800 H12 H 0.326637300 -0.078280620 0.876430970 H13 H 0.220936300 0.117144380 0.768782200 H14 H 0.198596210 -0.044269530 0.705043100 H15 H -0.054187190 -0.060977930 0.775033990 H16 H -0.171479070 0.124827600 0.864550680 H17 H -0.034037830 0.056393480 0.622049250 #END data_NPL2016_0K_CUKCAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5855 _cell_length_b 8.7706 _cell_length_c 9.2357 _cell_angle_alpha 90.0 _cell_angle_beta 96.6942 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.464895710 0.828596220 0.934803010 O2 O 0.382637050 0.934447990 1.125172520 O3 O 0.196878730 0.184499560 0.921069340 O4 O 0.353954660 0.290407270 0.827053020 O5 O -0.037174630 0.479708740 1.248959600 O6 O 0.071312460 0.658157430 1.370588600 N1 N 0.269015350 0.290351940 0.905734500 N2 N 0.051781500 0.568700850 1.269136180 C1 C 0.311281010 0.688949430 1.050585450 C2 C 0.327342140 0.556924400 0.970389650 C3 C 0.251634520 0.431411020 0.989900730 C4 C 0.159364140 0.432578690 1.085005920 C5 C 0.146236720 0.565501460 1.162942150 C6 C 0.221497150 0.693131290 1.149719150 C7 C 0.394614130 0.822165280 1.028122330 H1 H 0.435102240 1.019461490 1.102171550 H2 H 0.397700340 0.552903310 0.894563750 H3 H 0.099898480 0.334390890 1.096837980 H4 H 0.210161180 0.792879600 1.215521750 #END data_NPL2016_0K_CUKCAM02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4949 _cell_length_b 8.689 _cell_length_c 9.4607 _cell_angle_alpha 90.0 _cell_angle_beta 108.7812 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.229303840 1.081861450 0.545568130 O2 O 0.189744450 1.180250200 0.313604110 O3 O 0.106439930 0.414671510 0.422762710 O4 O 0.176777020 0.537401710 0.605075540 O5 O -0.016150890 0.694980160 -0.023493310 O6 O 0.030688820 0.897267800 -0.079351820 N1 N 0.137649480 0.528988030 0.479030000 N2 N 0.024939870 0.797293590 0.006300550 C1 C 0.154383660 0.932081400 0.353954100 C2 C 0.163851310 0.800337350 0.442745020 C3 C 0.127183400 0.670006580 0.385795350 C4 C 0.080994380 0.665896350 0.244203600 C5 C 0.072846040 0.798858410 0.159264270 C6 C 0.109158920 0.931430370 0.210074040 C7 C 0.195067180 1.070308520 0.417308960 H1 H 0.216168670 1.267423300 0.361753720 H2 H 0.199092630 0.800295540 0.553984970 H3 H 0.052483860 0.563634280 0.202354230 H4 H 0.102215120 1.031176880 0.138582210 #END data_NPL2016_0K_CUMMIG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.9606 _cell_length_b 12.5631 _cell_length_c 4.1619 _cell_angle_alpha 90.0 _cell_angle_beta 96.2257 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452408390 0.042099710 0.566493100 C2 C 0.502743450 0.148620820 0.704771710 C3 C 0.219211480 0.097417240 0.678040420 C4 C 0.547530850 -0.042119320 0.433859510 C5 C 0.497206700 -0.148654160 0.295679660 C6 C 0.780620570 -0.097367210 0.321799880 H1 H 0.612722090 0.155733240 0.944011320 H2 H 0.534516280 0.214369640 0.543745170 H3 H 0.064677970 0.129534260 0.499478660 H4 H 0.143324420 0.070971290 0.899795140 H5 H 0.386887560 -0.155795840 0.056635490 H6 H 0.465826690 -0.214409790 0.456835590 H7 H 0.935439710 -0.129452280 0.500071830 H8 H 0.856135190 -0.070874330 0.099877970 #END data_NPL2016_0K_CUMMIG02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 9.2148 _cell_length_b 4.2524 _cell_length_c 7.1281 _cell_angle_alpha 90.0 _cell_angle_beta 109.2918 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054085020 0.024278710 0.084893760 C2 C 0.212131080 0.125318430 0.191871800 C3 C 0.104447630 0.009123730 0.302672320 C4 C -0.054131100 -0.024300680 -0.084812840 C5 C -0.212265220 -0.124762310 -0.191826250 C6 C -0.104349620 -0.009749000 -0.302600880 H1 H 0.238932070 0.374627140 0.199032320 H2 H 0.306534460 -0.026701510 0.190784570 H3 H 0.127994200 -0.219417800 0.374313120 H4 H 0.060789410 0.182237990 0.382543580 H5 H -0.239460640 -0.373877850 -0.198849760 H6 H -0.306445710 0.028028310 -0.190900590 H7 H -0.127642690 0.218529970 -0.374624360 H8 H -0.060747910 -0.183572900 -0.382085990 #END data_NPL2016_0K_CUNKAY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.618 _cell_length_b 9.0627 _cell_length_c 21.5741 _cell_angle_alpha 90.0 _cell_angle_beta 104.1066 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.338442300 0.507607420 0.396548760 N2 N 0.237968920 0.312905300 0.361641910 C1 C 0.251037670 0.450318690 0.386695230 C2 C 0.175510590 0.530867740 0.402384020 C3 C 0.194964390 0.672466130 0.427800410 C4 C 0.284691990 0.731241850 0.436794190 C5 C 0.353479950 0.642703910 0.420538440 C6 C 0.082077500 0.464363190 0.394586800 C7 C 0.311038150 0.221891770 0.348575880 C8 C 0.326613660 0.221874940 0.287128340 C9 C 0.395421400 0.127856130 0.274546720 C10 C 0.448803330 0.036047150 0.321622960 C11 C 0.432087140 0.039814110 0.382558260 C12 C 0.363864100 0.132211270 0.397039670 C13 C 0.270991640 0.323139700 0.236389100 C14 C 0.524526180 -0.061995430 0.307370530 C15 C 0.347922570 0.137842560 0.463353830 O1 O 0.023393070 0.545312040 0.420865000 O2 O 0.056192030 0.347488090 0.367994870 H1 H 0.138718430 0.734376620 0.440233570 H2 H 0.301558390 0.840834580 0.456050110 H3 H 0.425220710 0.683361070 0.427320530 H4 H -0.038276490 0.499885600 0.409284110 H5 H 0.171475800 0.272043790 0.352760290 H6 H 0.407860390 0.126892910 0.226954110 H7 H 0.473198500 -0.030564250 0.419804350 H8 H 0.195525100 0.298300000 0.225527350 H9 H 0.294399910 0.313110800 0.192260650 H10 H 0.279626570 0.437984230 0.252213030 H11 H 0.505962490 -0.099650160 0.257779500 H12 H 0.536359860 -0.159042390 0.338312310 H13 H 0.591675920 -0.002803550 0.314975730 H14 H 0.392286300 0.057580440 0.494565740 H15 H 0.274292710 0.115653780 0.463020110 H16 H 0.364866830 0.247493550 0.484183640 N3 N 0.159809310 0.589755380 0.602719340 N4 N 0.244723480 0.374532440 0.605140490 C16 C 0.241798740 0.523999350 0.601117150 C17 C 0.322520880 0.608171120 0.596164780 C18 C 0.313020040 0.761515220 0.591361120 C19 C 0.228066060 0.827779480 0.592333300 C20 C 0.154157270 0.735595800 0.598352370 C21 C 0.412275630 0.536128340 0.596256420 C22 C 0.176477370 0.288036100 0.626631380 C23 C 0.174834270 0.292047640 0.691367230 C24 C 0.109737030 0.203951930 0.711748540 C25 C 0.046995260 0.112417310 0.669666430 C26 C 0.050410850 0.110903100 0.605717460 C27 C 0.114243970 0.197891530 0.583175130 C28 C 0.241617620 0.390033580 0.737770120 C29 C -0.022247530 0.016358310 0.692740390 C30 C 0.113923390 0.194146980 0.513255720 O3 O 0.480822260 0.631701390 0.590535430 O4 O 0.428046800 0.403979960 0.602051130 H17 H 0.373335770 0.826576030 0.587338880 H18 H 0.218849640 0.946169060 0.588863990 H19 H 0.086240840 0.782458430 0.599809340 H20 H 0.540129110 0.579393950 0.598185600 H21 H 0.308447540 0.329341010 0.605646800 H22 H 0.108075200 0.206752190 0.761757430 H23 H 0.001830960 0.040928710 0.572166600 H24 H 0.314804260 0.370797230 0.736054710 H25 H 0.235908900 0.369898620 0.786542740 H26 H 0.226035160 0.506419240 0.726706710 H27 H -0.023182450 0.042603130 0.741961010 H28 H -0.004126120 -0.100522970 0.691011990 H29 H -0.093813680 0.030341610 0.662954800 H30 H 0.126629350 0.082237740 0.498280550 H31 H 0.167744880 0.266508190 0.502892350 H32 H 0.045407670 0.229596820 0.484012100 #END data_NPL2016_0K_CUNKAY02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.4282 _cell_length_b 14.3232 _cell_length_c 10.5604 _cell_angle_alpha 90.0 _cell_angle_beta 100.4809 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.811835830 0.125834400 0.315597560 N2 N 0.598796230 0.042172400 0.281749540 C1 C 0.743260190 0.044226440 0.284877760 C2 C 0.820029410 -0.037633230 0.258402610 C3 C 0.968741790 -0.030024040 0.263651530 C4 C 1.037738200 0.054547500 0.293849310 C5 C 0.953049560 0.129840490 0.319124580 C6 C 0.745308370 -0.126652310 0.227297800 C7 C 0.517852500 0.113268740 0.330715270 C8 C 0.545168590 0.136828900 0.461843590 C9 C 0.459536060 0.205228910 0.504293820 C10 C 0.348092970 0.249623920 0.421044930 C11 C 0.322273680 0.223575660 0.291699410 C12 C 0.406034850 0.156153740 0.244803370 C13 C 0.662483660 0.089722730 0.555752930 C14 C 0.259261110 0.324479680 0.469927620 C15 C 0.378079690 0.130127720 0.104186570 O1 O 0.835432310 -0.198712750 0.217854010 O2 O 0.615110890 -0.138671390 0.211321690 H1 H 1.028100620 -0.091328110 0.243918890 H2 H 1.152619800 0.062465840 0.298247450 H3 H 1.002313990 0.197636420 0.343715260 H4 H 0.778457300 -0.254363410 0.195239070 H5 H 0.550552070 -0.019147180 0.250900940 H6 H 0.479811490 0.223579950 0.605748600 H7 H 0.235500120 0.256814570 0.225384940 H8 H 0.670636050 0.015716460 0.533223660 H9 H 0.642255030 0.096018730 0.653896310 H10 H 0.767156830 0.121337710 0.551862620 H11 H 0.230987300 0.304908370 0.562259650 H12 H 0.159404400 0.337708710 0.401931260 H13 H 0.318930570 0.390363160 0.484558610 H14 H 0.282874600 0.166156550 0.052672510 H15 H 0.360177900 0.055110370 0.089998940 H16 H 0.470364080 0.148253220 0.059493110 #END data_NPL2016_0K_CYVTPA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,+z 3 1/2+x,+y,1/2+z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 +x,1/2+y,-z 7 1/2-x,-y,1/2-z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8012 _cell_length_b 26.982 _cell_length_c 8.8377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 99.7404 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.194226980 0.353354350 0.772132100 N2 N 0.210142090 0.595959400 1.105916850 N3 N 0.419455010 0.630376050 1.327105960 N4 N 0.516043470 0.496286670 1.185374570 C1 C 0.257029580 0.567484580 1.103864230 C2 C 0.315315690 0.532073630 1.101322480 C3 C 0.391610520 0.546903440 1.178413080 C4 C 0.406982390 0.592994240 1.260504440 C5 C 0.460222460 0.518991070 1.182241120 C6 C 0.285905450 0.485613400 1.020218740 C7 C 0.326140370 0.442770750 1.029289910 C8 C 0.295842180 0.399687230 0.949148830 C9 C 0.222936560 0.396511030 0.854835250 C10 C 0.182335750 0.439139370 0.844975050 C11 C 0.212852660 0.482024330 0.925877360 C12 C 0.109765510 0.342770780 0.709897780 C13 C 0.098176530 0.324295370 0.562337840 C14 C 0.015888120 0.312215960 0.502491740 C15 C -0.055368010 0.318393290 0.588757760 C16 C -0.043781950 0.336341740 0.736436340 C17 C 0.038219640 0.348081030 0.797658270 C18 C 0.249681070 0.317589730 0.743301590 C19 C 0.328865720 0.332634660 0.672676290 C20 C 0.381871680 0.297461930 0.644046120 C21 C 0.355711100 0.247241370 0.683893670 C22 C 0.276254100 0.232291770 0.753111260 C23 C 0.223291510 0.267343880 0.783391180 H1 H 0.380835930 0.442521510 1.102059990 H2 H 0.327596350 0.367433540 0.960946940 H3 H 0.127482130 0.438472780 0.771584000 H4 H 0.180440980 0.514098120 0.914213440 H5 H 0.153620810 0.319511230 0.495459310 H6 H 0.007563620 0.298103180 0.387731580 H7 H -0.119374260 0.309056500 0.541690790 H8 H -0.098832820 0.340654140 0.805226240 H9 H 0.047048060 0.361122060 0.913346310 H10 H 0.348407680 0.371670900 0.641038160 H11 H 0.443369520 0.309275200 0.589464510 H12 H 0.396982770 0.219900670 0.660956370 H13 H 0.255637660 0.193305650 0.784530830 H14 H 0.161476770 0.256138880 0.837327150 #END data_NPL2016_0K_CYVTPA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.3003 _cell_length_b 14.6087 _cell_length_c 21.5176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.067068790 0.395570880 0.267473730 N2 N -0.264691870 0.683351140 0.064213100 N3 N -0.076645870 0.750636980 -0.074464220 N4 N 0.224261690 0.587853110 -0.016193020 C1 C -0.170545390 0.652922510 0.061902440 C2 C -0.053406370 0.615044200 0.059023520 C3 C 0.011019200 0.640208390 0.007032420 C4 C -0.037390430 0.701189610 -0.037964610 C5 C 0.128587950 0.611345570 -0.005767070 C6 C -0.018839710 0.558328090 0.111321610 C7 C 0.090574960 0.511774400 0.115573270 C8 C 0.118402200 0.458731720 0.166355560 C9 C 0.038572650 0.448737590 0.216402210 C10 C -0.070909060 0.494749270 0.212642600 C11 C -0.098297570 0.547374360 0.161575220 C12 C 0.153742780 0.324604860 0.264019050 C13 C 0.149042790 0.259240470 0.216698570 C14 C 0.233202750 0.189859600 0.214461560 C15 C 0.321184410 0.184450100 0.259687210 C16 C 0.324762780 0.249117630 0.307245200 C17 C 0.241667920 0.319253300 0.309444030 C18 C 0.007420460 0.407498960 0.325510880 C19 C -0.047186500 0.332755430 0.353931150 C20 C -0.103823510 0.343979700 0.410811100 C21 C -0.107065480 0.429635650 0.439247260 C22 C -0.052577640 0.504166780 0.410696220 C23 C 0.005252240 0.493265970 0.354117560 H1 H 0.155594430 0.517313740 0.079124910 H2 H 0.203457080 0.425001290 0.168202270 H3 H -0.134475870 0.487822920 0.249871050 H4 H -0.183825270 0.580636790 0.160065480 H5 H 0.079707260 0.263130840 0.182061340 H6 H 0.229237520 0.139415870 0.177607500 H7 H 0.386289770 0.130093720 0.257946470 H8 H 0.392911480 0.245375020 0.342573000 H9 H 0.244021950 0.369842060 0.346200270 H10 H -0.044421490 0.266490840 0.331422090 H11 H -0.146153130 0.285798070 0.432740590 H12 H -0.151585530 0.438243880 0.483444530 H13 H -0.054120200 0.570832320 0.432745790 H14 H 0.048659480 0.550653800 0.331851920 #END data_NPL2016_0K_DADDER # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9795 _cell_length_b 8.0164 _cell_length_c 19.3846 _cell_angle_alpha 90.0 _cell_angle_beta 105.4169 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182428500 0.378953120 0.250817940 C2 C 0.259089620 0.445450960 0.301904050 C3 C 0.270818480 0.419983300 0.374610570 C4 C 0.205868190 0.327386860 0.398108040 C5 C 0.129360110 0.260937980 0.348174780 C6 C 0.117273780 0.285900730 0.275383930 C7 C 0.175587400 0.409630550 0.175620670 C8 C 0.114300890 0.351452750 0.116685550 C9 C -0.009793100 0.204430200 0.049821510 C10 C 0.038523610 0.281077330 0.000941280 C11 C 0.018301310 0.272600570 -0.073211900 C12 C 0.076299480 0.357856620 -0.106392570 C13 C 0.152311890 0.448556090 -0.065695940 C14 C 0.172243500 0.456405990 0.008521030 C15 C 0.114091050 0.370868590 0.041864190 O1 O 0.039641040 0.251631100 0.119060000 O2 O -0.077111090 0.118215630 0.039369810 H1 H 0.309849500 0.517658920 0.283865360 H2 H 0.330527490 0.472318300 0.412935690 H3 H 0.214713590 0.307222110 0.454809680 H4 H 0.078528570 0.188939770 0.366123360 H5 H 0.057745260 0.233767000 0.237263710 H6 H 0.230341730 0.485772250 0.164997340 H7 H -0.040743020 0.201705550 -0.103431880 H8 H 0.063023620 0.354612310 -0.164096270 H9 H 0.196484740 0.513966750 -0.092832310 H10 H 0.231198260 0.527015850 0.039073890 C16 C 0.833879390 0.451934350 0.401899310 C17 C 0.754425630 0.551448290 0.377239440 C18 C 0.734167590 0.626505480 0.310326610 C19 C 0.792962110 0.603586480 0.266222350 C20 C 0.871899650 0.505000040 0.289786320 C21 C 0.892540010 0.429621640 0.356657370 C22 C 0.850774820 0.379004700 0.472930100 C23 C 0.923414330 0.290142530 0.510938780 C24 C 1.064165780 0.158755720 0.536819040 C25 C 1.029277140 0.153436800 0.600910410 C26 C 1.069472660 0.084883310 0.667809860 C27 C 1.020894650 0.097813210 0.719516070 C28 C 0.934475500 0.177774470 0.703891690 C29 C 0.894671540 0.246346980 0.636852250 C30 C 0.943372560 0.233455440 0.584935050 O3 O 0.996943360 0.243430600 0.484356350 O4 O 1.133567600 0.106903960 0.525293910 H11 H 0.708424950 0.569654770 0.411389630 H12 H 0.672581760 0.702779330 0.292558280 H13 H 0.777423090 0.661894180 0.213939850 H14 H 0.917864840 0.486540120 0.255688840 H15 H 0.953854600 0.353529910 0.374260210 H16 H 0.798881690 0.406086680 0.501177730 H17 H 1.136275120 0.023891750 0.678574040 H18 H 1.049682360 0.046002360 0.772364920 H19 H 0.897976030 0.186226780 0.745119900 H20 H 0.827925340 0.307638280 0.625742470 #END data_NPL2016_0K_DADDER01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1238 _cell_length_b 8.7907 _cell_length_c 8.9144 _cell_angle_alpha 93.1935 _cell_angle_beta 96.3798 _cell_angle_gamma 94.2451 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.095697220 0.873724860 0.172655920 O2 O 0.398012850 0.916041440 0.285923080 C1 C 0.238892420 0.952106560 0.274789040 C2 C 0.148976610 1.074212860 0.352858780 C3 C 0.227795150 1.184003070 0.464836620 C4 C 0.108893000 1.287165270 0.519437520 C5 C -0.083537290 1.279164500 0.462383970 C6 C -0.161601950 1.168935300 0.350357350 C7 C -0.042401000 1.065395020 0.295493820 C8 C -0.075005190 0.937841740 0.181535170 C9 C -0.237007980 0.884276940 0.097115290 C10 C -0.274432480 0.752911110 -0.011695160 C11 C -0.464327140 0.706211260 -0.065155910 C12 C -0.510869640 0.580510870 -0.167361690 C13 C -0.368215350 0.498449030 -0.219035340 C14 C -0.179233020 0.543455390 -0.167368570 C15 C -0.131829200 0.668838940 -0.064858500 H1 H 0.376725700 1.187821220 0.507044100 H2 H 0.164561530 1.374634030 0.606688450 H3 H -0.173273760 1.360923870 0.506794630 H4 H -0.310424100 1.164475440 0.307639140 H5 H -0.359287210 0.945462040 0.118096040 H6 H -0.575878140 0.769821430 -0.025297350 H7 H -0.658245520 0.546539500 -0.206738060 H8 H -0.403896470 0.400337980 -0.298910150 H9 H -0.067592010 0.480177820 -0.207271720 H10 H 0.014994090 0.702202240 -0.025237350 #END data_NPL2016_0K_DAFBIV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.0158 _cell_length_b 10.9271 _cell_length_c 13.132 _cell_angle_alpha 90.0 _cell_angle_beta 94.6013 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.403912220 0.608410440 0.556450220 C1 C 0.364603610 0.723924640 0.643855210 C2 C 0.497576600 0.839173980 0.525944270 C3 C 0.540822940 0.708704320 0.499667340 C4 C 0.276393000 0.710600220 0.722616720 N1 N 0.437628600 0.830231500 0.625633050 N2 N 0.215458580 0.596452570 0.747416630 O1 O 0.229753290 0.508604520 0.689007800 O2 O 0.149975250 0.590517990 0.826040820 H1 H 0.404515500 0.907758180 0.658900730 H2 H 0.414392110 0.875178600 0.467958490 H3 H 0.593796530 0.900170370 0.530773850 H4 H 0.535331550 0.692831400 0.417651770 H5 H 0.651510030 0.685601380 0.533752320 H6 H 0.255644500 0.783207760 0.775230770 #END data_NPL2016_0K_DAFBIV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.7996 _cell_length_b 5.2531 _cell_length_c 24.0698 _cell_angle_alpha 90.0 _cell_angle_beta 91.4964 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.427829450 0.224285530 0.032513430 C1 C 0.259346220 0.133532650 0.001666590 C2 C 0.166863290 0.360471530 0.012126880 C3 C 0.349687410 0.446514880 0.076293110 C4 C 0.415364450 0.594114160 0.114984850 N1 N 0.211232650 0.453167010 0.066979700 N2 N 0.557786470 0.578420640 0.124933850 O1 O 0.607511390 0.710745630 0.162513000 O2 O 0.625261590 0.433437340 0.095554590 H1 H 0.223317010 -0.036916670 0.022555480 H2 H 0.271151670 0.094997820 -0.042366680 H3 H 0.059499950 0.305621460 0.012719980 H4 H 0.180089760 0.506887330 -0.019833270 H5 H 0.161123230 0.604461920 0.082452670 H6 H 0.364152990 0.729194140 0.140956270 S2 S 0.107234750 0.362946700 0.234035620 C5 C 0.049081870 0.652771510 0.270494280 C6 C -0.097622140 0.703962740 0.250264360 C7 C -0.028817460 0.385150300 0.185161670 C8 C -0.050104930 0.225528380 0.141155020 N3 N -0.109807700 0.590302410 0.195007100 N4 N 0.041601910 0.027565170 0.128951230 O3 O 0.018750280 -0.097252010 0.086408830 O4 O 0.139967550 -0.011349990 0.161458020 H7 H 0.116744760 0.809001810 0.259845080 H8 H 0.055962660 0.619299010 0.315085060 H9 H -0.119070680 0.907584730 0.247808350 H10 H -0.170214650 0.616353750 0.278483020 H11 H -0.201098000 0.600568970 0.174717530 H12 H -0.134051120 0.245437120 0.111624340 #END data_NPL2016_0K_DAKFUQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9935 _cell_length_b 13.3102 _cell_length_c 7.2004 _cell_angle_alpha 90.0 _cell_angle_beta 103.1523 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.008753040 0.373044700 0.231129860 S2 S 0.224928590 0.237812560 0.353677780 S3 S 0.217925730 0.078787000 0.357940910 C1 C 0.062437400 0.256637120 0.267688450 C2 C -0.005806850 0.164643380 0.240872480 C3 C 0.054003870 0.074411030 0.276131360 C4 C -0.004970550 -0.024771190 0.248953050 C5 C -0.131188680 -0.035438520 0.153215130 C6 C -0.187853050 -0.128455350 0.129240380 C7 C -0.120586270 -0.215031570 0.200882030 C8 C 0.004681790 -0.206181120 0.296668420 C9 C 0.060527950 -0.112005150 0.319896680 C10 C -0.117866090 -0.394040150 0.220587650 O1 O -0.184493130 -0.302583410 0.170406980 H1 H -0.106157150 0.169526050 0.192894660 H2 H -0.185032020 0.029721380 0.093833780 H3 H -0.284548290 -0.136746540 0.054461670 H4 H 0.058760360 -0.271380970 0.354649200 H5 H 0.157126050 -0.106923240 0.397514800 H6 H -0.084674290 -0.400931460 0.375385840 H7 H -0.039012490 -0.400030770 0.151902290 H8 H -0.184567820 -0.453769660 0.169089640 #END data_NPL2016_0K_DAKFUQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.8093 _cell_length_b 11.2793 _cell_length_c 15.331 _cell_angle_alpha 90.0 _cell_angle_beta 126.4839 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.231910410 0.458534810 0.211043040 S2 S 0.287525530 0.467310770 0.111903910 S3 S 0.248255040 0.651149600 0.350104920 C1 C 0.332570900 0.615963650 0.146602350 C2 C 0.319722770 0.668078350 0.218974660 C3 C 0.271256430 0.604746290 0.262285610 C4 C 0.378380810 0.672398800 0.094583720 C5 C 0.395873950 0.608576210 0.027501590 C6 C 0.438683720 0.661670950 -0.022585930 C7 C 0.465437370 0.782333410 -0.006214120 C8 C 0.448146600 0.847906840 0.060417530 C9 C 0.405458140 0.794030430 0.109510200 C10 C 0.529383470 0.781152360 -0.117075770 O1 O 0.506839650 0.843510520 -0.051171450 H1 H 0.346013190 0.758239300 0.246228640 H2 H 0.376574760 0.514731960 0.014006480 H3 H 0.451196830 0.608555760 -0.073243580 H4 H 0.468675680 0.941390700 0.071736920 H5 H 0.392199590 0.847440090 0.159573980 H6 H 0.595811400 0.715256660 -0.069577680 H7 H 0.557841670 0.847920680 -0.146924570 H8 H 0.453735150 0.738220300 -0.185926770 #END data_NPL2016_0K_DAMPEO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.4105 _cell_length_b 9.4583 _cell_length_c 11.185 _cell_angle_alpha 90.0 _cell_angle_beta 99.519 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.278015940 0.183847120 0.920068360 O2 O 0.184803810 0.392616410 0.892641150 C1 C 0.187732540 0.267512970 0.866881090 C2 C 0.001240450 0.265171720 0.709965340 C3 C 0.098093250 0.191832700 0.781596290 C4 C 0.107079810 0.046216100 0.763815100 C5 C -0.110747770 0.487925200 0.663640200 C6 C -0.066618400 0.058720030 0.614414250 C7 C -0.178133900 0.686465020 0.534710180 C8 C -0.296509560 0.656546750 0.542787000 C9 C 0.023752810 -0.023033900 0.680043390 C10 C -0.086203350 0.602539310 0.593285100 C11 C -0.319761750 0.539828450 0.611802100 C12 C -0.395716330 0.748729890 0.479806990 C13 C -0.228391640 0.456282020 0.671942340 N1 N -0.015248280 0.405730500 0.725261110 N2 N -0.078607270 0.196938760 0.628073920 H1 H 0.180096040 -0.010448490 0.816836870 H2 H -0.133407970 0.009547550 0.546526180 H3 H -0.157630920 0.775626250 0.480717640 H4 H 0.028287820 -0.135715850 0.664956400 H5 H 0.005195150 0.625039180 0.584764230 H6 H -0.411000180 0.513921790 0.618771320 H7 H -0.482148740 0.698578110 0.478035950 H8 H -0.384984180 0.770929450 0.386301470 H9 H -0.397611740 0.850540600 0.526058290 H10 H -0.247667910 0.365841170 0.724622980 H11 H 0.049464240 0.455407260 0.783286910 H12 H 0.318077980 0.232196300 0.991398930 #END data_NPL2016_0K_DAMPEO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.6731 _cell_length_b 10.7757 _cell_length_c 14.8941 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160994540 0.804052150 0.014807000 C2 C 0.079997790 0.748808530 -0.020961480 C3 C -0.127696050 0.487110340 -0.230563670 C4 C -0.009607030 0.876487040 0.065578920 C5 C 0.251601760 0.763248330 -0.014212030 C6 C 0.010829780 0.602753550 -0.129779060 C7 C 0.150911010 0.898357590 0.078418230 C8 C -0.122971720 0.616443330 -0.223206610 C9 C -0.054548040 0.674146700 -0.174306610 C10 C -0.061003320 0.417098670 -0.187082470 C11 C 0.007339630 0.473835350 -0.136935780 C12 C 0.064822790 0.935793510 0.105168820 C13 C -0.203326900 0.425976650 -0.282907800 O1 O 0.320037050 0.835077850 0.017639140 O2 O 0.267657750 0.672906720 -0.060945500 N1 N 0.085065430 0.657590570 -0.083814560 N2 N -0.003253590 0.786954630 0.004797690 H1 H -0.078620510 0.902749720 0.084162170 H2 H 0.211517330 0.940909660 0.106000930 H3 H -0.173457730 0.673088630 -0.257190550 H4 H -0.051745320 0.774180210 -0.169626820 H5 H -0.062528050 0.316681910 -0.192031020 H6 H 0.058302970 0.418257840 -0.102857230 H7 H 0.055071490 1.008238430 0.154508440 H8 H -0.266440740 0.423038370 -0.243697770 H9 H -0.185836540 0.330639250 -0.300789690 H10 H -0.218053510 0.476575500 -0.344833180 H11 H 0.148668690 0.623731690 -0.094502890 H12 H 0.376920160 0.791523200 0.008818130 #END data_NPL2016_0K_DAVVUR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.5612 _cell_length_b 8.0717 _cell_length_c 6.4393 _cell_angle_alpha 101.9058 _cell_angle_beta 104.7547 _cell_angle_gamma 92.2521 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900789110 0.936970230 0.697645410 C2 C 0.883654990 0.811306210 0.502338720 C3 C 0.794382220 0.824690980 0.309293290 C4 C 0.773370010 0.687651350 0.101982330 C5 C 0.720580920 0.965380430 0.309713050 C6 C 0.733955080 1.095357790 0.495457920 C7 C 0.652344590 1.248946480 0.491090360 C8 C 0.743806130 1.414159790 0.537477560 C9 C 0.553655430 1.232329390 0.264448100 C10 C 0.572413600 1.261681450 0.663229640 C11 C 0.826852400 1.077248330 0.687253730 C12 C 0.940319830 1.220254000 1.063647280 C13 C 0.991422040 0.933798860 0.908880430 C14 C 1.100130820 1.063703580 1.301518180 C15 C 1.117087640 1.189495230 1.496660400 C16 C 1.205252520 1.175406970 1.690433560 C17 C 1.225771230 1.312167130 1.897881160 C18 C 1.278337880 1.034063690 1.690784210 C19 C 1.265734920 0.904516130 1.504882990 C20 C 1.345746660 0.749544380 1.510813990 C21 C 1.252712530 0.585052430 1.459303190 C22 C 1.441637690 0.763926840 1.739420510 C23 C 1.428500060 0.736908780 1.342733800 C24 C 1.173720830 0.923164030 1.312391470 C25 C 1.062231470 0.781441490 0.934511650 C26 C 1.010229260 1.067295320 1.089837390 O1 O 0.845976080 1.207179660 0.869449970 O2 O 0.957492660 1.354413520 1.195018110 O3 O 1.155716640 0.794078250 1.129603420 O4 O 1.046187980 0.647839510 0.802307250 H1 H 0.939852840 0.702937530 0.505985600 H2 H 0.751936450 0.741030310 -0.044534540 H3 H 0.690045520 0.595830800 0.084248610 H4 H 0.859803070 0.617583640 0.104214560 H5 H 0.650840420 0.972430020 0.157140630 H6 H 0.817384270 1.434672420 0.695491360 H7 H 0.794682020 1.409305100 0.408479230 H8 H 0.685649280 1.523318430 0.538602080 H9 H 0.602622420 1.225378700 0.132889370 H10 H 0.482640820 1.120333590 0.222378920 H11 H 0.498733100 1.344264730 0.268154420 H12 H 0.510720000 1.142977270 0.635506020 H13 H 0.635774600 1.289088860 0.830816380 H14 H 0.508031110 1.363865050 0.648080640 H15 H 1.061407110 1.298301190 1.492461650 H16 H 1.243717880 1.258110710 2.043773630 H17 H 1.311083840 1.401832800 1.919183280 H18 H 1.140454570 1.384731980 1.892956860 H19 H 1.347059560 1.026300330 1.844035120 H20 H 1.181195760 0.565801670 1.299383950 H21 H 1.199381190 0.589699510 1.585068190 H22 H 1.310122020 0.475236400 1.459746400 H23 H 1.390454670 0.770836750 1.868165600 H24 H 1.513760900 0.875088680 1.784966940 H25 H 1.495522530 0.651102580 1.736580620 H26 H 1.491920180 0.854773620 1.374451320 H27 H 1.366909970 0.711938240 1.173996620 H28 H 1.491315070 0.633140060 1.357980580 #END data_NPL2016_0K_DAVVUR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.7012 _cell_length_b 6.9544 _cell_length_c 7.4148 _cell_angle_alpha 104.994 _cell_angle_beta 90.5862 _cell_angle_gamma 105.6093 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001221890 0.726914280 0.862744850 C2 C -0.081094470 0.525930260 0.780688880 C3 C -0.029902410 0.364932730 0.697767140 C4 C -0.118305940 0.151220110 0.605616660 C5 C 0.105578800 0.403729100 0.696464600 C6 C 0.192584540 0.597444270 0.777170840 C7 C 0.340947150 0.633897660 0.778132410 C8 C 0.375948490 0.433304650 0.681978120 C9 C 0.404392540 0.708118260 0.981613100 C10 C 0.399210310 0.796457480 0.671477140 C11 C 0.136171540 0.755842340 0.861383810 C12 C 0.183970300 1.111677460 1.053698440 C13 C -0.043141760 0.906549890 0.951743870 C14 C 0.043082800 1.095017870 1.043211740 C15 C -0.184278740 0.888531710 0.945275100 C16 C -0.001251510 1.274128030 1.133852090 C17 C 0.081166270 1.474785710 1.216912880 C18 C -0.136128260 1.244744230 1.136993020 C19 C 0.030075950 1.635288330 1.301636420 C20 C -0.192451970 1.402710220 1.222857040 C21 C 0.118427580 1.848680840 1.394959980 C22 C -0.105394440 1.596258810 1.303878860 C23 C -0.340778580 1.365787820 1.223651160 C24 C -0.375724260 1.566061870 1.321062610 C25 C -0.405226290 1.291834820 1.020762160 C26 C -0.398034450 1.202786490 1.330303210 O1 O 0.219814860 0.946180280 0.946940370 O2 O 0.270055920 1.255045670 1.145777590 O3 O -0.219769220 1.053996030 1.052789990 O4 O -0.271108260 0.742413890 0.858795930 H1 H -0.184969150 0.499594180 0.781260520 H2 H -0.136060510 0.129053870 0.454923770 H3 H -0.075584240 0.030486840 0.623316220 H4 H -0.212671080 0.127261240 0.664039320 H5 H 0.143297010 0.275441530 0.630839350 H6 H 0.340992950 0.312671330 0.753866040 H7 H 0.337071570 0.371804220 0.535192600 H8 H 0.481822850 0.466806310 0.685181170 H9 H 0.388442670 0.854167320 1.058652480 H10 H 0.365078800 0.591887740 1.056792000 H11 H 0.509367240 0.729419210 0.979991160 H12 H 0.358978490 0.741307310 0.525178150 H13 H 0.380591440 0.944676850 0.734795250 H14 H 0.504697570 0.822230390 0.673034260 H15 H 0.185029270 1.501284280 1.215655450 H16 H 0.134504500 1.870731100 1.545918610 H17 H 0.076556430 1.969796740 1.375871490 H18 H 0.213489840 1.872160980 1.338594610 H19 H -0.143031320 1.724206470 1.370856120 H20 H -0.341511780 1.686985190 1.249273460 H21 H -0.336113510 1.627309690 1.467531520 H22 H -0.481571780 1.532251400 1.319083760 H23 H -0.389786530 1.145541590 0.943293380 H24 H -0.366286300 1.407947160 0.945322040 H25 H -0.510115520 1.270936530 1.023552850 H26 H -0.357185630 1.257829440 1.476309900 H27 H -0.379317340 1.054809870 1.266299400 H28 H -0.503520310 1.176610170 1.329779210 #END data_NPL2016_0K_DAWBEI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.8243 _cell_length_b 15.8488 _cell_length_c 10.4793 _cell_angle_alpha 90.0 _cell_angle_beta 98.7331 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728425230 0.065643500 0.453807850 C2 C 0.844465010 0.031648450 0.366489370 C3 C 1.003480840 0.078853890 0.337464840 C4 C 1.084396850 -0.025428050 0.189801040 C5 C 1.048919490 0.158077960 0.393902660 C6 C 0.938313580 0.194003510 0.481427440 C7 C 0.987787600 0.280106190 0.544803810 C8 C 1.178929880 0.317237410 0.507100850 C9 C 0.814956110 0.341516400 0.501310140 C10 C 1.019002440 0.270861450 0.693285380 C11 C 0.780022300 0.144974320 0.507979620 C12 C 0.512984260 0.108056480 0.596153870 C13 C 0.554896130 0.036847080 0.508310700 C14 C 0.441163360 -0.035143840 0.491798770 C15 C 0.271553590 -0.065101020 0.549451150 C16 C 0.475647610 -0.104125920 0.398210330 C17 C 0.165512150 -0.034138110 0.644459500 C18 C 0.216270080 -0.143328960 0.492576880 C19 C 0.011427610 -0.082826120 0.677343970 C20 C 0.062435390 -0.193704860 0.522665500 C21 C -0.038931610 -0.160565010 0.617274940 C22 C 0.008543580 -0.278462340 0.456059180 C23 C -0.048810050 0.014618460 0.840535320 C24 C -0.175139690 -0.317998460 0.500636370 C25 C 0.184847000 -0.339787280 0.488535910 C26 C -0.038071430 -0.265495760 0.308454950 O1 O 1.127567400 0.052636290 0.254976840 O2 O 0.651682240 0.170184580 0.591205880 O3 O 0.386567510 0.117595370 0.662706870 O4 O 0.336734320 -0.166175900 0.403171820 O5 O 0.595080920 -0.111617090 0.326114680 O6 O -0.104425630 -0.059064570 0.766307130 H1 H 0.808028920 -0.028810700 0.323446400 H2 H 1.083667990 -0.077748610 0.257952470 H3 H 0.940628470 -0.023225490 0.127108130 H4 H 1.201763410 -0.034944230 0.131638530 H5 H 1.175351080 0.190623470 0.366663120 H6 H 1.306041470 0.275794240 0.535510640 H7 H 1.165486730 0.328996290 0.403355340 H8 H 1.210522780 0.377563290 0.556365720 H9 H 0.790516680 0.348340070 0.396290970 H10 H 0.677706730 0.319378840 0.531314650 H11 H 0.849219330 0.403768390 0.543950050 H12 H 0.889992980 0.243684520 0.727456220 H13 H 1.146645120 0.230334750 0.725460520 H14 H 1.048169310 0.332746710 0.738287310 H15 H 0.204331940 0.025599540 0.689283610 H16 H -0.161606300 -0.194242900 0.647522160 H17 H -0.048546990 0.070563440 0.779287220 H18 H 0.098418990 0.007374590 0.897831000 H19 H -0.159251430 0.022042680 0.904463410 H20 H -0.305059130 -0.277201240 0.479150470 H21 H -0.150884460 -0.331672240 0.604064850 H22 H -0.209313780 -0.377594840 0.449723350 H23 H 0.218718460 -0.349916940 0.592742130 H24 H 0.317387100 -0.315678890 0.454613400 H25 H 0.148063350 -0.400837530 0.442398320 H26 H 0.085707250 -0.236907130 0.269958960 H27 H -0.167566450 -0.224692610 0.284144490 H28 H -0.071367660 -0.326272570 0.260683030 #END data_NPL2016_0K_DAWBEI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 1/2+x,-y,1/2-z 4 1/2-x,1/2+y,-z _cell_length_a 10.1972 _cell_length_b 12.4322 _cell_length_c 18.1014 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460326270 0.157573160 0.478993280 C2 C 0.383228300 0.218118450 0.528098640 C3 C 0.358197090 0.325017730 0.510752330 C4 C 0.226163590 0.347968670 0.618365920 C5 C 0.407990130 0.371956910 0.446130300 C6 C 0.485383020 0.314995590 0.396069260 C7 C 0.539406170 0.365048180 0.324915390 C8 C 0.487601860 0.479884230 0.313367920 C9 C 0.690477580 0.368429040 0.329272850 C10 C 0.496216240 0.297316450 0.257599100 C11 C 0.508335780 0.208163310 0.415258140 C12 C 0.590799580 0.041286050 0.408162210 C13 C 0.509363430 0.046930760 0.477786500 C14 C 0.541134410 -0.150439900 0.522821990 C15 C 0.624591160 -0.209249020 0.476065170 C16 C 0.648927780 -0.316335770 0.493190800 C17 C 0.788962210 -0.337036250 0.388602660 C18 C 0.592590910 -0.365100290 0.555438400 C19 C 0.510353050 -0.309444150 0.603688090 C20 C 0.446679540 -0.361706120 0.671463240 C21 C 0.492666900 -0.478510310 0.681501660 C22 C 0.296293430 -0.361442530 0.661830910 C23 C 0.484724870 -0.298451030 0.741722080 C24 C 0.487589750 -0.202584820 0.584522200 C25 C 0.406259440 -0.035395220 0.591987570 C26 C 0.492093330 -0.039798620 0.524002820 O1 O 0.285437520 0.392092080 0.554020180 O2 O 0.585333350 0.139346470 0.373524940 O3 O 0.653573660 -0.030060610 0.381110910 O4 O 0.727167400 -0.381924840 0.451933000 O5 O 0.407459900 -0.134695040 0.625068270 O6 O 0.342569900 0.035707210 0.618654430 H1 H 0.345334950 0.181488890 0.577285650 H2 H 0.299971810 0.319314200 0.657659430 H3 H 0.160045640 0.281589790 0.604465780 H4 H 0.170468670 0.413315150 0.643181290 H5 H 0.383475570 0.455302500 0.436471870 H6 H 0.527021560 0.511861780 0.261731680 H7 H 0.517927530 0.534067980 0.357744440 H8 H 0.380667860 0.481538990 0.309571290 H9 H 0.730632880 0.403523810 0.278696230 H10 H 0.731435400 0.287946260 0.335634570 H11 H 0.722501170 0.417554850 0.375993520 H12 H 0.533778860 0.333937060 0.206910970 H13 H 0.389273320 0.294421180 0.253854110 H14 H 0.533134250 0.215284110 0.260575280 H15 H 0.667309430 -0.171278460 0.428645520 H16 H 0.716821980 -0.306156570 0.349138290 H17 H 0.856009780 -0.271908830 0.403887460 H18 H 0.844095840 -0.402444600 0.363480580 H19 H 0.616413870 -0.448634370 0.564869170 H20 H 0.444297330 -0.513042450 0.729837950 H21 H 0.467240570 -0.528616120 0.634002400 H22 H 0.598540670 -0.483394480 0.690259730 H23 H 0.249864840 -0.399614820 0.709570950 H24 H 0.258127590 -0.279859680 0.657004430 H25 H 0.268174130 -0.406437390 0.612423420 H26 H 0.444999590 -0.338889250 0.790480360 H27 H 0.591347880 -0.295080380 0.747646240 H28 H 0.447106040 -0.216499840 0.740503410 #END data_NPL2016_0K_DAXSOM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.1166 _cell_length_b 16.2077 _cell_length_c 17.4052 _cell_angle_alpha 90.0 _cell_angle_beta 97.1797 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249107630 0.177692380 0.815048980 C2 C 0.331617910 0.193915190 0.892720110 C3 C 0.326536840 0.137415020 0.949627920 C4 C 0.247028130 0.060288670 0.938835570 C5 C 0.162479180 0.047020320 0.863908310 C6 C 0.159248680 0.101100100 0.804432260 C7 C 0.244821210 0.004878620 0.999266540 C8 C 0.296451290 0.029438620 1.080043920 C9 C 0.245238450 0.101937730 1.111863300 C10 C 0.292502720 0.123981550 1.187974780 C11 C 0.392986930 0.074939860 1.235187580 C12 C 0.443004260 0.002414680 1.203698040 C13 C 0.394651180 -0.020519850 1.127830670 C14 C 0.194280290 -0.081099430 0.988158170 C15 C 0.214312410 -0.126740200 0.921606630 C16 C 0.160680630 -0.206671680 0.911413290 C17 C 0.084157160 -0.244414720 0.966653260 C18 C 0.064284460 -0.199296540 1.033116680 C19 C 0.118571670 -0.119691860 1.043982440 C20 C 0.421265860 0.273765260 0.905702930 C21 C 0.543356560 0.275961220 0.851655520 C22 C 0.317578290 0.348862360 0.889190810 C23 C 0.496271760 0.281048120 0.989621260 C24 C 0.063523540 0.086594580 0.726791550 C25 C 0.163730880 0.079502640 0.661714860 C26 C -0.046781070 0.158503500 0.709236460 C27 C -0.026283270 0.006297650 0.727340100 C28 C 0.444619030 0.099904140 1.317517260 C29 C 0.027982330 -0.331574970 0.956157520 O1 O 0.254197400 0.226631260 0.761121850 H1 H 0.390189030 0.147321770 1.005355480 H2 H 0.093010300 -0.006980000 0.857636550 H3 H 0.166336570 0.140325700 1.076489880 H4 H 0.250374320 0.180044450 1.211318610 H5 H 0.520819050 -0.036697590 1.239150230 H6 H 0.434469280 -0.077194560 1.104742790 H7 H 0.276816710 -0.100109900 0.878863360 H8 H 0.179337400 -0.240577280 0.859786820 H9 H 0.004699720 -0.226962900 1.076787550 H10 H 0.100428060 -0.085926530 1.095620330 H11 H 0.617905610 0.223281330 0.863079020 H12 H 0.608682280 0.332410280 0.861964110 H13 H 0.495715360 0.274375660 0.791167280 H14 H 0.269091060 0.350060490 0.828851340 H15 H 0.380133510 0.405879990 0.902043300 H16 H 0.228609340 0.347076090 0.925909160 H17 H 0.415601580 0.283051310 1.031112190 H18 H 0.559572680 0.338430620 0.995777860 H19 H 0.573186460 0.230344710 1.005509260 H20 H 0.242989890 0.029074620 0.673907250 H21 H 0.224584290 0.136475620 0.656159130 H22 H 0.096259020 0.066428660 0.606558910 H23 H -0.118649280 0.146191670 0.655287160 H24 H 0.010827740 0.216511780 0.703477700 H25 H -0.116864590 0.164721670 0.755548100 H26 H 0.044912260 -0.047883400 0.737754800 H27 H -0.092083520 -0.001666940 0.670920240 H28 H -0.102501610 0.007497490 0.771108360 H29 H 0.502954440 0.159013400 1.319535690 H30 H 0.519460120 0.054082620 1.346847540 H31 H 0.351192260 0.107211560 1.350728890 H32 H 0.102943040 -0.374844510 0.989680340 H33 H 0.018695330 -0.350496390 0.895560340 H34 H -0.080476000 -0.338283280 0.975983980 #END data_NPL2016_0K_DAXSOM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 16.5354 _cell_length_b 16.8112 _cell_length_c 18.2806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029721740 0.183052070 0.299429170 C2 C 0.023250730 0.196850630 0.379555820 C3 C 0.055745670 0.142973620 0.426097520 C4 C 0.095826020 0.071175470 0.402140970 C5 C 0.102682230 0.059140430 0.324118490 C6 C 0.073256180 0.110815050 0.273939060 C7 C 0.127553490 0.017330000 0.451648000 C8 C 0.140683650 0.038209960 0.529198850 C9 C 0.176760760 0.110571280 0.549464960 C10 C 0.189707770 0.129074620 0.622489580 C11 C 0.167147460 0.076446170 0.678179280 C12 C 0.131957590 0.004116530 0.658016600 C13 C 0.119673640 -0.015174290 0.584973710 C14 C 0.150723350 -0.064107860 0.430120120 C15 C 0.101842350 -0.110251830 0.383888480 C16 C 0.124598250 -0.186783010 0.363968400 C17 C 0.196829890 -0.220167730 0.389101520 C18 C 0.245385960 -0.174392800 0.435589990 C19 C 0.222606700 -0.098274400 0.456348310 C20 C -0.021599560 0.270829930 0.406959560 C21 C -0.110197400 0.269522310 0.380103900 C22 C 0.021236760 0.346313720 0.378126670 C23 C -0.022601170 0.275218470 0.490976900 C24 C 0.085306690 0.098036220 0.191651060 C25 C 0.127819920 0.170659610 0.156970790 C26 C 0.001811450 0.085943430 0.155180910 C27 C 0.137001260 0.024019120 0.175766380 C28 C 0.181686850 0.097106930 0.757284330 C29 C 0.220875300 -0.303631370 0.368478690 O1 O -0.000644800 0.229976610 0.255379650 H1 H 0.048800230 0.150854260 0.484309000 H2 H 0.136667980 0.007910050 0.306342470 H3 H 0.195727710 0.151660690 0.507200640 H4 H 0.218188170 0.185154730 0.636609250 H5 H 0.113978600 -0.037702710 0.700168630 H6 H 0.092517600 -0.071696950 0.570638430 H7 H 0.045011790 -0.086073380 0.364634170 H8 H 0.085421440 -0.221326400 0.328530610 H9 H 0.301889470 -0.198880550 0.455666050 H10 H 0.261150690 -0.063950820 0.492377550 H11 H -0.140732290 0.215484870 0.398782440 H12 H -0.113046140 0.271617940 0.320693270 H13 H -0.142785800 0.320774060 0.402268600 H14 H -0.009278930 0.399335570 0.399184370 H15 H 0.020400760 0.348163270 0.318657610 H16 H 0.084099360 0.347966440 0.396732070 H17 H -0.052757850 0.223801780 0.515421070 H18 H -0.055431690 0.328492710 0.507967200 H19 H 0.038467920 0.278930690 0.513716030 H20 H 0.091128490 0.223994110 0.162269880 H21 H 0.138613790 0.159248010 0.098860630 H22 H 0.186402020 0.181163620 0.183070000 H23 H -0.029189150 0.034580560 0.178921410 H24 H 0.009530360 0.075052800 0.096582030 H25 H -0.036056500 0.138301690 0.162424750 H26 H 0.197709370 0.029171590 0.199025630 H27 H 0.143458780 0.017153670 0.116621630 H28 H 0.109192600 -0.030364410 0.196828290 H29 H 0.154700510 0.053103710 0.793748000 H30 H 0.156100970 0.155273490 0.770753890 H31 H 0.246480390 0.099848760 0.769283260 H32 H 0.190699430 -0.322827890 0.318390770 H33 H 0.204511290 -0.345722200 0.411752090 H34 H 0.286124880 -0.308340120 0.360156180 #END data_NPL2016_0K_DAXTIH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.7604 _cell_length_b 8.1157 _cell_length_c 15.3187 _cell_angle_alpha 99.0355 _cell_angle_beta 101.3671 _cell_angle_gamma 100.3181 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.222517090 0.137682210 0.412674850 C1 C 0.277282190 -0.086817170 0.734954270 C2 C 0.221276920 0.133688320 0.645298390 C3 C 0.233431440 0.086697810 0.484684310 C4 C 0.209296450 0.192994160 0.567106080 C5 C 0.261921290 -0.031547260 0.653543930 C6 C 0.328120240 0.063676820 0.896695610 C7 C 0.304074440 -0.338001520 0.808229520 C8 C 0.545643080 -0.488297060 0.799239420 C9 C 0.367842830 -0.226031890 0.754679090 C10 C 0.212434100 -0.000038960 0.810609910 C11 C 0.035025230 0.022219130 0.798019890 C12 C 0.284727860 -0.135505220 0.572260410 C13 C 0.270414000 -0.083604300 0.491977730 C14 C 0.390194230 -0.467230120 0.829097150 C15 C -0.024487630 0.105143110 0.869167210 C16 C 0.091258730 0.170656310 0.954658910 C17 C 0.525526520 -0.245479320 0.726194780 C18 C 0.268628510 0.148479550 0.967052750 C19 C 0.178501040 0.367796580 0.559357530 C20 C 0.637269410 -0.630147090 0.821557610 C21 C 0.028402460 0.265087830 1.031012490 C22 C 0.612149940 -0.374278300 0.748137070 C23 C 0.284844160 -0.193332460 0.406523810 H1 H 0.207678040 0.214652180 0.705751050 H2 H 0.465562860 0.046731810 0.907771860 H3 H 0.184665290 -0.323467210 0.832558040 H4 H -0.056541970 -0.027770110 0.732131670 H5 H 0.305858800 -0.262852350 0.575788420 H6 H 0.336741570 -0.553126370 0.869622940 H7 H -0.163130010 0.119057460 0.858113200 H8 H 0.582541940 -0.156024050 0.688583660 H9 H 0.361024360 0.198238680 1.032869810 H10 H 0.146214870 0.430518950 0.620633790 H11 H 0.069073520 0.360119510 0.500748410 H12 H 0.297682220 0.447759640 0.547517990 H13 H 0.649891290 -0.639112870 0.892906790 H14 H 0.771713930 -0.610893200 0.808173370 H15 H 0.559832350 -0.753787610 0.780615680 H16 H 0.064583740 0.403371600 1.035238170 H17 H 0.090181410 0.239371800 1.096553350 H18 H -0.117609240 0.229172490 1.021063250 H19 H 0.734754130 -0.385262470 0.725979600 H20 H 0.325449630 -0.310696640 0.419842680 H21 H 0.382119780 -0.123485470 0.375292630 H22 H 0.156306460 -0.226582530 0.356194660 #END data_NPL2016_0K_DAXTIH02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8803 _cell_length_b 17.2576 _cell_length_c 8.2361 _cell_angle_alpha 90.0 _cell_angle_beta 98.3044 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497172800 0.143122950 0.373532180 C2 C 0.508619980 0.222683390 0.439257080 C3 C 0.602886300 0.258695760 0.455001430 C4 C 0.696951620 0.221411380 0.415894680 C5 C 0.685451290 0.142845910 0.354056130 C6 C 0.592282570 0.105218560 0.330663340 C7 C 0.793276300 0.259047600 0.438573230 C8 C 0.799722270 0.344373090 0.442333170 C9 C 0.728593740 0.390129000 0.338393980 C10 C 0.733703850 0.470516780 0.344768780 C11 C 0.809078910 0.508499120 0.455654540 C12 C 0.879902290 0.463019080 0.560102630 C13 C 0.875783390 0.382824780 0.553455180 C14 C 0.893287920 0.216294390 0.460208780 C15 C 0.903788070 0.143836820 0.539251140 C16 C 0.997433410 0.103086920 0.554479860 C17 C 1.084536030 0.132138860 0.490432790 C18 C 1.074443450 0.203978540 0.411489400 C19 C 0.981085640 0.245321280 0.396658990 C20 C 0.412393400 0.259289770 0.488676190 C21 C 0.578803680 0.025612440 0.257815120 C22 C 0.815310820 0.595618320 0.462438610 C23 C 1.185547710 0.086964740 0.506530350 O1 O 0.411733840 0.109774330 0.354879480 H1 H 0.610457290 0.316269700 0.507663020 H2 H 0.753536490 0.115262990 0.316084820 H3 H 0.670575340 0.362080670 0.249404110 H4 H 0.678404270 0.504338300 0.261591510 H5 H 0.938693250 0.491080840 0.648368780 H6 H 0.930771200 0.348996110 0.636713630 H7 H 0.838593550 0.120915930 0.593631920 H8 H 1.003464390 0.047892600 0.618235140 H9 H 1.140562020 0.227686210 0.360036600 H10 H 0.975123170 0.300330280 0.332843880 H11 H 0.426550050 0.319658320 0.524789040 H12 H 0.386347380 0.227605540 0.590577220 H13 H 0.347385640 0.256482320 0.387632880 H14 H 0.649331080 0.006714680 0.209829520 H15 H 0.512320470 0.024369130 0.159107910 H16 H 0.560501710 -0.016262670 0.349402590 H17 H 0.814986530 0.616736770 0.587561020 H18 H 0.749445610 0.622201700 0.383840340 H19 H 0.887757170 0.616368830 0.422196660 H20 H 1.175097410 0.032679330 0.437378380 H21 H 1.212737100 0.071820500 0.634561180 H22 H 1.247503420 0.119934890 0.460631610 #END data_NPL2016_0K_DBXZCP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 24.7802 _cell_length_b 14.3812 _cell_length_c 4.8259 _cell_angle_alpha 90.0 _cell_angle_beta 109.5421 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.249886000 0.704599990 0.847123500 O2 O 0.339486010 0.825426090 0.979271080 N1 N 0.321060050 0.478011110 1.300958740 N2 N 0.448421040 0.635539180 1.488520310 C1 C 0.217843950 0.664663150 0.995874000 C2 C 0.165711030 0.700350140 0.999236720 C3 C 0.135633080 0.653665600 1.154438920 C4 C 0.157040970 0.571775000 1.305585510 C5 C 0.208993280 0.536641010 1.301693790 C6 C 0.240123280 0.582022860 1.148302730 C7 C 0.295988070 0.547550960 1.149350250 C8 C 0.377753840 0.456560670 1.291921480 C9 C 0.423875440 0.475621660 1.590386650 C10 C 0.428188090 0.578236520 1.681966680 C11 C 0.416497080 0.702172860 1.355130020 C12 C 0.434511270 0.768050720 1.169250770 C13 C 0.491755550 0.772885670 1.182943530 C14 C 0.509034330 0.834525180 1.007799120 C15 C 0.468873290 0.893248460 0.815990800 C16 C 0.411858740 0.890800110 0.801405970 C17 C 0.394755240 0.829201480 0.979432010 C18 C 0.294297720 0.831787200 0.704465960 C19 C 0.240269010 0.798512700 0.753319600 H1 H 0.148293730 0.763367090 0.880564920 H2 H 0.095111690 0.681662390 1.155795870 H3 H 0.133368620 0.535841700 1.425497090 H4 H 0.227148090 0.473594190 1.418554900 H5 H 0.315434840 0.586576650 1.012491860 H6 H 0.379428480 0.382954970 1.237619560 H7 H 0.387600530 0.496999380 1.121107340 H8 H 0.414510600 0.434341980 1.759276310 H9 H 0.465303000 0.452901710 1.580238620 H10 H 0.459652860 0.584129400 1.903422620 H11 H 0.386803770 0.602439360 1.692243860 H12 H 0.374376170 0.714885220 1.374916450 H13 H 0.287981730 0.903597200 0.623447930 H14 H 0.304057160 0.788147870 0.541387520 H15 H 0.203720990 0.804463390 0.548918530 H16 H 0.232070530 0.840991440 0.923344240 H17 H 0.521753770 0.725794740 1.332313060 H18 H 0.553483580 0.837096210 1.020414220 H19 H 0.481907300 0.941623830 0.678119420 H20 H 0.380949970 0.937237750 0.654547860 #END data_NPL2016_0K_DBXZCP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.8186 _cell_length_b 15.3757 _cell_length_c 11.085 _cell_angle_alpha 90.0 _cell_angle_beta 94.8414 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.167079740 0.386604170 0.951687960 O2 O 0.150747730 0.274811260 1.136031050 N1 N 0.505235160 0.448580900 1.373669650 N2 N 0.504707910 0.598029360 1.108469240 C1 C 0.346433220 0.428090230 0.882639810 C2 C 0.081029450 0.299898070 0.925875750 C3 C -0.054678730 0.268841610 1.036321380 C4 C 0.066794340 0.269866450 1.250788480 C5 C -0.141691000 0.213218290 1.281857490 C6 C -0.219055030 0.212016710 1.400006490 C7 C -0.090395080 0.267394660 1.487272020 C8 C 0.116138730 0.323930610 1.455780810 C9 C 0.197380920 0.326606910 1.337619300 C10 C 0.416021970 0.386945260 1.304393990 C11 C 0.726948340 0.503046100 1.333495310 C12 C 0.639764870 0.598937640 1.327279760 C13 C 0.409656800 0.617945120 1.226464420 C14 C 0.380343180 0.536361210 1.049738470 C15 C 0.459670830 0.506323730 0.931512100 C16 C 0.647849920 0.552255000 0.866611100 C17 C 0.722809520 0.522051610 0.755743550 C18 C 0.608810650 0.444697860 0.708631220 C19 C 0.420850760 0.397348940 0.771498440 H1 H 0.261532330 0.259130770 0.911139890 H2 H -0.068026110 0.296764310 0.845549320 H3 H -0.233191470 0.309983910 1.052637780 H4 H -0.127007020 0.201765950 1.021455070 H5 H -0.242190230 0.170064000 1.214461290 H6 H -0.380380930 0.167563070 1.423686070 H7 H -0.151058260 0.266255940 1.579155920 H8 H 0.219008920 0.368145840 1.521160550 H9 H 0.496176020 0.375611950 1.216217060 H10 H 0.789373630 0.481920650 1.244990360 H11 H 0.907233690 0.496298640 1.399884970 H12 H 0.822464820 0.638373640 1.311924070 H13 H 0.567121090 0.618157130 1.414252350 H14 H 0.220830140 0.581214960 1.243415240 H15 H 0.358700390 0.687295020 1.228504610 H16 H 0.207919410 0.501199870 1.085680430 H17 H 0.733524140 0.611880940 0.906187440 H18 H 0.868768230 0.558419670 0.706279530 H19 H 0.665742650 0.420624150 0.622185190 H20 H 0.333859910 0.337383470 0.733833540 #END data_NPL2016_0K_DCDHNQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7204 _cell_length_b 5.3795 _cell_length_c 15.3412 _cell_angle_alpha 90.0 _cell_angle_beta 92.7438 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.257217540 0.571378810 0.671904210 Cl2 Cl 0.462051150 0.966595510 0.669853360 C1 C 0.265604660 0.795387890 0.592231610 C2 C 0.171387210 0.794310670 0.523550360 C3 C 0.175086300 0.981659560 0.455272570 C4 C 0.087801060 0.986873290 0.389404230 C5 C 0.091424130 1.168902520 0.322855460 C6 C 0.351923160 0.962046580 0.591391890 C7 C 0.357708160 1.153739300 0.521668040 C8 C 0.265359600 1.158001180 0.454738160 C9 C 0.267408200 1.336512760 0.388132350 C10 C 0.178428700 1.338601000 0.322300460 O1 O 0.094233160 0.638731790 0.525846050 O2 O 0.000270680 0.828738330 0.386072790 O3 O 0.438626030 1.300402990 0.521956260 O4 O 0.347808910 1.510653820 0.384556940 H1 H 0.010972100 0.714193640 0.436099140 H2 H 0.023126350 1.169117410 0.272778790 H3 H 0.406026670 1.476992180 0.431653310 H4 H 0.181696340 1.478685220 0.271814270 #END data_NPL2016_0K_DCDHNQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.0315 _cell_length_b 7.1653 _cell_length_c 9.8377 _cell_angle_alpha 90.0 _cell_angle_beta 102.6752 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.035883550 0.184784700 0.219360630 C2 C 0.004595170 0.246993760 0.071846360 C3 C 0.072329500 0.216591090 -0.018824140 C4 C 0.045392900 0.272814090 -0.158643260 C5 C 0.111385620 0.243575550 -0.246896730 C6 C 0.200487710 0.162161800 -0.197358610 C7 C 0.229281070 0.104857410 -0.056429220 C8 C 0.164862270 0.132036250 0.032623020 C9 C 0.194111970 0.071933800 0.177076710 C10 C 0.123758980 0.103640560 0.268162190 O1 O -0.075933080 0.321213970 0.030620380 O2 O -0.040213560 0.351850020 -0.214136610 O3 O 0.317044020 0.026683990 -0.015528720 O4 O 0.273672310 -0.002850590 0.224652960 Cl1 Cl -0.046760670 0.223089410 0.322532790 Cl2 Cl 0.161672790 0.030483040 0.438232190 H1 H 0.088831900 0.287673370 -0.354426160 H2 H 0.251327220 0.139347770 -0.264092230 H3 H -0.076371630 0.364177500 -0.139010360 H4 H 0.324480190 -0.006417240 0.083803960 #END data_NPL2016_0K_DCHXCS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 8.2515 _cell_length_b 12.4635 _cell_length_c 10.2919 _cell_angle_alpha 90.0 _cell_angle_beta 106.474 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.042354120 0.591796940 0.831839370 O2 O 0.226973200 0.520533720 0.642357130 O3 O 0.258058770 0.336665830 0.381953150 O4 O -0.044379780 0.408090620 0.168231170 O5 O -0.219549450 0.481445620 0.358577570 O6 O -0.257486560 0.664982430 0.617368030 C1 C 0.207493010 0.623090420 0.832043360 C2 C 0.291350530 0.528906130 0.784642450 C3 C 0.295786190 0.434430310 0.585157260 C4 C 0.175377170 0.411332520 0.446446600 C5 C 0.152689500 0.266490070 0.285299000 C6 C -0.065166650 0.676593740 0.849360050 C7 C -0.195587880 0.628997580 0.912240640 C8 C -0.314690110 0.716375030 0.936623830 C9 C -0.399420420 0.777538250 0.805735750 C10 C 0.266851150 0.177506130 0.258163250 C11 C -0.207783150 0.374645560 0.169896200 C12 C -0.294924940 0.466639300 0.218406130 C13 C -0.293354660 0.564935420 0.416049340 C14 C -0.173910860 0.589500140 0.554652560 C15 C -0.152370590 0.734426850 0.715367680 C16 C 0.064382140 0.323807140 0.151180630 C17 C 0.194167400 0.371220750 0.087530100 C18 C 0.313207550 0.283976270 0.062719850 C19 C 0.398541750 0.222818820 0.193523330 C20 C -0.267336450 0.823267400 0.741763050 H1 H 0.281001800 0.646470850 0.935013160 H2 H 0.205534680 0.691202280 0.764128050 H3 H 0.429019520 0.541775590 0.813786000 H4 H 0.265902980 0.455424010 0.834460360 H5 H 0.309609220 0.362522800 0.649100510 H6 H 0.421321100 0.455386400 0.575626000 H7 H 0.144373840 0.485357080 0.387946190 H8 H 0.056541330 0.378713560 0.456535120 H9 H 0.056863860 0.232041830 0.328662750 H10 H 0.010631110 0.736711500 0.919264840 H11 H -0.129520450 0.588511510 1.006588040 H12 H -0.267552190 0.568178150 0.842938900 H13 H -0.410265900 0.680540820 0.978244120 H14 H -0.242594030 0.772857730 1.013227530 H15 H -0.478340670 0.842358720 0.825982720 H16 H -0.482298770 0.723233390 0.733062980 H17 H 0.188141270 0.117602750 0.191084450 H18 H 0.328424620 0.137510560 0.353945420 H19 H -0.282340880 0.350608670 0.067462370 H20 H -0.201916420 0.306074470 0.237933710 H21 H -0.430213350 0.447721430 0.198049520 H22 H -0.283399610 0.539759670 0.161976910 H23 H -0.311569950 0.637154050 0.352284780 H24 H -0.417514560 0.540567840 0.425677690 H25 H -0.142920540 0.516102790 0.614416830 H26 H -0.055075640 0.622007870 0.544343230 H27 H -0.055630620 0.768981460 0.673065440 H28 H -0.010959730 0.263209880 0.081761100 H29 H 0.127501210 0.411521290 -0.006805490 H30 H 0.266368510 0.432225240 0.156384420 H31 H 0.408136380 0.319891030 0.020456290 H32 H 0.240804900 0.227426040 -0.013659600 H33 H 0.477495270 0.157927800 0.173522380 H34 H 0.481633750 0.277236970 0.265905600 H35 H -0.189088760 0.883063640 0.809377660 H36 H -0.328270260 0.863278000 0.645884360 #END data_NPL2016_0K_DCHXCS02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 -x,1/2+y,1/2-z 4 1/2+x,-y,1/2-z _cell_length_a 9.6876 _cell_length_b 28.8065 _cell_length_c 7.1568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.393021440 0.388530080 0.371481570 O2 O 0.428194120 0.483617300 0.251424350 O3 O 0.401864440 0.606118870 0.319085800 O4 O 0.603176030 0.611205940 0.628742170 O5 O 0.569644960 0.516919560 0.748349170 O6 O 0.596169600 0.394365970 0.681263730 C1 C 0.438680200 0.402691530 0.192321330 C2 C 0.366862280 0.447833950 0.145256540 C3 C 0.362369400 0.527321250 0.234236510 C4 C 0.430145010 0.559577090 0.374938800 C5 C 0.394208090 0.639375910 0.465758150 C6 C 0.461434000 0.349364370 0.449642510 C7 C 0.365395890 0.328965540 0.597258120 C8 C 0.428711470 0.285787100 0.689039570 C9 C 0.572531780 0.296115650 0.768282170 C10 C 0.332228720 0.683423920 0.380371340 C11 C 0.558226480 0.597664420 0.808889970 C12 C 0.629462340 0.552504050 0.857186670 C13 C 0.634041570 0.473041420 0.767233150 C14 C 0.566769120 0.440842510 0.625845460 C15 C 0.603576080 0.361093750 0.534757120 C16 C 0.536675060 0.650782840 0.550790160 C17 C 0.633518440 0.670757720 0.403370010 C18 C 0.571552730 0.714103610 0.311439620 C19 C 0.427675070 0.704292290 0.231599950 C20 C 0.666825180 0.317102100 0.618490970 H1 H 0.412378400 0.376143540 0.087582960 H2 H 0.550650630 0.408208600 0.188347250 H3 H 0.377265510 0.455014460 -0.005237210 H4 H 0.256479890 0.444587850 0.178056410 H5 H 0.250947580 0.524213550 0.260216030 H6 H 0.376473820 0.541536290 0.092868380 H7 H 0.391126770 0.552768870 0.515548520 H8 H 0.540969230 0.552901320 0.377978100 H9 H 0.325670730 0.625970210 0.575666110 H10 H 0.478909980 0.323377950 0.338952650 H11 H 0.266240070 0.320949600 0.531991070 H12 H 0.346894530 0.355745510 0.702660650 H13 H 0.360359940 0.273013680 0.799278880 H14 H 0.436547060 0.257898640 0.585041320 H15 H 0.618911300 0.264423470 0.824494140 H16 H 0.563704820 0.320775220 0.883813710 H17 H 0.231737750 0.674779160 0.320352180 H18 H 0.314302330 0.708719570 0.492233120 H19 H 0.585507060 0.624412980 0.912353300 H20 H 0.446145990 0.592400890 0.814022100 H21 H 0.616760650 0.545141580 1.007207850 H22 H 0.740320510 0.555756510 0.827422550 H23 H 0.745779340 0.475742530 0.743003370 H24 H 0.618280840 0.458978900 0.908532070 H25 H 0.605819460 0.447876020 0.485415500 H26 H 0.455791930 0.447250780 0.622811930 H27 H 0.671543160 0.374683040 0.424479620 H28 H 0.520135800 0.676812650 0.661570360 H29 H 0.732820640 0.678454740 0.468851790 H30 H 0.651315500 0.643885860 0.298139520 H31 H 0.640355690 0.726628200 0.201241700 H32 H 0.564448460 0.742034860 0.415360520 H33 H 0.382194600 0.736137720 0.175468600 H34 H 0.436222640 0.679696200 0.115800650 H35 H 0.768211600 0.325413790 0.676434320 H36 H 0.683303870 0.291895230 0.505873060 #END data_NPL2016_0K_DCLANT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.3848 _cell_length_b 16.653 _cell_length_c 3.9936 _cell_angle_alpha 103.8306 _cell_angle_beta 90.0529 _cell_angle_gamma 81.4389 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.670186770 0.123011370 0.076208650 Cl2 Cl 1.329865940 -0.123017720 -0.076186070 C1 C 1.128418950 0.179896810 -0.278637990 C2 C 0.991084980 0.157949780 -0.166919280 C3 C 0.992541820 0.079317350 -0.081916160 C4 C 0.854404340 0.054306170 0.033631090 C5 C 1.143660040 0.022960500 -0.116829740 C6 C 1.283947350 0.048745720 -0.234606160 C7 C 1.276774530 0.124586330 -0.312921670 C8 C 0.871500590 -0.179892980 0.278653770 C9 C 1.008829160 -0.157943070 0.166964600 C10 C 1.007514390 -0.079327810 0.081899620 C11 C 1.145649440 -0.054318350 -0.033637130 C12 C 0.856386700 -0.022966780 0.116812080 C13 C 0.716069600 -0.048736710 0.234572080 C14 C 0.723167280 -0.124566250 0.312914340 H1 H 1.124315210 0.239925670 -0.341635470 H2 H 0.878371490 0.200209350 -0.141108820 H3 H 1.397051860 0.006780030 -0.260952220 H4 H 1.384930120 0.142754370 -0.401858480 H5 H 0.875597870 -0.239924640 0.341618080 H6 H 1.121521460 -0.200223590 0.141193080 H7 H 0.602989550 -0.006753900 0.260890810 H8 H 0.614982750 -0.142712010 0.401831060 Cl3 Cl 0.169375050 0.622554920 0.169156620 Cl4 Cl 0.829763090 0.377226160 -0.170263080 C15 C 0.627758960 0.679842090 0.637611400 C16 C 0.490467770 0.657724000 0.481973860 C17 C 0.491950040 0.579159990 0.239815280 C18 C 0.353785160 0.554053120 0.074330370 C19 C 0.643242690 0.522972080 0.162103480 C20 C 0.783543070 0.548883220 0.331414850 C21 C 0.776269580 0.624680140 0.561304240 C22 C 0.371288940 0.319994720 -0.638742760 C23 C 0.508637850 0.342049310 -0.483166020 C24 C 0.507195910 0.420621090 -0.241003040 C25 C 0.645360490 0.445734020 -0.075504670 C26 C 0.355905100 0.476822820 -0.163288340 C27 C 0.215579970 0.450955120 -0.332607510 C28 C 0.222802880 0.375166830 -0.562469560 H9 H 0.623505240 0.739840370 0.820539000 H10 H 0.377623240 0.699858870 0.540660730 H11 H 0.896766380 0.507038040 0.273899980 H12 H 0.884465960 0.642920280 0.686473260 H13 H 0.375491470 0.260002340 -0.821698420 H14 H 0.621443670 0.299883150 -0.541859560 H15 H 0.102389610 0.492828030 -0.275108130 H16 H 0.114617390 0.356953820 -0.687773120 #END data_NPL2016_0K_DCLANT10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 7.0498 _cell_length_b 18.0395 _cell_length_c 8.6923 _cell_angle_alpha 90.0 _cell_angle_beta 106.6513 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.249846470 0.301395480 0.543154640 Cl2 Cl 0.115189010 0.116216480 -0.095090200 C1 C 0.241579100 0.132926460 0.522185560 C2 C 0.240700410 0.057297950 0.526702950 C3 C 0.210390730 0.015707890 0.383078810 C4 C 0.181827510 0.050761070 0.239074700 C5 C 0.181532020 0.129714200 0.228402060 C6 C 0.123511200 0.284720660 -0.074158060 C7 C 0.124479620 0.360347300 -0.078327710 C8 C 0.154732190 0.401976720 0.065194780 C9 C 0.183263580 0.366877510 0.209139600 C10 C 0.183513750 0.287913840 0.219657150 C11 C 0.212256160 0.249688090 0.364934880 C12 C 0.212379770 0.172130660 0.374592700 C13 C 0.152791820 0.167933320 0.083114530 C14 C 0.152672580 0.245494320 0.073437200 H1 H 0.264669580 0.164494940 0.631607710 H2 H 0.263206300 0.028837340 0.640274290 H3 H 0.209952680 -0.044304510 0.387930440 H4 H 0.158814360 0.018875710 0.130085940 H5 H 0.100421080 0.253218020 -0.183659870 H6 H 0.102014430 0.388845820 -0.191864860 H7 H 0.155159810 0.461986090 0.060309730 H8 H 0.206211930 0.398711120 0.318187380 #END data_NPL2016_0K_DEFDUN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6193 _cell_length_b 7.908 _cell_length_c 14.8443 _cell_angle_alpha 90.0 _cell_angle_beta 114.6229 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.249939950 0.224487600 0.721147770 C1 C 0.257856000 -0.246115210 0.894165130 C2 C 0.249475660 -0.087368860 0.932562580 C3 C 0.247407830 0.058036400 0.880137470 C4 C 0.253028760 0.042360900 0.788004320 C5 C 0.259671200 -0.115686800 0.748304480 C6 C 0.261759920 -0.260321050 0.801919230 N1 N 0.272544160 -0.402674710 0.950956810 N2 N 0.226243180 -0.066397500 1.026083460 O1 O 0.177194610 -0.523015520 0.904863710 O2 O 0.382280870 -0.399938580 1.038574530 O3 O 0.108491210 -0.157820190 1.037477580 O4 O 0.320545440 0.045497860 1.081615130 H1 H 0.241047370 0.180313030 0.911125260 H2 H 0.266923110 -0.384921690 0.773097790 H3 H 0.263657370 -0.125354470 0.676525100 #END data_NPL2016_0K_DEFDUN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.7621 _cell_length_b 5.5393 _cell_length_c 11.9148 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.279402000 0.425321600 0.567830240 C1 C 0.078062890 -0.193322210 0.423024340 C2 C 0.057188540 -0.114073020 0.531974470 C3 C 0.118242860 0.076420520 0.577019670 C4 C 0.201736130 0.185932870 0.511749360 C5 C 0.224540860 0.106565120 0.403263970 C6 C 0.161997300 -0.083868540 0.359062720 N1 N 0.007663240 -0.380471900 0.368711510 N2 N -0.023091130 -0.239796060 0.607807080 O1 O 0.056351560 -0.518165500 0.304850930 O2 O -0.093850880 -0.376885930 0.389031280 O3 O -0.019041890 -0.459363820 0.608197000 O4 O -0.082740870 -0.112582740 0.666961930 H1 H 0.100718470 0.135902260 0.661634810 H2 H 0.177018670 -0.148754440 0.274762250 H3 H 0.289839820 0.193572890 0.353834860 #END data_NPL2016_0K_DEFQIP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.9306 _cell_length_b 4.4696 _cell_length_c 20.2261 _cell_angle_alpha 90.0 _cell_angle_beta 99.109 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.287170250 0.495390460 0.178049540 O2 O 0.117841700 0.505958790 0.126948380 O3 O 0.072737420 -0.172881070 -0.051268520 N1 N 0.342362790 -0.101653370 0.023948670 N2 N 0.148630070 0.100793990 0.037306560 C1 C 0.218230450 0.412084660 0.134719440 C2 C 0.232979200 0.191474710 0.082303690 C3 C 0.329412180 0.088525090 0.074162150 C4 C 0.262323080 -0.195271380 -0.019303810 C5 C 0.153207480 -0.098049700 -0.015030530 C6 C 0.284329860 -0.397003120 -0.073113460 C7 C 0.389298570 -0.437285640 -0.081859790 C8 C 0.414696140 -0.624789400 -0.131402970 C9 C 0.336028820 -0.777744270 -0.173358000 C10 C 0.232015540 -0.740204170 -0.165198740 C11 C 0.205700090 -0.551177530 -0.115771180 C12 C 0.090455640 0.713063660 0.176828420 C13 C 0.052235500 0.543642080 0.233301890 H1 H 0.075601290 0.166421230 0.043003950 H2 H 0.398271530 0.158434170 0.108111680 H3 H 0.449590290 -0.318671290 -0.048894930 H4 H 0.495925130 -0.652083650 -0.137534530 H5 H 0.355936980 -0.924476460 -0.212125380 H6 H 0.170488730 -0.858201240 -0.197556180 H7 H 0.124883520 -0.520745140 -0.110038110 H8 H 0.029223660 0.852852070 0.149354810 H9 H 0.158980600 0.849148570 0.194933850 H10 H -0.015019920 0.403244860 0.214260630 H11 H 0.028358720 0.702164040 0.269186870 H12 H 0.114486750 0.403234670 0.259739590 #END data_NPL2016_0K_DEFQIP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3228 _cell_length_b 20.2262 _cell_length_c 8.2344 _cell_angle_alpha 90.0 _cell_angle_beta 102.7008 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.051358280 0.626985780 0.459951570 O2 O -0.135216290 0.598844040 0.635281500 O3 O 0.178011680 0.446154160 1.025499810 N1 N 0.420964120 0.476809520 0.698728270 N2 N 0.113991950 0.516401780 0.806932710 C1 C 0.021674980 0.595119710 0.575233860 C2 C 0.153065910 0.545628670 0.668865490 C3 C 0.307264010 0.524475850 0.616415140 C4 C 0.387650680 0.448534700 0.832901500 C5 C 0.222902860 0.467846730 0.901503920 C6 C 0.520145690 0.397278130 0.914111590 C7 C 0.678998610 0.384378830 0.848946690 C8 C 0.807861420 0.336690950 0.919595240 C9 C 0.781587740 0.300509390 1.057039870 C10 C 0.625288880 0.312710340 1.122597160 C11 C 0.495187890 0.360621860 1.052649040 C12 C -0.272879250 0.647996030 0.559957830 C13 C -0.224556110 0.715390220 0.638616600 H1 H 0.001889870 0.531562860 0.850432340 H2 H 0.341703610 0.545657590 0.506389580 H3 H 0.697795680 0.412596900 0.742334200 H4 H 0.929357250 0.327566870 0.867761740 H5 H 0.882498190 0.263183110 1.112288370 H6 H 0.603805720 0.284853500 1.229273310 H7 H 0.374657770 0.370071480 1.104368800 H8 H -0.404442110 0.629090780 0.582258950 H9 H -0.278589820 0.649034440 0.426605600 H10 H -0.217590640 0.713707800 0.772397940 H11 H -0.332501490 0.751042900 0.583021930 H12 H -0.090880050 0.732762870 0.617009340 #END data_NPL2016_0K_DESKER # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1381 _cell_length_b 9.2862 _cell_length_c 13.1822 _cell_angle_alpha 90.0 _cell_angle_beta 101.567 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.758708350 0.059475940 0.887625040 Cl2 Cl 0.738791600 0.219071090 1.105679710 O1 O 0.282040860 0.428371800 1.074268240 N1 N 0.139008900 0.381960530 0.902280900 N2 N 0.142090620 0.318089840 0.811761370 C1 C 0.327986850 0.223835230 0.810628720 C2 C 0.522292830 0.187869430 0.900894850 C3 C 0.516254250 0.253849710 0.992610020 C4 C 0.310176200 0.361799150 0.998187700 H1 H -0.008577530 0.454486560 0.901068230 H2 H 0.331373220 0.171901060 0.737467810 #END data_NPL2016_0K_DESKER01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3803 _cell_length_b 14.0754 _cell_length_c 8.0168 _cell_angle_alpha 90.0 _cell_angle_beta 95.9283 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.195843760 0.189032980 0.034154630 Cl2 Cl 0.260867420 -0.030979520 0.155426460 O1 O 0.721807860 -0.049861930 0.399925770 N1 N 0.833565910 0.106247340 0.393817090 N2 N 0.811726910 0.197054060 0.346068940 C1 C 0.621145630 0.218611670 0.240211530 C2 C 0.440600930 0.149800510 0.175363070 C3 C 0.465598640 0.057521490 0.225062640 C4 C 0.677706650 0.029274930 0.345338200 H1 H 0.984952800 0.091686690 0.475472350 H2 H 0.602752210 0.292083300 0.201385720 #END data_NPL2016_0K_DETBAA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 26.7866 _cell_length_b 26.7866 _cell_length_c 6.9196 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083943520 0.368611150 0.403727920 C2 C 0.063975920 0.489671650 0.622060660 C3 C 0.108145720 0.491353890 0.303202210 C4 C 0.152267300 0.479308490 0.399873160 C5 C 0.150577140 0.478012440 0.620587930 C6 C 0.213498880 0.526474270 0.336462340 C7 C 0.233721800 0.585464910 0.428537270 C8 C 0.140725000 0.419166030 0.331296870 N1 N 0.108165670 0.485105410 0.709577200 N2 N 0.068486410 0.495025180 0.422339070 O1 O 0.025768870 0.490386010 0.712028830 O2 O 0.106538510 0.496579210 0.130065620 O3 O 0.184306920 0.470800960 0.715939140 H1 H 0.106014040 0.481894990 0.855474810 H2 H 0.082651530 0.366214900 0.561435950 H3 H 0.046744390 0.371656800 0.354555460 H4 H 0.078631850 0.327955700 0.349522310 H5 H 0.037870950 0.500751250 0.357242170 H6 H 0.212713680 0.529189890 0.179226960 H7 H 0.243191680 0.511329280 0.374945490 H8 H 0.202042520 0.599513900 0.409733000 H9 H 0.241299060 0.584605910 0.583260940 H10 H 0.274036150 0.618075290 0.362996760 H11 H 0.176739530 0.414617980 0.383005180 H12 H 0.141988020 0.420074610 0.173564280 #END data_NPL2016_0K_DETBAA03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.5235 _cell_length_b 22.1924 _cell_length_c 6.6598 _cell_angle_alpha 90.0 _cell_angle_beta 90.6054 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205639570 0.052203460 0.510843660 C2 C 0.165443460 0.195437640 0.870121110 C3 C 0.332772930 0.148178450 0.745214740 C4 C 0.301767590 0.087464690 0.835462430 C5 C 0.195184000 0.086576070 0.944544010 C6 C 0.390051800 0.068616500 0.988519390 C7 C 0.415235060 0.116107150 1.148456640 C8 C 0.296665610 0.041105620 0.661230930 N1 N 0.138894730 0.140274740 0.954112090 N2 N 0.263006330 0.195865410 0.773060150 O1 O 0.109032000 0.239332610 0.881562430 O2 O 0.414576780 0.155195840 0.653117560 O3 O 0.160177500 0.041342000 1.020923200 H1 H 0.067936850 0.138791410 1.025350400 H2 H 0.127825700 0.043872470 0.578215270 H3 H 0.206685280 0.098187400 0.451815710 H4 H 0.212669360 0.021720690 0.382933290 H5 H 0.283321690 0.235881370 0.711286640 H6 H 0.363353440 0.026753830 1.057773220 H7 H 0.461820860 0.058859310 0.902701280 H8 H 0.344047090 0.128922660 1.232207160 H9 H 0.448855540 0.156804970 1.081864940 H10 H 0.473667370 0.098728380 1.256618950 H11 H 0.288590400 -0.003522000 0.728326270 H12 H 0.373629490 0.043206730 0.586277010 C9 C 0.536362920 0.411277800 0.691703130 C10 C 0.573938620 0.262291030 0.349502420 C11 C 0.542836200 0.370339690 0.265057610 C12 C 0.437345100 0.370311290 0.377899100 C13 C 0.408459320 0.310711750 0.478001190 C14 C 0.347352990 0.386445250 0.224763170 C15 C 0.323497150 0.337205280 0.070131840 C16 C 0.442951560 0.419154840 0.544214160 N3 N 0.478006960 0.262812710 0.451963120 N4 N 0.598953780 0.316533670 0.257401750 O4 O 0.630557730 0.218417660 0.340726620 O5 O 0.577193050 0.415040770 0.184307480 O6 O 0.328281380 0.304597820 0.575629090 H13 H 0.458013460 0.223547110 0.519179770 H14 H 0.539089370 0.365728690 0.754424250 H15 H 0.612679890 0.419821200 0.618831410 H16 H 0.529659770 0.442802680 0.816732450 H17 H 0.671035010 0.317898900 0.190163150 H18 H 0.275689490 0.395964280 0.311212890 H19 H 0.371710400 0.428009640 0.150621500 H20 H 0.293613660 0.296285780 0.141434270 H21 H 0.394302060 0.325439500 -0.016336230 H22 H 0.262415810 0.352482750 -0.036423240 H23 H 0.367102710 0.417249180 0.623110370 H24 H 0.448385910 0.462857560 0.469832250 C17 C 0.713986820 0.044720560 0.192857070 C18 C 0.665451910 0.195137410 -0.148105530 C19 C 0.696025600 0.087110830 -0.232320290 C20 C 0.803949450 0.087670360 -0.123667670 C21 C 0.833265320 0.147142480 -0.021877970 C22 C 0.890972880 0.073177710 -0.281164230 C23 C 0.910107090 0.123417080 -0.433695890 C24 C 0.803673730 0.038067040 0.040238280 N5 N 0.762122960 0.194587540 -0.044291300 N6 N 0.639412670 0.140795970 -0.239623590 O7 O 0.608736880 0.239002510 -0.157437830 O8 O 0.660375110 0.042165050 -0.310924100 O9 O 0.915033350 0.153540230 0.074057670 H25 H 0.782924690 0.233908980 0.022496430 H26 H 0.710154920 0.090435280 0.253872170 H27 H 0.636307470 0.034560260 0.124543040 H28 H 0.725869570 0.013784130 0.318509660 H29 H 0.565918670 0.139006760 -0.304126420 H30 H 0.964743910 0.063854160 -0.197987930 H31 H 0.866167580 0.031775060 -0.356814610 H32 H 0.941234400 0.164057790 -0.361293400 H33 H 0.837011090 0.135312840 -0.515889910 H34 H 0.968693030 0.109058490 -0.544138210 H35 H 0.881451360 0.040243450 0.115283110 H36 H 0.797330850 -0.005374410 -0.035783510 C25 C 0.013366350 0.410787010 0.030687550 C26 C 0.077688320 0.262744000 0.373844850 C27 C -0.093079580 0.308775600 0.253867940 C28 C -0.065719630 0.368257140 0.357719510 C29 C 0.043133540 0.370048270 0.462758700 C30 C -0.152224070 0.380499090 0.518571080 C31 C -0.171669850 0.327953530 0.662150860 C32 C -0.069630880 0.418346610 0.195582050 N7 N 0.101539810 0.316973950 0.468033670 N8 N -0.019882830 0.262238180 0.272983390 O10 O 0.136471620 0.219707980 0.379641840 O11 O -0.175042240 0.301700880 0.159045240 O12 O 0.077490820 0.415196690 0.542063740 H37 H 0.173332270 0.318731770 0.539083280 H38 H 0.094646150 0.415636350 0.090035890 H39 H 0.006534970 0.366991330 -0.043514970 H40 H 0.002348080 0.445298780 -0.084563700 H41 H -0.038064650 0.222943080 0.203402510 H42 H -0.127115420 0.420729670 0.600686520 H43 H -0.226168040 0.391166280 0.437826380 H44 H -0.098156600 0.313768070 0.738789970 H45 H -0.204814530 0.289018500 0.582886430 H46 H -0.228543390 0.340968590 0.777454560 H47 H -0.058397440 0.461386020 0.272270030 H48 H -0.149951600 0.417531630 0.130604520 #END data_NPL2016_0K_DETBAA04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 7.0363 _cell_length_b 14.2523 _cell_length_c 9.7959 _cell_angle_alpha 89.6312 _cell_angle_beta 88.7357 _cell_angle_gamma 90.7069 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.813704430 0.138769580 0.049966180 O2 O 0.995689620 0.409447780 0.252631830 O3 O 1.197177080 0.138982580 0.444662120 N1 N 0.897975070 0.271826700 0.157793500 N2 N 1.096451770 0.272109660 0.345367260 C1 C 0.897286020 0.175161410 0.142761000 C2 C 1.149387590 0.055414630 0.174082480 C3 C 1.292013410 0.110061680 0.083211700 C4 C 0.996957900 0.324824040 0.251796430 C5 C 1.107301590 0.175258030 0.355143030 C6 C 1.001896050 0.117850760 0.249048050 C7 C 0.851882290 0.054659890 0.325094720 C8 C 0.710380820 0.108358780 0.414796330 H1 H 0.827864330 0.309391350 0.087214970 H2 H 1.222855480 0.016341670 0.252775410 H3 H 1.070092280 0.005354760 0.112749910 H4 H 1.366812080 0.164395510 0.140212950 H5 H 1.221916370 0.143823440 -0.002239300 H6 H 1.398934460 0.063056110 0.040527280 H7 H 1.164459430 0.309917670 0.416982030 H8 H 0.777684070 0.015133250 0.246997150 H9 H 0.929794160 0.005021170 0.387400230 H10 H 0.634725410 0.161201130 0.356329300 H11 H 0.781314390 0.143768740 0.498580610 H12 H 0.604085710 0.060325430 0.459865590 #END data_NPL2016_0K_DETSUQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8475 _cell_length_b 9.546 _cell_length_c 7.4104 _cell_angle_alpha 101.6231 _cell_angle_beta 100.9377 _cell_angle_gamma 92.1614 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.159347940 0.531480430 0.917301520 O2 O 0.250769830 0.183552130 0.961081810 O3 O 0.051497870 0.112222630 0.730304730 O4 O -0.127984160 0.191651420 0.569523180 O5 O -0.165610110 0.683053740 0.617322820 O6 O 0.591302360 0.410880530 1.315050320 O7 O 0.609601680 0.692461700 1.425360850 O8 O 0.453012610 0.854571030 1.328485430 C1 C 0.224375540 0.428678900 0.964231640 C2 C 0.189061430 0.286407480 0.904763920 C3 C 0.281805580 0.082511380 0.812249480 C4 C 0.083996130 0.241440710 0.787721420 C5 C 0.019449380 0.355705300 0.744266190 C6 C -0.085763650 0.326879980 0.633978120 C7 C -0.144644160 0.439640210 0.595043910 C8 C -0.100940430 0.581531560 0.663727600 C9 C -0.126797370 0.829776460 0.679479930 C10 C 0.001744940 0.613170900 0.772974480 C11 C 0.059555350 0.498519380 0.810737780 C12 C 0.324981700 0.493384740 1.087466800 C13 C 0.409489550 0.410981460 1.139528610 C14 C 0.503729190 0.478793230 1.251931150 C15 C 0.586113560 0.258711340 1.261372850 C16 C 0.517390320 0.628081770 1.314918810 C17 C 0.433501940 0.710622020 1.261976690 C18 C 0.366223280 0.941279860 1.304360390 C19 C 0.338649300 0.643400620 1.149084610 H1 H 0.313024160 0.138797450 0.716501860 H2 H 0.214354260 0.008145800 0.734781270 H3 H 0.522554040 0.209233340 1.312934560 H4 H -0.071932170 0.129747730 0.610941420 H5 H -0.224465830 0.418791810 0.511518260 H6 H -0.052699050 0.850489710 0.633437970 H7 H -0.188387750 0.890319900 0.616142010 H8 H -0.113608640 0.862618920 0.832956640 H9 H 0.037299740 0.721131790 0.829009900 H10 H 0.399147200 0.296106480 1.096879010 H11 H 0.573431680 0.223199610 1.108317640 H12 H 0.662626240 0.227515830 1.325793940 H13 H 0.344109700 0.025234350 0.880752710 H14 H 0.656311950 0.618068040 1.448022110 H15 H 0.396722320 1.049024400 1.381176700 H16 H 0.300459230 0.904653110 1.362688320 H17 H 0.337382260 0.942741700 1.155799690 H18 H 0.274247730 0.706660060 1.107564390 #END data_NPL2016_0K_DETSUQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.4542 _cell_length_b 13.3412 _cell_length_c 7.3991 _cell_angle_alpha 90.0 _cell_angle_beta 90.8523 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.468437250 0.978162860 0.242984350 O2 O 0.574579440 1.201333600 0.363573330 O3 O 0.689581170 1.072032710 0.246421600 O4 O 0.728983170 0.902005570 0.104806990 O5 O 0.537333540 0.664941270 -0.017329840 O6 O 0.342520590 1.362530880 0.551433600 O7 O 0.212699530 1.262278310 0.518691890 O8 O 0.206667890 1.075345720 0.393613540 C1 C 0.485024190 1.071767620 0.308148290 C2 C 0.559534990 1.104909880 0.313193050 C3 C 0.635579370 1.217641100 0.493482000 C4 C 0.621684250 1.042376770 0.247676750 C5 C 0.599881820 0.944441390 0.181140940 C6 C 0.654899020 0.876602170 0.109788120 C7 C 0.631372650 0.783947490 0.045465740 C8 C 0.553715470 0.757276470 0.048800560 C9 C 0.459646870 0.632781190 -0.021586390 C10 C 0.498397160 0.822461610 0.116263230 C11 C 0.523129890 0.915194020 0.180158670 C12 C 0.415255290 1.124421590 0.362126450 C13 C 0.416645830 1.222726370 0.430317280 C14 C 0.348786670 1.267548350 0.482249930 C15 C 0.410335590 1.421087290 0.567751580 C16 C 0.278685400 1.216662270 0.471918230 C17 C 0.277038190 1.118915030 0.402463590 C18 C 0.202495930 0.973156940 0.341332310 C19 C 0.344812550 1.073482800 0.349510780 H1 H 0.633063320 1.162257680 0.602207340 H2 H 0.625662000 1.292265750 0.548466130 H3 H 0.691005540 1.213633110 0.428846050 H4 H 0.732323730 0.970480580 0.156528090 H5 H 0.672717740 0.731974300 -0.008318370 H6 H 0.423570880 0.684135260 -0.100789360 H7 H 0.436987360 0.626163990 0.115125800 H8 H 0.459846070 0.559391700 -0.085657020 H9 H 0.438222410 0.804339560 0.119952640 H10 H 0.469920530 1.262954500 0.436828050 H11 H 0.452510980 1.384912690 0.657246550 H12 H 0.392874760 1.492335560 0.625709680 H13 H 0.435831790 1.433895470 0.435487850 H14 H 0.225521820 1.321669140 0.587410610 H15 H 0.236646350 0.925524530 0.432348010 H16 H 0.142320090 0.952633220 0.350095070 H17 H 0.221590700 0.962353110 0.202256400 H18 H 0.343745860 0.998117540 0.297534470 #END data_NPL2016_0K_DEWVOQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.0559 _cell_length_b 8.5511 _cell_length_c 10.2062 _cell_angle_alpha 75.8614 _cell_angle_beta 87.1516 _cell_angle_gamma 69.2618 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320072230 0.760670500 0.130111110 C2 C 0.155972120 0.736225440 0.081976450 C3 C 0.024289920 0.738177520 0.194907890 C4 C -0.165051550 0.958300300 0.319956430 C5 C -0.193891650 1.107193800 0.364783740 C6 C -0.070443100 1.191603890 0.345566770 C7 C 0.086254360 1.124922860 0.279640430 C8 C 0.113059830 0.977512200 0.232457020 C9 C -0.010735060 0.894629380 0.250619600 C10 C 0.452800100 0.770143120 0.018821130 C11 C 0.410578500 0.616741920 0.254639150 C12 C -0.298857930 0.868889020 0.345225640 C13 C -0.108577060 1.356615950 0.389804360 C14 C 0.224455890 1.209158600 0.257195090 O1 O 0.268600520 0.921968220 0.165620540 O2 O -0.352100640 1.170295830 0.426868550 O3 O 0.428872190 0.635053980 0.365127270 O4 O 0.467916150 0.460918590 0.224019750 H1 H 0.096339050 0.842895270 -0.005596850 H2 H 0.195807050 0.615981370 0.049719840 H3 H 0.075126760 0.619518420 0.275448540 H4 H -0.099698950 0.738530340 0.155875720 H5 H 0.496661810 0.653300580 -0.018308190 H6 H 0.387881870 0.880967390 -0.064184390 H7 H 0.567902160 0.787524100 0.056550870 H8 H -0.378270860 0.894007250 0.253192780 H9 H -0.390188560 0.914899890 0.421114550 H10 H -0.233861230 0.729265350 0.380011570 H11 H 0.009566380 1.360888830 0.434387660 H12 H -0.211869490 1.376530910 0.463726610 H13 H -0.154366860 1.468610020 0.303405510 H14 H 0.349751430 1.121081300 0.232085440 H15 H 0.183337030 1.325728760 0.174284050 H16 H 0.247843360 1.247236520 0.347236200 H17 H -0.332007100 1.215871290 0.499391500 H18 H 0.516699660 0.372655850 0.305896940 #END data_NPL2016_0K_DEWVOQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7941 _cell_length_b 11.2819 _cell_length_c 10.9067 _cell_angle_alpha 90.0 _cell_angle_beta 109.6674 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444104630 0.142831420 0.264624220 C2 C 0.407405290 0.273597620 0.236927610 C3 C 0.283424560 0.284433150 0.117468380 C4 C 0.045228990 0.218221200 0.051770980 C5 C -0.048514870 0.140860940 0.068189180 C6 C -0.014416010 0.044880460 0.155127900 C7 C 0.118157850 0.024922510 0.226998060 C8 C 0.211849480 0.105213980 0.213158020 C9 C 0.177675460 0.201176400 0.127758950 C10 C 0.565208580 0.125487850 0.385958340 C11 C 0.466794470 0.083205890 0.147388800 C12 C 0.004734390 0.318760250 -0.044467590 C13 C -0.124218620 -0.032282740 0.166548590 C14 C 0.165608040 -0.078609080 0.318303850 O1 O 0.340136460 0.082465580 0.291100970 O2 O -0.179412650 0.162765130 -0.002476240 O3 O 0.409935880 -0.002204320 0.090111000 O4 O 0.563682140 0.139170030 0.116681650 H1 H 0.389956590 0.309369800 0.322860710 H2 H 0.489314120 0.321961060 0.223310920 H3 H 0.306552590 0.265902830 0.028761090 H4 H 0.247894530 0.375818260 0.108017840 H5 H 0.584473410 0.031121360 0.405247620 H6 H 0.546409980 0.165300920 0.469152030 H7 H 0.651262330 0.166969140 0.373189890 H8 H 0.017021630 0.404796700 0.004810840 H9 H 0.064289130 0.320606600 -0.108145650 H10 H -0.098189590 0.310056960 -0.104476040 H11 H -0.183981980 -0.069670260 0.072229630 H12 H -0.191179910 0.019645160 0.201653090 H13 H -0.088493070 -0.106255400 0.232881120 H14 H 0.262922890 -0.105688650 0.319702970 H15 H 0.174120900 -0.055356560 0.418359530 H16 H 0.100048360 -0.154697510 0.289303850 H17 H -0.223460650 0.088372320 -0.030290930 H18 H 0.576756060 0.097142280 0.044605580 #END data_NPL2016_0K_DHANQU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,3/4-z 3 -x,-y,1/2+z 4 1/2-x,1/2+y,1/4-z _cell_length_a 5.2154 _cell_length_b 6.1736 _cell_length_c 32.4196 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.646604650 0.520647980 0.061961240 O2 O 0.386918280 0.632975040 -0.001944660 O3 O 0.139998700 0.753587130 -0.066537760 O4 O -0.192381030 -0.089548020 0.009825450 C1 C 0.299286930 0.308031440 0.033693010 C2 C 0.496988150 0.345230800 0.062815260 C3 C 0.540932530 0.192359610 0.094088470 C4 C 0.391813540 0.007679900 0.096611840 C5 C 0.195233160 -0.030721180 0.068200880 C6 C 0.149384110 0.117828000 0.037029580 C7 C 0.252590930 0.464187490 0.000752350 C8 C 0.048673690 0.423451470 -0.029055250 C9 C 0.001197150 0.573692870 -0.061205660 C10 C -0.197658450 0.532994650 -0.089360540 C11 C -0.345886310 0.348299110 -0.085799460 C12 C -0.300955140 0.198489810 -0.054258910 C13 C -0.105795790 0.235645730 -0.026151630 C14 C -0.061379420 0.073337740 0.007142790 H1 H 0.594458880 0.609413610 0.038198280 H2 H 0.693730470 0.224561110 0.115842510 H3 H 0.428136520 -0.108625190 0.120957470 H4 H 0.076757880 -0.174240830 0.069808890 H5 H 0.264130210 0.757792590 -0.043619320 H6 H -0.229603110 0.650316300 -0.113641670 H7 H -0.498614580 0.319497220 -0.107791180 H8 H -0.414966920 0.053119610 -0.051088150 #END data_NPL2016_0K_DHANQU04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.7775 _cell_length_b 4.0334 _cell_length_c 23.7312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305808400 0.430436830 0.179966030 C2 C 0.255174850 0.317071330 0.217591270 C3 C 0.268036770 0.135406070 0.267207390 C4 C 0.331125390 0.054932830 0.282774510 C5 C 0.381464300 0.162513710 0.246551820 C6 C 0.369852840 0.344903430 0.196746260 C7 C 0.218658390 0.032145750 0.301888290 C8 C 0.158235690 0.111788800 0.286323640 C9 C 0.146952530 0.289563890 0.237603520 C10 C 0.195224050 0.393274670 0.202966930 C11 C 0.442960070 0.085915070 0.261077000 C12 C 0.490856860 0.192275690 0.225833490 C13 C 0.478228900 0.370181870 0.177409290 C14 C 0.417764190 0.447556060 0.162540680 O1 O 0.342068530 -0.105779060 0.327110860 O2 O 0.295253760 0.587048140 0.137123500 O3 O 0.226748140 -0.140187230 0.349348470 O4 O 0.457967000 -0.086269530 0.307157350 H1 H 0.121405550 0.029656280 0.313595630 H2 H 0.100043600 0.349038530 0.226198300 H3 H 0.187134440 0.532517610 0.164735830 H4 H 0.537390580 0.130189630 0.237927080 H5 H 0.515749450 0.450394500 0.150689180 H6 H 0.407129620 0.586435180 0.124801160 H7 H 0.271141330 -0.174527860 0.354377160 H8 H 0.419402870 -0.137551980 0.327010640 C15 C 0.481157170 0.946326770 0.537974360 C16 C 0.415688400 0.866888010 0.525558290 C17 C 0.399658240 0.678568920 0.477455730 C18 C 0.446751790 0.558601890 0.438758410 C19 C 0.511156190 0.633450290 0.449985060 C20 C 0.528424090 0.820584250 0.497863760 C21 C 0.336931370 0.607871110 0.467124250 C22 C 0.292195810 0.725852100 0.504719080 C23 C 0.309116830 0.909388310 0.551402270 C24 C 0.370846710 0.981028400 0.562143310 C25 C 0.557419250 0.518498900 0.412830900 C26 C 0.619169380 0.592390170 0.424282390 C27 C 0.634773810 0.775692640 0.471379800 C28 C 0.589617350 0.890899960 0.508422190 O5 O 0.431902510 0.391965070 0.396040010 O6 O 0.495499180 1.107887180 0.579334200 O7 O 0.317837280 0.431320590 0.422835940 O8 O 0.545110360 0.340969170 0.366707010 H9 H 0.244629520 0.668114130 0.495804930 H10 H 0.274002420 0.998579180 0.579988420 H11 H 0.384813260 1.124162140 0.598484390 H12 H 0.653550360 0.501453690 0.395184100 H13 H 0.682657430 0.830532190 0.479603380 H14 H 0.601085620 1.034611670 0.545426530 H15 H 0.354610880 0.370480510 0.401003870 H16 H 0.500348780 0.310111140 0.364739080 #END data_NPL2016_0K_DHANQU06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.4816 _cell_length_b 9.6766 _cell_length_c 15.6799 _cell_angle_alpha 90.0 _cell_angle_beta 68.3551 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.266901070 0.103630510 0.153571010 O2 O 0.223759960 -0.123163340 -0.153010750 O3 O 0.172438700 -0.127555810 0.239142660 O4 O 0.361644090 0.338240220 0.072566410 C1 C 0.233386870 -0.071955170 -0.083813880 C2 C 0.191204580 -0.154653140 0.001607710 C3 C 0.203727390 -0.094119500 0.081360810 C4 C 0.256735170 0.050846760 0.082125380 C5 C 0.298009750 0.134070850 -0.000537320 C6 C 0.287842380 0.075788030 -0.081386450 C7 C 0.162967870 -0.176181240 0.161163860 C8 C 0.111215650 -0.315322380 0.159337670 C9 C 0.100000360 -0.371872290 0.080502710 C10 C 0.139919070 -0.292149250 0.001225010 C11 C 0.349899010 0.274942960 -0.000866630 C12 C 0.390104400 0.353341580 -0.081147690 C13 C 0.379187670 0.293793220 -0.159222830 C14 C 0.327986040 0.154914590 -0.159891400 H1 H 0.207675600 -0.029179510 0.228654310 H2 H 0.331559920 0.269432680 0.122113010 H3 H 0.080955100 -0.375641280 0.221242760 H4 H 0.059805140 -0.479428640 0.080293220 H5 H 0.131951280 -0.334912400 -0.060998250 H6 H 0.429311800 0.460713210 -0.079457550 H7 H 0.410689260 0.355776170 -0.220608350 H8 H 0.318662480 0.106869350 -0.220384810 #END data_NPL2016_0K_DIKHAH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3466 _cell_length_b 4.8353 _cell_length_c 18.6492 _cell_angle_alpha 90.0 _cell_angle_beta 109.8392 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.079318610 0.723450370 0.105067300 O2 O 0.145453620 1.108433680 0.086453820 N1 N 0.189492080 0.669967850 0.071487840 C1 C -0.279767510 0.460970470 0.211030070 C2 C -0.202133190 0.607235490 0.215920580 C3 C -0.161077450 0.573202200 0.167348890 C4 C -0.088870460 0.730733320 0.170189480 C5 C -0.052529690 0.719011810 0.117401930 C6 C 0.017438520 0.898221530 0.117864620 C7 C 0.139432340 0.859977450 0.088192540 C8 C 0.258387030 0.737958730 0.050644390 C9 C 0.252091680 0.929509280 -0.005662730 C10 C 0.319986330 0.988245560 -0.028389070 C11 C 0.392669230 0.849677470 0.003486340 C12 C 0.401227850 0.649554850 0.061165640 C13 C 0.475636710 0.503754980 0.095402180 C14 C 0.483641380 0.314955960 0.152430540 C15 C 0.417389910 0.264888720 0.178498720 C16 C 0.344284090 0.401410140 0.146382800 C17 C 0.333572030 0.594471280 0.086501960 H1 H 0.179214390 0.468739020 0.078988200 H2 H -0.295367250 0.301477650 0.166937000 H3 H -0.331089130 0.606697380 0.198116230 H4 H -0.274893770 0.362428230 0.265292570 H5 H -0.179272810 0.757898870 0.261654140 H6 H -0.183762530 0.425319300 0.120889140 H7 H -0.064603370 0.871427200 0.218199930 H8 H -0.075933710 0.580366600 0.068933480 H9 H -0.000887650 1.052750710 0.072333140 H10 H 0.043718720 1.008008300 0.171919350 H11 H 0.194730440 1.037146800 -0.031668810 H12 H 0.313702910 1.141782610 -0.072333910 H13 H 0.444537480 0.891706400 -0.014799540 H14 H 0.526557140 0.545433960 0.075695890 H15 H 0.540946830 0.205488170 0.178082940 H16 H 0.424584400 0.119389220 0.224520160 H17 H 0.294683350 0.365939500 0.168187450 #END data_NPL2016_0K_DIKHAH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.7134 _cell_length_b 12.5996 _cell_length_c 14.0015 _cell_angle_alpha 64.0145 _cell_angle_beta 80.4878 _cell_angle_gamma 80.2572 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.526873200 0.003610450 0.247218170 O2 O 0.889866130 0.069451520 0.288462700 N1 N 0.409615430 0.122776500 0.329738030 C1 C 0.355649120 -0.335525140 -0.035628140 C2 C 0.500478350 -0.251330080 -0.015636780 C3 C 0.471168920 -0.240912020 0.076738490 C4 C 0.613608530 -0.158184690 0.093968710 C5 C 0.590188570 -0.148462600 0.186450500 C6 C 0.741485940 -0.064253010 0.203121280 C7 C 0.635458570 0.066666100 0.287817510 C8 C 0.440994520 0.196761620 0.378725750 C9 C 0.617005700 0.157306000 0.459563600 C10 C 0.639700350 0.229323610 0.511054170 C11 C 0.479913550 0.338268530 0.483849910 C12 C 0.294216800 0.381328480 0.401748750 C13 C 0.126956210 0.493637590 0.371685750 C14 C -0.047395700 0.535269650 0.290480170 C15 C -0.060434350 0.466503850 0.234583300 C16 C 0.097693980 0.357080950 0.261868160 C17 C 0.276421160 0.310674000 0.346501100 H1 H 0.209506460 0.117521030 0.316745750 H2 H 0.231193720 -0.392609950 0.036569390 H3 H 0.514711670 -0.392529340 -0.063720690 H4 H 0.208863440 -0.287536340 -0.097950120 H5 H 0.638660300 -0.194167110 -0.082505750 H6 H 0.334257450 -0.297667390 0.144361460 H7 H 0.746377300 -0.100159540 0.025618830 H8 H 0.457543980 -0.205124420 0.255527980 H9 H 0.903745290 -0.110425420 0.259677260 H10 H 0.850260370 -0.003755950 0.128434500 H11 H 0.740697300 0.070911370 0.482282950 H12 H 0.782002260 0.196780390 0.573720650 H13 H 0.493865620 0.392971580 0.524523930 H14 H 0.140368910 0.546544840 0.414165130 H15 H -0.173712480 0.621329250 0.268395440 H16 H -0.194474130 0.500804650 0.169269500 H17 H 0.090755930 0.306518330 0.216753880 #END data_NPL2016_0K_DIKVID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.4767 _cell_length_b 17.533 _cell_length_c 8.0238 _cell_angle_alpha 90.0 _cell_angle_beta 113.4601 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.666314070 0.144300490 0.071124420 Cl2 Cl 1.060099510 0.399716270 0.397581930 Cl3 Cl 2.333469730 -0.144307770 0.929928100 Cl4 Cl 1.940257580 -0.399675120 0.602607920 O1 O 1.006719450 0.064582140 0.331938480 O2 O 1.993566600 -0.064552170 0.669273850 N1 N 1.385090820 0.057061580 0.539060400 N2 N 1.616024080 -0.057187590 0.461600360 C1 C 1.023791730 0.140848830 0.350155350 C2 C 0.872159960 0.187302700 0.235234730 C3 C 0.881288290 0.266244670 0.248942020 C4 C 1.045839670 0.299768690 0.379156180 C5 C 1.199087150 0.255495140 0.494134560 C6 C 1.189738040 0.176271830 0.480697810 C7 C 1.350484280 0.128647460 0.617142660 C8 C 1.472023830 0.070914710 0.406665550 C9 C 1.505435910 0.003627270 0.679382060 C10 C 1.977298200 -0.140754340 0.649106700 C11 C 2.128586110 -0.187270220 0.764436170 C12 C 2.119539860 -0.266201620 0.750705020 C13 C 1.955142220 -0.299711850 0.620245080 C14 C 1.802332160 -0.255409800 0.504753330 C15 C 1.812686200 -0.176145850 0.516686430 C16 C 1.649134760 -0.128781200 0.382581050 C17 C 1.528688810 -0.071040190 0.593689940 C18 C 1.495439090 -0.003745780 0.321168210 H1 H 1.135413510 0.042762960 0.409487270 H2 H 0.762138820 0.300617550 0.158693490 H3 H 1.326397470 0.282652630 0.594710740 H4 H 1.307861690 0.112843470 0.728331750 H5 H 1.484856480 0.162629880 0.676907800 H6 H 1.377118230 0.109250960 0.301515520 H7 H 1.615080670 0.098860890 0.473102880 H8 H 1.650552760 0.028028350 0.758340950 H9 H 1.434618380 -0.007194010 0.772688600 H10 H 1.865205030 -0.042720960 0.590880360 H11 H 2.238381710 -0.300579450 0.841394300 H12 H 1.674850420 -0.282566200 0.404410130 H13 H 1.687858380 -0.112970440 0.269037430 H14 H 1.515008960 -0.163035870 0.325701210 H15 H 1.623297560 -0.109476690 0.698777160 H16 H 1.385515180 -0.098846680 0.526884130 H17 H 1.350379380 -0.028280650 0.242611720 H18 H 1.566025230 0.007041600 0.227681130 #END data_NPL2016_0K_DIKVID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z _cell_length_a 10.6423 _cell_length_b 12.0095 _cell_length_c 15.3506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.686708470 0.324137730 0.739704950 Cl2 Cl 1.030877010 0.616222300 0.614003540 Cl3 Cl 1.314609230 -0.322932740 0.260857040 Cl4 Cl 0.971551910 -0.616801180 0.385412460 O1 O 0.860936580 0.154964000 0.674042760 O2 O 1.140109010 -0.154722330 0.327224720 N1 N 1.031449870 0.088168560 0.558688630 N2 N 0.968779250 -0.089457260 0.441980090 C1 C 0.901794560 0.259270890 0.658636980 C2 C 0.829189950 0.349856910 0.686675250 C3 C 0.867812670 0.459007850 0.673689420 C4 C 0.980901540 0.478437690 0.631260150 C5 C 1.054571660 0.390696140 0.602096270 C6 C 1.015880840 0.281214880 0.615246980 C7 C 1.101480320 0.186097310 0.589623980 C8 C 0.966525480 0.110068780 0.475960960 C9 C 1.111462960 -0.010654440 0.551094840 C10 C 1.098437410 -0.259116750 0.341024970 C11 C 1.171568860 -0.349383080 0.312942720 C12 C 1.133452210 -0.458724030 0.325575980 C13 C 1.020434250 -0.478751850 0.367928120 C14 C 0.946165370 -0.391392360 0.397029680 C15 C 0.983523720 -0.281663090 0.383160900 C16 C 0.898402360 -0.187203350 0.411135250 C17 C 1.033269250 -0.111201790 0.524905790 C18 C 0.888722030 0.009435170 0.449414890 H1 H 0.915612980 0.104974220 0.639294320 H2 H 0.810025800 0.527216960 0.696099100 H3 H 1.142382270 0.407446100 0.568972360 H4 H 1.155215370 0.159358840 0.646806610 H5 H 1.169734400 0.214684020 0.540641030 H6 H 0.905403220 0.182235360 0.484107430 H7 H 1.035015900 0.129657310 0.424348710 H8 H 1.186282590 0.002569800 0.502567890 H9 H 1.156001650 -0.026201610 0.614018770 H10 H 1.084212780 -0.105062850 0.361322550 H11 H 1.191726970 -0.526616880 0.303187600 H12 H 0.858583530 -0.408604550 0.430297050 H13 H 0.842700060 -0.159729840 0.355075700 H14 H 0.831781120 -0.216866520 0.460785230 H15 H 1.093984700 -0.183702230 0.517051570 H16 H 0.964466630 -0.130124830 0.576454140 H17 H 0.813807100 -0.004077770 0.497836320 H18 H 0.844427010 0.025082970 0.386436500 #END data_NPL2016_0K_DIUREA04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.3125 _cell_length_b 8.3982 _cell_length_c 10.4276 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 77.7677 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.170325390 0.672006830 0.352658020 N2 N -0.128516320 0.664430820 0.146974940 N3 N 0.179783090 0.617985180 0.120993350 N4 N -0.110341540 0.614889640 0.379034420 O1 O -0.010040960 0.774288130 -0.031489000 O2 O -0.004938900 0.776682170 0.531222630 C1 C 0.010934670 0.696770530 0.066863420 C2 C 0.156947990 0.559902430 0.248739980 C3 C 0.015291930 0.698802820 0.433035410 C4 C -0.056164160 0.555646030 0.252001340 H1 H 0.293853260 0.683371630 0.390120000 H2 H -0.257135060 0.671900560 0.109792590 H3 H 0.297867400 0.652257820 0.093725400 H4 H 0.247923290 0.440440180 0.264638970 H5 H -0.245364490 0.644207690 0.406464460 H6 H -0.082585700 0.433668050 0.237479370 #END data_NPL2016_0K_DIUREA05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 13.1294 _cell_length_b 10.2707 _cell_length_c 4.6097 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.630335640 0.962674820 0.356046480 O2 O 0.628969290 1.538953890 0.360996280 N1 N 0.520370840 1.131531080 0.238221440 N2 N 0.676186720 1.135552810 0.058653320 N3 N 0.519635890 1.369722990 0.239942860 N4 N 0.672078920 1.373345010 0.040524530 C1 C 0.611594200 1.064123630 0.234549250 C2 C 0.609661060 1.439702510 0.231458300 C3 C 0.520512160 1.250797090 0.072536500 C4 C 0.631172880 1.251720980 -0.062666890 H1 H 0.463107190 1.103016000 0.368160840 H2 H 0.741170350 1.096604430 -0.017152910 H3 H 0.463114350 1.396066200 0.374684770 H4 H 0.740472310 1.408183340 -0.018675490 H5 H 0.460169470 1.250698690 -0.090659410 H6 H 0.630444090 1.248135810 -0.299599990 #END data_NPL2016_0K_DLMAND02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.8391 _cell_length_b 29.0676 _cell_length_c 8.6902 _cell_angle_alpha 90.0 _cell_angle_beta 93.7689 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305064220 0.054734260 0.330247890 C2 C 0.532496370 0.069402910 0.267671360 C3 C 0.556765500 0.121266100 0.268453020 C4 C 0.513145560 0.146128090 0.400920990 C5 C 0.536753330 0.193693960 0.403364540 C6 C 0.604013060 0.216859680 0.273219060 C7 C 0.647520860 0.192230580 0.140977660 C8 C 0.623451990 0.144535170 0.138722610 O1 O 0.123599870 0.069707950 0.240727120 O2 O 0.289477490 0.031302640 0.443403790 O3 O 0.716844330 0.050949830 0.361396580 H1 H 0.531187330 0.056909930 0.148218290 H2 H 0.463492040 0.127967700 0.502508740 H3 H 0.502719680 0.212753120 0.506591040 H4 H 0.622346150 0.253962300 0.275128240 H5 H 0.700220200 0.210064840 0.039641560 H6 H 0.657265520 0.125302500 0.035718860 H7 H -0.014431660 0.059343610 0.286136930 H8 H 0.675520730 0.020216740 0.390956980 C9 C 0.776175480 0.053193630 0.820710920 C10 C 0.997069010 0.065772650 0.745906220 C11 C 1.039501520 0.117268210 0.753506680 C12 C 1.099447400 0.137954820 0.895458850 C13 C 1.135570280 0.185163770 0.904634760 C14 C 1.111783400 0.212142450 0.771843250 C15 C 1.051882950 0.191655520 0.630134540 C16 C 1.015792950 0.144320270 0.621220500 O4 O 0.591909020 0.075601000 0.758867330 O5 O 0.770393890 0.025907870 0.925105300 O6 O 1.179401640 0.039860960 0.815362700 H9 H 0.970815820 0.055830570 0.624195670 H10 H 1.120524700 0.116816550 0.998193180 H11 H 1.182527260 0.200970460 1.015195460 H12 H 1.140470540 0.248937950 0.778987560 H13 H 1.034170260 0.212425180 0.526459920 H14 H 0.969268280 0.128324080 0.510810990 H15 H 0.456266140 0.062805020 0.800975770 H16 H 1.123084010 0.025180470 0.905393130 #END data_NPL2016_0K_DLMAND03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.2039 _cell_length_b 16.2072 _cell_length_c 10.4033 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246200620 0.521167330 0.050425320 C2 C 0.261615290 0.544295340 -0.091352680 C3 C 0.282054670 0.636775360 -0.105636660 C4 C 0.384635540 0.678090560 -0.030262770 C5 C 0.408701740 0.762151860 -0.046943890 C6 C 0.330251230 0.805761890 -0.139167230 C7 C 0.227932160 0.764950220 -0.214554050 C8 C 0.204261980 0.680782940 -0.197944830 O1 O 0.120029240 0.549391680 0.099899420 O2 O 0.336496070 0.485263390 0.112506600 O3 O 0.371951510 0.497229470 -0.150585010 H1 H 0.160447620 0.526649130 -0.138858600 H2 H 0.444886700 0.644509110 0.042603310 H3 H 0.488094690 0.793658060 0.012291310 H4 H 0.348631320 0.871287210 -0.152032190 H5 H 0.166625170 0.798629350 -0.286370550 H6 H 0.125022910 0.648952100 -0.257005460 H7 H 0.119091890 0.534379580 0.190034760 H8 H 0.463710710 0.517321360 -0.118850280 #END data_NPL2016_0K_DMADEN10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0339 _cell_length_b 6.0382 _cell_length_c 23.9265 _cell_angle_alpha 90.0 _cell_angle_beta 112.1869 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.735978670 0.204224700 0.342602900 N2 N 0.644834230 0.499002660 0.272087040 N3 N 0.941786030 0.141282810 0.384094460 N4 N 0.961711620 0.540804680 0.309228090 N5 N 0.793878150 0.719161690 0.250181600 C1 C 0.643251550 0.324303100 0.305852190 C2 C 0.756900160 0.550927030 0.278057100 C3 C 0.862008380 0.442812320 0.314183480 C4 C 0.847414570 0.260127920 0.347602910 C5 C 0.917419070 0.703927060 0.271066340 C6 C 0.716382300 0.883058630 0.209573650 C7 C 0.928097330 -0.045908230 0.419111350 H1 H 0.555412570 0.271277990 0.303547470 H2 H 1.024778490 0.185811190 0.387721200 H3 H 0.969326700 0.818288310 0.256003330 H4 H 0.696887180 1.018599920 0.234734880 H5 H 0.759906740 0.948678790 0.180558490 H6 H 0.632185810 0.803683610 0.181985370 H7 H 1.016472390 -0.116858420 0.443677850 H8 H 0.870002930 -0.172449250 0.389823340 H9 H 0.888308550 0.004901860 0.451307120 N6 N 0.208683800 0.086390290 0.417936200 N7 N 0.309819430 -0.167302250 0.375083050 N8 N 0.302459090 0.393421150 0.475533480 N9 N 0.526224060 0.245198060 0.454033110 N10 N 0.518697010 -0.061414880 0.398989100 C8 C 0.215994740 -0.092892320 0.386302770 C9 C 0.405978630 -0.037381490 0.400457390 C10 C 0.412778710 0.152915620 0.434687630 C11 C 0.306625630 0.213740800 0.442857600 C12 C 0.586017640 0.113264880 0.431926400 C13 C 0.556159480 -0.237188950 0.368563960 C14 C 0.197545240 0.453576950 0.488258290 H10 H 0.134107270 -0.189405800 0.367332580 H11 H 0.377003170 0.486780070 0.492785300 H12 H 0.678998350 0.133134930 0.437824650 H13 H 0.650270680 -0.212830860 0.375724920 H14 H 0.502149720 -0.234413420 0.320271270 H15 H 0.545091630 -0.398062660 0.386577980 H16 H 0.133304850 0.551480560 0.451744820 H17 H 0.152007850 0.304043540 0.493729980 H18 H 0.226143650 0.550278700 0.529821450 #END data_NPL2016_0K_DMADEN11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7169 _cell_length_b 7.8963 _cell_length_c 15.3382 _cell_angle_alpha 90.0 _cell_angle_beta 100.1639 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538740240 0.339599230 0.693288280 C2 C 0.499286580 0.271117250 0.551738030 C3 C 0.315089750 0.190791130 0.553712630 C4 C 0.249050160 0.190972330 0.636136250 C5 C 0.364985680 0.167152030 0.421236890 C6 C -0.001458990 0.125723140 0.730008830 C7 C 0.706366580 0.314423280 0.431797180 N1 N 0.364787240 0.267270340 0.705431100 N2 N 0.617932120 0.347731870 0.619587280 N3 N 0.529654300 0.255546520 0.465547860 N4 N 0.233003300 0.126491140 0.471375410 N5 N 0.073922600 0.117241140 0.646929330 H1 H 0.625906500 0.399302030 0.751542550 H2 H 0.351295590 0.137548890 0.351672300 H3 H -0.025493500 0.256778950 0.748738790 H4 H -0.144448950 0.057323400 0.722158340 H5 H 0.105684220 0.068265730 0.783707290 H6 H 0.818555620 0.213633660 0.433729090 H7 H 0.661770440 0.359241040 0.363918290 H8 H 0.773390980 0.418224990 0.473742540 H9 H -0.014284380 0.064678690 0.594032910 #END data_NPL2016_0K_DMBZAC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0929 _cell_length_b 8.8385 _cell_length_c 6.7523 _cell_angle_alpha 100.257 _cell_angle_beta 110.4087 _cell_angle_gamma 98.2737 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931313040 0.174345390 0.562732710 C2 C 1.090326030 0.271390680 0.532103580 C3 C 1.039981820 0.327824310 0.341474300 C4 C 0.837688370 0.287518830 0.188484060 C5 C 0.681934770 0.191743270 0.219205130 C6 C 0.728813720 0.135844770 0.405399480 C7 C 0.968547200 0.108492120 0.758419740 C8 C 1.312086320 0.319594800 0.691617820 C9 C 1.203557470 0.432227860 0.301051260 O1 O 1.131204470 0.121824280 0.907203000 O2 O 0.791695780 0.024354390 0.757022520 H1 H 0.829236390 -0.016951670 0.885347860 H2 H 0.802055150 0.332180190 0.043113870 H3 H 0.525308920 0.161285390 0.098801930 H4 H 0.609550330 0.061555230 0.431809050 H5 H 1.414008000 0.286046750 0.609774470 H6 H 1.337726900 0.266812020 0.828890010 H7 H 1.358110200 0.448099090 0.752852800 H8 H 1.320627900 0.369830820 0.280353440 H9 H 1.135382860 0.472404850 0.153672460 H10 H 1.284395440 0.536302180 0.436680700 #END data_NPL2016_0K_DMBZAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5095 _cell_length_b 7.4566 _cell_length_c 7.7718 _cell_angle_alpha 110.4401 _cell_angle_beta 103.9669 _cell_angle_gamma 98.1641 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636061980 0.324869720 0.566170880 C2 C 0.445711970 0.241934490 0.541341120 C3 C 0.315827410 0.155678820 0.352563630 C4 C 0.376160550 0.155533690 0.196382140 C5 C 0.563081150 0.240263160 0.222214940 C6 C 0.692259040 0.324482730 0.406448190 C7 C 0.784859090 0.407810880 0.758719060 C8 C 0.373325760 0.243504900 0.706757930 C9 C 0.111320950 0.061755390 0.316484300 O1 O 0.949369170 0.509640530 0.757558290 O2 O 0.772486960 0.388329770 0.903887560 H1 H 1.041612220 0.547309260 0.882835640 H2 H 0.274471340 0.087703560 0.052119060 H3 H 0.607500200 0.239426550 0.099325880 H4 H 0.838459640 0.389512360 0.429322120 H5 H 0.469983660 0.348164730 0.845678400 H6 H 0.355263340 0.097634850 0.712938860 H7 H 0.234699040 0.276874770 0.686092060 H8 H 0.038038990 -0.018202330 0.161832290 H9 H 0.098602970 -0.042794980 0.385080520 H10 H 0.035702670 0.172187840 0.374069990 #END data_NPL2016_0K_DMFUSC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3917 _cell_length_b 18.7103 _cell_length_c 9.9181 _cell_angle_alpha 90.0 _cell_angle_beta 89.8397 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070019050 0.241031360 0.061151890 C2 C -0.093324470 0.231053270 0.010403650 C3 C -0.181197730 0.169495000 0.043811480 C4 C -0.332973810 0.158556800 -0.007632720 C5 C -0.399640470 0.208032380 -0.096101830 C6 C -0.312667110 0.268370370 -0.133238880 C7 C -0.161112860 0.279587540 -0.081377440 C8 C 0.165719370 0.175655590 0.082678530 C9 C 0.253509690 0.166504580 0.201637590 C10 C 0.342852100 0.104918770 0.222520490 C11 C 0.347134870 0.051601230 0.124578670 C12 C 0.260515080 0.059981180 0.005852560 C13 C 0.169828100 0.121118860 -0.014498740 C14 C 0.133494660 0.307944410 0.086899330 C15 C 0.033263990 0.369423740 0.113946370 C16 C 0.092938920 0.434699750 0.143529480 C17 C 0.267145340 0.446127770 0.146357280 C18 C 0.369996360 0.383684260 0.118905060 C19 C 0.304181520 0.319018290 0.094302890 C20 C -0.009706430 0.497190470 0.181419880 C21 C 0.546314400 0.396499860 0.118762630 O1 O 0.324358680 0.505178820 0.171521880 H1 H -0.130458030 0.130891440 0.112701610 H2 H -0.399386710 0.111252630 0.021135910 H3 H -0.517718370 0.199256240 -0.136849080 H4 H -0.362134760 0.306344410 -0.204225860 H5 H -0.092213400 0.325287000 -0.114272630 H6 H 0.248979250 0.207676340 0.278275160 H7 H 0.408758120 0.098478460 0.315541650 H8 H 0.417096220 0.003694900 0.140755060 H9 H 0.263843770 0.018796380 -0.070937610 H10 H 0.102597990 0.127512180 -0.106771320 H11 H -0.094480750 0.361304680 0.116957220 H12 H 0.380966300 0.273975480 0.072141610 H13 H -0.133613390 0.488476500 0.152539480 H14 H 0.034395600 0.545733530 0.132946700 H15 H -0.004732960 0.507071620 0.290129830 H16 H 0.612406340 0.346271820 0.116480520 H17 H 0.581720150 0.428927700 0.031846270 H18 H 0.580733220 0.426954230 0.208018530 #END data_NPL2016_0K_DMFUSC02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.8356 _cell_length_b 16.3078 _cell_length_c 8.095 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.297973940 0.916324000 0.501923680 C1 C 0.705725050 0.863535430 0.807134690 C2 C 0.717507110 0.828100140 0.973637330 C3 C 0.806072600 0.853212520 1.077794170 C4 C 0.819845520 0.818811490 1.233399190 C5 C 0.746982940 0.757267960 1.287510080 C6 C 0.660565190 0.730123320 1.184208510 C7 C 0.646151840 0.764825480 1.028875050 C8 C 0.812367080 0.884660770 0.721107310 C9 C 0.829333130 0.963818230 0.658405910 C10 C 0.930691300 0.984672780 0.582156450 C11 C 1.016442200 0.926694900 0.566848280 C12 C 1.000777050 0.847879320 0.629594270 C13 C 0.900142720 0.827297250 0.707646810 C14 C 0.602570190 0.875566390 0.731136250 C15 C 0.497892890 0.880138250 0.823917260 C16 C 0.396874830 0.894509890 0.751585610 C17 C 0.389282120 0.904370360 0.570402070 C18 C 0.495690520 0.900233290 0.475211250 C19 C 0.595013660 0.888480250 0.554237900 C20 C 0.289009330 0.903843180 0.846722900 C21 C 0.486429970 0.908917710 0.291338100 H1 H 0.863078650 0.900870070 1.036311620 H2 H 0.887732620 0.839876150 1.312581990 H3 H 0.758206590 0.730082320 1.408556490 H4 H 0.605031730 0.681101540 1.223926970 H5 H 0.581069740 0.741727590 0.947321400 H6 H 0.762645690 1.008863800 0.671124630 H7 H 0.942762970 1.046276590 0.535148280 H8 H 1.095258530 0.942865170 0.507010430 H9 H 1.067240540 0.802530680 0.617984070 H10 H 0.888299970 0.766272210 0.757623560 H11 H 0.502609530 0.875742490 0.957213930 H12 H 0.672303890 0.884620570 0.483017290 H13 H 0.255051900 0.965835670 0.832446590 H14 H 0.224433040 0.862315250 0.798627940 H15 H 0.301835850 0.891635510 0.977964040 H16 H 0.426830880 0.957554860 0.259897470 H17 H 0.568471610 0.921337050 0.235150080 H18 H 0.452104130 0.852778460 0.236541320 #END data_NPL2016_0K_DMNPYO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z _cell_length_a 7.5111 _cell_length_b 7.5111 _cell_length_c 13.1844 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197489860 0.397035740 0.038374970 C2 C 0.062972230 0.271752130 0.037788030 C3 C -0.115505000 0.321450100 0.081415060 C4 C 0.398601290 0.196343190 -0.038167750 C5 C 0.273101490 0.062063620 -0.038405200 C6 C 0.103132740 0.102663970 -0.001012500 C7 C 0.323102340 -0.116387320 -0.081958120 O1 O -0.182329070 0.003976360 -0.032104270 O2 O 0.482975190 0.481420090 0.000596980 O3 O 0.006231830 -0.182358220 0.033374930 N1 N 0.363881490 0.362526740 0.000245180 N2 N -0.034462410 -0.035831630 -0.000165370 H1 H 0.182618890 0.530260010 0.067848790 H2 H -0.219017510 0.313051260 0.023762530 H3 H -0.111313530 0.455894070 0.112355060 H4 H -0.153245900 0.230043280 0.142239140 H5 H 0.532304280 0.181392200 -0.066910060 H6 H 0.311796800 -0.220298090 -0.024709040 H7 H 0.458612650 -0.113032830 -0.111377710 H8 H 0.233507120 -0.152787580 -0.143918050 #END data_NPL2016_0K_DMNPYO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.5102 _cell_length_b 14.4447 _cell_length_c 13.8986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.632672090 0.323950690 0.098360310 N2 N 0.231410100 0.421867870 -0.089482380 C1 C 0.468487980 0.348697740 0.133021110 C2 C 0.333820480 0.380285280 0.073856830 C3 C 0.371035360 0.388334300 -0.024634900 C4 C 0.538879290 0.365362910 -0.062006260 C5 C 0.665047580 0.332422600 0.001571610 C6 C 0.156927650 0.404058820 0.118503590 C7 C 0.587760950 0.373525090 -0.166734070 O1 O 0.752167450 0.294217960 0.154436160 O2 O 0.082389040 0.388471370 -0.080290960 O3 O 0.271859940 0.480543910 -0.149242010 H1 H 0.455643030 0.341051500 0.209957890 H2 H 0.797445870 0.311370940 -0.019222170 H3 H 0.100643430 0.467089360 0.087865730 H4 H 0.060941230 0.348827720 0.105113680 H5 H 0.171775990 0.413306990 0.195933390 H6 H 0.723321270 0.349016240 -0.178302990 H7 H 0.497386050 0.333158330 -0.211852360 H8 H 0.578403920 0.445245480 -0.190336190 #END data_NPL2016_0K_DODDAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.3625 _cell_length_b 19.3153 _cell_length_c 11.3695 _cell_angle_alpha 90.0 _cell_angle_beta 97.1693 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815495470 0.970593700 0.573489270 C2 C 0.787411940 1.047185260 0.589371250 C3 C 0.723996350 0.935236610 0.477031870 C4 C 0.743808850 0.864055800 0.460697330 C5 C 0.644548110 0.828318610 0.353577060 C6 C 0.860152360 0.827638280 0.545455490 C7 C 0.953546590 0.861012060 0.642889090 C8 C 0.931216070 0.932114860 0.657122760 C9 C 1.192335620 0.971461530 0.932088060 C10 C 1.291540350 0.946789110 1.041458120 C11 C 1.328780510 0.873222140 1.076307150 C12 C 1.190709780 1.047250220 0.941955770 C13 C 1.336998650 1.124019930 1.106495140 C14 C 1.457349830 1.124810160 1.211894470 C15 C 1.506462670 1.187578030 1.266551200 C16 C 1.437609760 1.249726170 1.217325470 C17 C 1.318206220 1.248424800 1.112275290 C18 C 1.266899660 1.186156020 1.056233680 N1 N 1.020192480 0.967146110 0.755970980 N2 N 1.111772960 0.933952910 0.844678030 N3 N 1.348391970 0.998348020 1.109690510 N4 N 1.288202090 1.059896100 1.051419740 O1 O 1.116630350 1.088863130 0.868270930 H1 H 0.711426100 1.057723370 0.664312670 H2 H 0.709199210 1.069059160 0.510302530 H3 H 0.916768820 1.075575930 0.605143630 H4 H 0.633895650 0.964451780 0.412275890 H5 H 0.501066230 0.844233800 0.337960960 H6 H 0.648510830 0.772148610 0.364087850 H7 H 0.706529800 0.840880580 0.273526370 H8 H 0.878229060 0.772348660 0.535132880 H9 H 1.043041140 0.832837440 0.708793170 H10 H 1.017820940 1.020147160 0.762290290 H11 H 1.219424050 0.852670930 1.123215860 H12 H 1.336836760 0.841180870 0.998139990 H13 H 1.456754530 0.869521560 1.135626840 H14 H 1.509630260 1.076322460 1.249344610 H15 H 1.599641150 1.187730940 1.348278140 H16 H 1.476580270 1.298507960 1.260294470 H17 H 1.263521920 1.296370660 1.072927640 H18 H 1.174790510 1.185150590 0.974632300 #END data_NPL2016_0K_DODDAB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.881 _cell_length_b 5.0113 _cell_length_c 21.1767 _cell_angle_alpha 90.0 _cell_angle_beta 91.7379 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120644420 0.727701470 0.597745590 C2 C 0.166486010 0.605546150 0.606915440 C3 C 0.105328460 0.920659310 0.639408550 C4 C 0.063136520 1.037940940 0.632580760 C5 C 0.047726740 1.246887870 0.678271690 C6 C 0.035352030 0.956319950 0.581787200 C7 C 0.049219780 0.763520590 0.539802780 C8 C 0.091610020 0.648590670 0.547843380 C9 C 0.104094920 0.234119470 0.413806000 C10 C 0.090301090 0.169962800 0.349716840 C11 C 0.053171330 0.294656890 0.311623460 C12 C 0.142198650 0.058189530 0.429158370 C13 C 0.178034330 -0.294402230 0.362301160 C14 C 0.176044510 -0.421793120 0.303506170 C15 C 0.206522000 -0.622525270 0.290630660 C16 C 0.239024860 -0.698471940 0.335632320 C17 C 0.240730430 -0.570651370 0.394019450 C18 C 0.210558930 -0.369101300 0.407897560 N1 N 0.106530090 0.454607070 0.505523950 N2 N 0.087750530 0.421781090 0.449481800 N3 N 0.115177580 -0.018531360 0.327517870 N4 N 0.146806590 -0.090731810 0.374939870 O1 O 0.164685160 0.051265910 0.479133460 H1 H 0.164573620 0.400582440 0.624641420 H2 H 0.184727870 0.599070390 0.562950970 H3 H 0.186476970 0.720086440 0.641262750 H4 H 0.127471400 0.982755680 0.678238270 H5 H 0.073184960 1.285974700 0.715151030 H6 H 0.017153070 1.184095380 0.701240660 H7 H 0.040296740 1.435419230 0.654088970 H8 H 0.002345470 1.044014790 0.575297590 H9 H 0.027832490 0.699447590 0.500573020 H10 H 0.133108200 0.333874850 0.517804110 H11 H 0.053816480 0.223244520 0.263059540 H12 H 0.056335240 0.511913250 0.312059670 H13 H 0.020742120 0.246015260 0.331297320 H14 H 0.150728620 -0.361406750 0.268959420 H15 H 0.204736900 -0.720121450 0.244944620 H16 H 0.262687600 -0.855178860 0.325312750 H17 H 0.265826580 -0.627577930 0.429527000 H18 H 0.211878570 -0.270081470 0.453150340 #END data_NPL2016_0K_DOPDAN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,-y,1/2+z _cell_length_a 10.9091 _cell_length_b 7.5665 _cell_length_c 23.2692 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.615206360 0.922757050 0.300725200 N2 N 0.651451910 1.030190300 0.210744980 N3 N 0.554151180 0.803179990 0.386502560 C1 C 0.700724910 0.978441310 0.263808660 C2 C 0.825812310 0.981080680 0.276603120 C3 C 0.859949550 0.922097560 0.330879880 C4 C 0.773134410 0.862722160 0.370042960 C5 C 0.650635120 0.867975150 0.352633770 C6 C 0.707935330 1.120127360 0.166534550 C7 C 0.621939560 1.177402580 0.118734180 C8 C 0.549443130 0.800159950 0.445908660 C9 C 0.430099530 0.727456580 0.469831620 O1 O 0.817102030 1.151610310 0.164909380 O2 O 0.633453920 0.846421660 0.476603940 H1 H 0.890777060 1.027732730 0.245203300 H2 H 0.956077500 0.921013250 0.342631870 H3 H 0.797042000 0.818166730 0.412577080 H4 H 0.559429750 1.016869810 0.209430570 H5 H 0.632452150 1.319580940 0.112617460 H6 H 0.525675930 1.147145220 0.126826200 H7 H 0.650420680 1.113050680 0.078911300 H8 H 0.474112260 0.783760740 0.365699410 H9 H 0.367742670 0.836797530 0.479411430 H10 H 0.450258290 0.659442430 0.509963220 H11 H 0.384334920 0.637009860 0.440236830 #END data_NPL2016_0K_DOPDAN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0301 _cell_length_b 9.361 _cell_length_c 9.5537 _cell_angle_alpha 90.0 _cell_angle_beta 97.878 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.406616640 0.853623230 0.264590420 O2 O -0.000700720 1.336713430 0.688699640 N1 N 0.350314570 0.844857620 0.486516940 N2 N 0.212237970 0.988164470 0.578652920 N3 N 0.072810220 1.107729760 0.690222940 C1 C 0.298455510 0.981468950 0.493695280 C2 C 0.340153640 1.100531420 0.426334340 C3 C 0.284665750 1.230511440 0.447538450 C4 C 0.193616580 1.240781690 0.534251430 C5 C 0.161048250 1.114776900 0.598129530 C6 C -0.001945010 1.214148100 0.730216840 C7 C -0.087666180 1.163414550 0.831525010 C8 C 0.390083850 0.785220990 0.368157070 C9 C 0.413519220 0.625572400 0.379243070 H1 H 0.323776500 0.775686190 0.557564640 H2 H 0.062588870 1.008714850 0.728889860 H3 H 0.410166840 1.089146160 0.358728910 H4 H 0.313450170 1.325752340 0.396625730 H5 H 0.148905280 1.339867810 0.553208570 H6 H -0.041235030 1.094009720 0.913951990 H7 H -0.124031780 1.256620170 0.879547910 H8 H -0.163869690 1.103670180 0.773720780 H9 H 0.499117970 0.602676080 0.338683600 H10 H 0.418306910 0.584293110 0.486702390 H11 H 0.340186940 0.570276140 0.311753970 #END data_NPL2016_0K_DPGUAN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 9.1356 _cell_length_b 20.7805 _cell_length_c 12.3694 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 94.7653 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.201608340 0.365559650 0.549626250 N2 N 0.286757480 0.380083560 0.375851690 N3 N 0.038939230 0.396847570 0.418166010 C1 C 0.167058380 0.381606880 0.444371740 C2 C 0.001486090 0.403158770 0.309039860 C3 C -0.032679820 0.463314060 0.269370570 C4 C -0.075391240 0.470100930 0.162368480 C5 C -0.085653910 0.417145370 0.092760610 C6 C -0.053042800 0.357071330 0.131656500 C7 C -0.009846880 0.349935850 0.238595660 C8 C 0.104232230 0.349921220 0.635375950 C9 C 0.155565380 0.361096400 0.740924550 C10 C 0.066470310 0.343977490 0.829141230 C11 C -0.075978660 0.316280300 0.813531790 C12 C -0.127540320 0.305882880 0.708439280 C13 C -0.039184770 0.322323110 0.619510340 H1 H 0.306694790 0.378042890 0.570935790 H2 H 0.357108110 0.346267560 0.390791480 H3 H 0.267371160 0.387301910 0.296696780 H4 H -0.025595170 0.504082400 0.324238150 H5 H -0.101197730 0.517047500 0.133188300 H6 H -0.119610320 0.422549200 0.009558820 H7 H -0.061990540 0.315347970 0.078670900 H8 H 0.013388880 0.302954150 0.269191460 H9 H 0.266040320 0.383295550 0.753575140 H10 H 0.108473240 0.352841530 0.910206730 H11 H -0.145967730 0.303265390 0.882135860 H12 H -0.238529140 0.284699160 0.695031720 H13 H -0.081015820 0.315273990 0.538442880 N4 N 0.339800560 0.144064420 0.971503610 N5 N 0.232047740 0.045066500 1.023059310 N6 N 0.449915570 0.089387760 1.110337020 C14 C 0.346362720 0.092369840 1.041161470 C15 C 0.439438830 0.043694060 1.193699200 C16 C 0.322886490 0.039422900 1.268282400 C17 C 0.319942020 -0.004723320 1.353030350 C18 C 0.432456820 -0.045435830 1.365357450 C19 C 0.549003150 -0.041132240 1.292214000 C20 C 0.553000650 0.002986340 1.207611290 C21 C 0.422736630 0.204109320 0.971794290 C22 C 0.416204140 0.242306230 0.878764400 C23 C 0.491104780 0.303175250 0.873938130 C24 C 0.574566680 0.327015150 0.961601420 C25 C 0.581651680 0.288893250 1.053711680 C26 C 0.507066810 0.227838890 1.059858560 H14 H 0.284476340 0.133458810 0.902350850 H15 H 0.133366790 0.060813350 1.005073940 H16 H 0.226580360 0.008520550 1.077026370 H17 H 0.236647270 0.071962260 1.260456950 H18 H 0.229593830 -0.006948750 1.410147910 H19 H 0.430016980 -0.079670160 1.431520550 H20 H 0.637764180 -0.072258230 1.301337530 H21 H 0.643669850 0.007027590 1.150921480 H22 H 0.351552090 0.224011130 0.810017560 H23 H 0.484433170 0.331876100 0.801203630 H24 H 0.633528990 0.374391030 0.957933980 H25 H 0.646836090 0.306621400 1.122381240 H26 H 0.515699200 0.197926930 1.130391700 #END data_NPL2016_0K_DPGUAN03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.2962 _cell_length_b 11.9636 _cell_length_c 21.123 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.017111060 0.399969940 0.256885970 N2 N -0.048619330 0.263807530 0.329250990 N3 N 0.187903500 0.340014580 0.329988610 C1 C 0.060514470 0.333347520 0.307360830 C2 C 0.232601840 0.274375410 0.381197100 C3 C 0.301487500 0.327468280 0.432122850 C4 C 0.353692030 0.265969130 0.482957120 C5 C 0.340569990 0.149851460 0.483889730 C6 C 0.274849150 0.096070520 0.433089220 C7 C 0.221384400 0.157204230 0.382178600 C8 C 0.108016000 0.444942400 0.209537180 C9 C 0.056491420 0.446852090 0.147273460 C10 C 0.138551780 0.493233190 0.098964710 C11 C 0.274045000 0.537233980 0.111954970 C12 C 0.325506020 0.534624770 0.173851810 C13 C 0.243795670 0.489559470 0.222784900 H1 H -0.079714480 0.378992250 0.238839670 H2 H -0.036008440 0.237329230 0.374369340 H3 H -0.150704450 0.288553650 0.320775710 H4 H 0.312688260 0.417566250 0.430687130 H5 H 0.405779440 0.308842410 0.521948520 H6 H 0.382134180 0.101982180 0.523403910 H7 H 0.265707920 0.005699160 0.432757940 H8 H 0.172547990 0.114615180 0.342345190 H9 H -0.048425010 0.411543100 0.136691170 H10 H 0.096716530 0.494077680 0.051071420 H11 H 0.338625240 0.572873520 0.074337920 H12 H 0.430876280 0.568518750 0.184574000 H13 H 0.283882800 0.486591950 0.270641190 N4 N 0.559735670 0.386527780 0.316349500 N5 N 0.463020770 0.251823670 0.251358500 N6 N 0.693863640 0.328919900 0.228982380 C14 C 0.579213130 0.322756130 0.262314910 C15 C 0.702345310 0.275086400 0.170206040 C16 C 0.808267550 0.193491860 0.160364950 C17 C 0.822779160 0.142001610 0.101727150 C18 C 0.733012820 0.171189960 0.051483780 C19 C 0.628668140 0.253170960 0.060545190 C20 C 0.613196960 0.304890240 0.119192360 C21 C 0.642104300 0.477191240 0.338058750 C22 C 0.632656140 0.504576320 0.402410660 C23 C 0.706528230 0.596091910 0.426529880 C24 C 0.792223800 0.661274070 0.387032310 C25 C 0.802550780 0.633353880 0.323181730 C26 C 0.728698150 0.542296770 0.298309420 H14 H 0.494779150 0.351143500 0.348922420 H15 H 0.463122180 0.215704030 0.208130140 H16 H 0.365890050 0.284222980 0.262445530 H17 H 0.878296700 0.172018370 0.199502710 H18 H 0.905099610 0.078855540 0.095130470 H19 H 0.745091550 0.131235740 0.005763680 H20 H 0.559396360 0.277742110 0.021647950 H21 H 0.533990040 0.370447190 0.125715140 H22 H 0.566735400 0.453686230 0.433549800 H23 H 0.697473020 0.615952580 0.476438070 H24 H 0.850491770 0.732356770 0.405775860 H25 H 0.869499280 0.682929440 0.291915860 H26 H 0.739693300 0.519742460 0.249124440 #END data_NPL2016_0K_DPIPDS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1315 _cell_length_b 11.0229 _cell_length_c 11.1231 _cell_angle_alpha 90.0 _cell_angle_beta 97.3646 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.922270930 0.298735450 0.347912800 N2 N 1.318426920 0.262717560 0.305186280 S1 S 1.028615070 0.376736790 0.270974730 S2 S 1.227844620 0.369058620 0.369284180 C1 C 0.890522240 0.353271300 0.461023240 C2 C 0.759013940 0.302715570 0.493156980 C3 C 0.763039820 0.163993850 0.501458150 C4 C 0.806749850 0.109041790 0.386232260 C5 C 0.935296980 0.166608610 0.354688320 C6 C 1.282649100 0.135399970 0.320969820 C7 C 1.395741110 0.051978590 0.293834800 C8 C 1.432494880 0.075216800 0.166474970 C9 C 1.460356650 0.210301560 0.149136370 C10 C 1.345863440 0.289265790 0.181250180 H1 H 0.970945340 0.335039640 0.535375560 H2 H 0.884459930 0.451230560 0.448039270 H3 H 0.738178570 0.342477210 0.578860290 H4 H 0.679068030 0.330859640 0.422997030 H5 H 0.665983690 0.128054700 0.516676900 H6 H 0.821220860 0.011014640 0.396341620 H7 H 0.728550020 0.123492400 0.310012710 H8 H 0.957959750 0.133832550 0.267159870 H9 H 1.019070860 0.141384850 0.423388410 H10 H 1.262163290 0.123517380 0.414125360 H11 H 1.191135860 0.112712270 0.260521950 H12 H 1.365755430 -0.042497610 0.303696060 H13 H 1.482368920 0.068680990 0.361341630 H14 H 1.518615420 0.020585550 0.150463390 H15 H 1.349511060 0.046858280 0.099141690 H16 H 1.476420270 0.228839320 0.055470630 H17 H 1.551289480 0.236389150 0.207472700 H18 H 1.256096240 0.273058650 0.116170960 H19 H 1.370668650 0.385287860 0.176945640 H20 H 0.833933780 0.137176900 0.579921410 #END data_NPL2016_0K_DPIPDS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.1975 _cell_length_b 10.4734 _cell_length_c 11.4947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.333917460 0.117467290 0.248728570 N2 N 0.631692240 0.061514160 0.012920740 C1 C 0.337543690 -0.022579440 0.251190340 C2 C 0.213036700 -0.074807970 0.307976740 C3 C 0.091078030 -0.027951290 0.243285560 C4 C 0.091752170 0.118199950 0.238655760 C5 C 0.219405120 0.168257530 0.185909580 C6 C 0.587001290 -0.069592870 0.032283590 C7 C 0.674258760 -0.164049840 -0.033592250 C8 C 0.819113610 -0.144247510 -0.002816580 C9 C 0.858633830 -0.004530290 -0.019906380 C10 C 0.767813330 0.083090570 0.049724560 S1 S 0.477911630 0.194013050 0.221462880 S2 S 0.524213980 0.181940850 0.037890400 H1 H 0.424688300 -0.051514720 0.299454910 H2 H 0.345995050 -0.061004760 0.162307330 H3 H 0.209613680 -0.042968160 0.398649690 H4 H 0.217541850 -0.179210190 0.308560800 H5 H 0.001857390 -0.062712750 0.285482040 H6 H 0.091316360 -0.066419580 0.154515830 H7 H 0.081431230 0.156489430 0.326830190 H8 H 0.009235320 0.154105240 0.187366830 H9 H 0.224693690 0.141525990 0.093361700 H10 H 0.223872040 0.272159760 0.190839230 H11 H 0.485786480 -0.076410360 0.002354710 H12 H 0.588199080 -0.091984980 0.125980790 H13 H 0.660050570 -0.149570450 -0.127077240 H14 H 0.643208490 -0.261507260 -0.013196310 H15 H 0.880976350 -0.207135850 -0.055327480 H16 H 0.835176800 -0.170907090 0.088402010 H17 H 0.849868920 0.021385920 -0.111859850 H18 H 0.960323870 0.011276820 0.006687470 H19 H 0.778722280 0.063733410 0.143492350 H20 H 0.791132480 0.183289680 0.034728450 #END data_NPL2016_0K_DPYRAM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 17.7027 _cell_length_b 12.5712 _cell_length_c 7.89 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.478746090 0.867636500 0.215906940 C2 C 0.803317440 0.970826970 0.560635590 C3 C 0.449468990 0.768378920 0.176498890 C4 C 0.491106230 0.679126170 0.225921320 C5 C 0.558762330 0.692882580 0.310205570 C6 C 0.584262840 0.797398070 0.341116170 C7 C 0.688712340 0.903352730 0.478170110 C8 C 0.651681440 0.999246790 0.515474650 C9 C 0.695082690 1.082898020 0.575487320 C10 C 0.772593460 1.069631440 0.598945570 N1 N 0.544392480 0.882991610 0.296268320 N2 N 0.651953720 0.810855880 0.426369250 N3 N 0.762953450 0.889162250 0.501819820 H1 H 0.448300570 0.939510050 0.181644450 H2 H 0.863270190 0.955868970 0.577690160 H3 H 0.396068750 0.760918130 0.110842710 H4 H 0.470467010 0.599623270 0.199788080 H5 H 0.592005430 0.625367470 0.351809020 H6 H 0.687030370 0.747498360 0.426696080 H7 H 0.591854830 1.006694730 0.493176450 H8 H 0.668278970 1.158230310 0.604762420 H9 H 0.807936090 1.133446560 0.645774740 #END data_NPL2016_0K_DPYRAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6196 _cell_length_b 10.7521 _cell_length_c 10.1312 _cell_angle_alpha 89.9101 _cell_angle_beta 96.5211 _cell_angle_gamma 106.3522 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.820893870 0.332558360 0.074387800 N2 N 0.575428600 0.266484010 0.155058760 N3 N 0.465360910 0.082517290 0.275184300 C1 C 0.941836360 0.309514070 0.016204100 C2 C 0.948915290 0.186074960 -0.016812120 C3 C 0.821005530 0.081114570 0.012062480 C4 C 0.693556000 0.102195410 0.071918840 C5 C 0.699776650 0.230871630 0.102853950 C6 C 0.450518160 0.192640360 0.221463880 C7 C 0.309827380 0.234117740 0.225067120 C8 C 0.186036890 0.160793240 0.292097210 C9 C 0.201865780 0.046621890 0.350668970 C10 C 0.343005720 0.012111780 0.337737330 H1 H 1.037556040 0.394757000 -0.004879220 H2 H 1.050190260 0.172699850 -0.063523480 H3 H 0.820067450 -0.017189000 -0.012618300 H4 H 0.594301190 0.023284590 0.097805420 H5 H 0.583672080 0.361679720 0.148134290 H6 H 0.300178590 0.321799950 0.176205790 H7 H 0.076985530 0.191026610 0.297165950 H8 H 0.107278450 -0.013958210 0.403223210 H9 H 0.360179810 -0.076711160 0.379851610 N4 N 0.615127940 0.558279890 0.172575580 N5 N 0.874513820 0.566537120 0.254208260 N6 N 1.065273610 0.691579280 0.422068360 C11 C 0.488254410 0.606870700 0.156471700 C12 C 0.487982690 0.724086790 0.213994110 C13 C 0.629369990 0.794045530 0.291970280 C14 C 0.763702420 0.746339670 0.310063150 C15 C 0.750086020 0.626294080 0.248472600 C16 C 1.017423240 0.587813580 0.339375700 C17 C 1.108882170 0.498073610 0.334151850 C18 C 1.252329240 0.518607950 0.417784460 C19 C 1.302897010 0.626880580 0.504949240 C20 C 1.204583370 0.709231440 0.502443820 H10 H 0.381606840 0.548576120 0.094287790 H11 H 0.381450040 0.759070540 0.197977920 H12 H 0.635708180 0.886347960 0.338530150 H13 H 0.875286180 0.796833880 0.369755110 H14 H 0.842478070 0.482953090 0.199408140 H15 H 1.066337460 0.414837390 0.265765400 H16 H 1.324482250 0.450925080 0.415636920 H17 H 1.414521320 0.646353500 0.572092000 H18 H 1.238341540 0.794753960 0.568085980 #END data_NPL2016_0K_DPYRAM02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7925 _cell_length_b 8.4065 _cell_length_c 24.5297 _cell_angle_alpha 90.0 _cell_angle_beta 96.55 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.654004220 0.460234310 0.455383580 N2 N 0.629843200 0.669546930 0.512984600 N3 N 0.791753390 0.418721440 0.380343030 C1 C 0.719734840 0.596093430 0.480311240 C2 C 0.869421170 0.646626580 0.474756070 C3 C 0.923828160 0.779754000 0.503991480 C4 C 0.830991890 0.858307580 0.537845960 C5 C 0.685271680 0.797453950 0.540723080 C6 C 0.716757270 0.356469550 0.419658880 C7 C 0.704909920 0.191559920 0.427638760 C8 C 0.765492040 0.089966310 0.391269480 C9 C 0.841006930 0.154088840 0.349333130 C10 C 0.852309920 0.318656170 0.346414820 H1 H 0.561740600 0.419873170 0.472113440 H2 H 0.937114860 0.585354670 0.447333860 H3 H 1.038811580 0.821940440 0.500451800 H4 H 0.870195520 0.962700280 0.561169200 H5 H 0.608399390 0.853435430 0.566630590 H6 H 0.649024780 0.146167760 0.461582860 H7 H 0.756667960 -0.037733530 0.396147840 H8 H 0.891072900 0.079015450 0.320285350 H9 H 0.912601140 0.374060160 0.315124400 N4 N 0.915347750 0.717700020 0.329921090 N5 N 1.133836740 0.684124190 0.387567410 N6 N 0.853335660 0.839742250 0.244097890 C11 C 1.068632730 0.758909340 0.342542760 C12 C 1.147043950 0.869665260 0.313283160 C13 C 1.298800590 0.900585580 0.332258630 C14 C 1.368233100 0.823325800 0.378866980 C15 C 1.279824400 0.716310940 0.404834140 C16 C 0.809322620 0.756580140 0.285942570 C17 C 0.656274080 0.707575300 0.287468490 C18 C 0.549431740 0.745091770 0.243698450 C19 C 0.594957700 0.831161500 0.199550300 C20 C 0.747502660 0.875243230 0.202251410 H10 H 0.878682480 0.643773110 0.358104060 H11 H 1.089319520 0.925202830 0.277100600 H12 H 1.362669850 0.985386260 0.310543920 H13 H 1.486471680 0.845101260 0.394579540 H14 H 1.327944040 0.652934350 0.441382700 H15 H 0.624341490 0.641844980 0.322432360 H16 H 0.431304630 0.708425830 0.243879730 H17 H 0.514634240 0.863120030 0.164524790 H18 H 0.788612550 0.942926940 0.169168660 #END data_NPL2016_0K_DTBPTR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.7734 _cell_length_b 13.0542 _cell_length_c 16.4009 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841141210 0.123707030 0.725339090 C2 C 1.074572320 0.022582920 0.544540540 C3 C 1.101715920 0.111603790 0.500078490 C4 C 1.045041100 0.204285050 0.528965020 C5 C 0.965156600 0.208105260 0.602198170 C6 C 0.899967260 0.124280840 0.813847150 C7 C 1.079469950 0.114222940 0.826599550 C8 C 1.131840950 0.003208550 0.809360130 C9 C 1.133838740 0.142278610 0.913282210 C10 C 1.174688440 0.185103480 0.770643970 C11 C 0.790894330 0.087750210 0.886858190 C12 C 0.695326000 0.069615340 0.700598630 C13 C 0.617744790 0.086954620 0.866989590 C14 C 0.800929280 0.164449010 0.959027890 C15 C 0.829122910 -0.020562610 0.918202270 C16 C 0.576322760 0.123715350 0.664475710 C17 C 0.447937960 0.072792860 0.635511010 C18 C 0.437853230 -0.033413350 0.641286580 C19 C 0.557566180 -0.088280080 0.676037170 C20 C 0.685455630 -0.037060780 0.705139080 C21 C 0.940886970 0.119910220 0.648594870 C22 C 0.993153030 0.026651560 0.617208930 S1 S 0.829691540 0.249748730 0.774452380 H1 H 1.115541340 -0.050619200 0.522335600 H2 H 1.164740350 0.108495990 0.443309830 H3 H 1.063174530 0.274190140 0.494638870 H4 H 0.924184570 0.280799610 0.625030100 H5 H 1.111434490 -0.018410910 0.746322950 H6 H 1.254813170 -0.001659770 0.819603190 H7 H 1.077785830 -0.052980850 0.848788320 H8 H 1.093170150 0.090214570 0.960274780 H9 H 1.258146980 0.137590680 0.913964590 H10 H 1.103011670 0.220628480 0.929443020 H11 H 1.137744080 0.264524980 0.775498880 H12 H 1.293583090 0.180382830 0.790074030 H13 H 1.170952980 0.163213220 0.706949820 H14 H 0.580948170 0.018176970 0.835463920 H15 H 0.556731310 0.088521560 0.925032540 H16 H 0.582584800 0.153923540 0.832419300 H17 H 0.766340640 0.240746800 0.938993080 H18 H 0.721116420 0.139883110 1.006236390 H19 H 0.911894460 0.170345590 0.987366160 H20 H 0.940177780 -0.025572660 0.947541920 H21 H 0.743863790 -0.042465980 0.963581250 H22 H 0.824550680 -0.077195150 0.869308070 H23 H 0.583715760 0.206396720 0.660367980 H24 H 0.355618780 0.116192800 0.608383150 H25 H 0.337827170 -0.073104210 0.618829160 H26 H 0.551076620 -0.170978520 0.680895150 H27 H 0.776985430 -0.080203580 0.733112680 H28 H 0.969068170 -0.044048170 0.648923640 #END data_NPL2016_0K_DTBPTR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8417 _cell_length_b 16.1216 _cell_length_c 13.2365 _cell_angle_alpha 90.0 _cell_angle_beta 100.3541 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.630733420 0.187027540 0.868844210 C2 C 0.832855720 0.011374740 0.749204660 C3 C 0.871030020 -0.043024060 0.831538410 C4 C 0.832729790 -0.022224430 0.925795170 C5 C 0.760124270 0.052754880 0.937957580 C6 C 0.693041640 0.276358740 0.882004020 C7 C 0.870915210 0.289662690 0.879587450 C8 C 0.901487880 0.278485570 0.768926560 C9 C 0.933867140 0.375630350 0.917478200 C10 C 0.977950700 0.228543210 0.948683700 C11 C 0.579331140 0.353479080 0.851486950 C12 C 0.472241130 0.166923200 0.808538420 C13 C 0.405683210 0.334263660 0.845129680 C14 C 0.609605470 0.421432000 0.935859310 C15 C 0.595063210 0.392280110 0.747447190 C16 C 0.363580610 0.127044990 0.855611200 C17 C 0.223062980 0.102264580 0.798544530 C18 C 0.190148590 0.116046250 0.693030650 C19 C 0.299347590 0.154509010 0.645017500 C20 C 0.439464970 0.179346630 0.702373050 C21 C 0.725441130 0.109078260 0.856921270 C22 C 0.758838340 0.085830650 0.761496380 S1 S 0.648333680 0.226245300 1.000418410 H1 H 0.388668420 0.116777040 0.937806400 H2 H 0.733328620 0.069107640 1.012030800 H3 H 1.021055290 0.294963880 0.767454140 H4 H 0.886307030 0.214388310 0.743964940 H5 H 0.828934690 0.317514240 0.713173790 H6 H 0.886445730 0.426544670 0.867726620 H7 H 1.057664510 0.375316720 0.918396550 H8 H 0.917164850 0.388057980 0.995680100 H9 H 1.096244500 0.242867270 0.941134940 H10 H 0.968024400 0.235588050 1.029093740 H11 H 0.957673060 0.164057970 0.927583780 H12 H 0.139133870 0.072154320 0.836633820 H13 H 0.352569520 0.306377030 0.772827250 H14 H 0.384333390 0.295381430 0.908167860 H15 H 0.347240120 0.393327070 0.850672880 H16 H 0.720770140 0.451197900 0.944249060 H17 H 0.596338620 0.395629790 1.010040900 H18 H 0.523220810 0.470022020 0.916457300 H19 H 0.507814980 0.440617810 0.728652770 H20 H 0.706490830 0.421153700 0.747844100 H21 H 0.574953010 0.346628810 0.685603310 H22 H 0.080659040 0.096876580 0.648570800 H23 H 0.275189310 0.165542420 0.562909230 H24 H 0.522750730 0.210121180 0.664519200 H25 H 0.725370550 0.125351150 0.695355480 H26 H 0.859214830 -0.004406580 0.674673090 H27 H 0.928286510 -0.101173440 0.821966870 H28 H 0.859478610 -0.064304870 0.990410360 #END data_NPL2016_0K_DUDNAS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.1582 _cell_length_b 6.5776 _cell_length_c 15.7525 _cell_angle_alpha 90.0 _cell_angle_beta 103.863 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.779711600 0.275193610 0.477113840 O2 O 0.733041230 0.297827510 0.758646360 O3 O 0.881742050 0.632816130 0.579407840 N1 N 0.787675780 0.293746640 0.626469170 C1 C 0.733420550 0.278103540 0.536615730 C2 C 0.610133840 0.262918460 0.533406980 C3 C 0.518372240 0.249155390 0.462052110 C4 C 0.410618440 0.238408020 0.478653760 C5 C 0.396567430 0.241675320 0.564164410 C6 C 0.489834240 0.256362540 0.635741670 C7 C 0.596080350 0.267228780 0.618508500 C8 C 0.709652320 0.287907060 0.679987620 C9 C 0.905629290 0.327823060 0.658550450 C10 C 0.954265830 0.502984130 0.631664160 C11 C 1.070767190 0.533818610 0.660968870 C12 C 1.136682980 0.394690780 0.718045250 C13 C 1.087912220 0.224287210 0.746259480 C14 C 0.972036530 0.191044050 0.715795010 C15 C 0.927788930 0.790144680 0.536640990 H1 H 0.530428100 0.246745140 0.396137620 H2 H 0.336653280 0.227583940 0.424486430 H3 H 0.311955420 0.233166430 0.574951690 H4 H 0.480159250 0.259946140 0.702299430 H5 H 1.110039090 0.666674930 0.640544040 H6 H 1.226941380 0.421305430 0.740648420 H7 H 1.139339180 0.117260190 0.790993480 H8 H 0.932019620 0.058571600 0.735982270 H9 H 0.970099520 0.905975550 0.583078270 H10 H 0.855919840 0.858710490 0.490905910 H11 H 0.986936140 0.728785060 0.500648100 #END data_NPL2016_0K_DUDNAS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.7819 _cell_length_b 6.9267 _cell_length_c 30.4494 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.440873790 0.364512640 0.071751370 O2 O 0.742579630 0.255896910 0.164705720 O3 O 0.430241390 0.003119350 0.124876470 N1 N 0.571802700 0.307041110 0.127764280 C1 C 0.537068250 0.341907890 0.084005190 C2 C 0.644065960 0.348403530 0.057896170 C3 C 0.660039890 0.383854520 0.013591840 C4 C 0.771574800 0.384523270 -0.002055000 C5 C 0.863180770 0.351634370 0.026153970 C6 C 0.846128900 0.317674820 0.070920980 C7 C 0.735332590 0.317066800 0.086026050 C8 C 0.690792140 0.287811910 0.131373140 C9 C 0.495300770 0.274865100 0.163039140 C10 C 0.420039190 0.117667490 0.160739850 C11 C 0.342746240 0.088751330 0.194836410 C12 C 0.343146950 0.211792160 0.231071220 C13 C 0.419479490 0.364268900 0.233742540 C14 C 0.495196840 0.395728270 0.199358040 C15 C 0.348934660 -0.145666820 0.118476170 H1 H 0.588328320 0.409447570 -0.007880230 H2 H 0.787532160 0.411135170 -0.036574690 H3 H 0.948682310 0.353078610 0.013049570 H4 H 0.916346360 0.293035150 0.093175350 H5 H 0.283082160 -0.029648250 0.193552480 H6 H 0.282999750 0.186845110 0.257394550 H7 H 0.419833110 0.458781330 0.262056930 H8 H 0.554894280 0.514425330 0.200327170 H9 H 0.351805580 -0.252012370 0.145067570 H10 H 0.371816440 -0.214980820 0.087660880 H11 H 0.263156010 -0.086006560 0.115908380 #END data_NPL2016_0K_DUDZIL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 7.4653 _cell_length_b 12.8971 _cell_length_c 11.6559 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 96.8786 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142557510 0.131826060 0.069844220 C2 C 0.159218430 0.031318860 0.118179920 C3 C 0.062134480 0.000733590 0.217420980 C4 C -0.039431020 0.068644090 0.272484920 C5 C -0.046176190 0.169915940 0.230901290 C6 C 0.043535920 0.200713280 0.131387800 C7 C 0.266963440 -0.041938900 0.059358950 C8 C 0.335785680 -0.127251480 0.127193480 C9 C 0.330758250 -0.226081910 0.077026450 C10 C 0.395662400 -0.307111530 0.136546640 C11 C 0.468889800 -0.289634430 0.245898930 C12 C 0.476256020 -0.191077800 0.295763820 C13 C 0.408237880 -0.110292560 0.237222140 N1 N 0.219939000 0.161851930 -0.031331720 N2 N -0.137759100 0.034898110 0.376818150 O1 O -0.213117680 0.100126840 0.428947270 O2 O -0.138494070 -0.056330210 0.406874950 O3 O 0.303692380 -0.033476360 -0.043292140 H1 H 0.065594700 -0.076325810 0.252929290 H2 H -0.123909380 0.221738790 0.277258280 H3 H 0.035121680 0.278043490 0.096890640 H4 H 0.225995210 0.236950930 -0.055728390 H5 H 0.280507070 0.109607330 -0.077633230 H6 H 0.276137480 -0.237862270 -0.008678790 H7 H 0.389582230 -0.383836780 0.097833620 H8 H 0.520125410 -0.352768800 0.292142220 H9 H 0.534153340 -0.177200670 0.380409410 H10 H 0.413518350 -0.033775230 0.276218010 #END data_NPL2016_0K_DUDZIL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.7227 _cell_length_b 14.682 _cell_length_c 13.5107 _cell_angle_alpha 90.0 _cell_angle_beta 98.187 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.459707370 0.419713120 0.057120930 O2 O 1.471575250 0.150566580 0.028834030 O3 O 1.416895940 0.218532200 0.166453760 N1 N 0.528220660 0.356539240 -0.121688560 N2 N 1.359989550 0.200901050 0.077526410 C1 C 0.805439790 0.339456370 0.030809850 C2 C 0.729622400 0.320478860 -0.072763900 C3 C 0.872356960 0.263747220 -0.124199840 C4 C 1.076091200 0.225135200 -0.075988480 C5 C 1.144957020 0.242614190 0.025812990 C6 C 1.012974700 0.299240340 0.078086650 C7 C 0.666905270 0.400777050 0.087113150 C8 C 0.781847450 0.440388010 0.184039810 C9 C 0.997570150 0.486351210 0.191007250 C10 C 1.090148210 0.529472760 0.279686650 C11 C 0.969083460 0.526240120 0.362018140 C12 C 0.752961900 0.481114500 0.355124660 C13 C 0.657834210 0.439606020 0.266021680 H1 H 0.467898930 0.333464980 -0.190726890 H2 H 0.415724380 0.386100190 -0.079846340 H3 H 0.816949760 0.250166130 -0.202919930 H4 H 1.184158230 0.181047390 -0.114772240 H5 H 1.072336490 0.311187510 0.156490630 H6 H 1.091964170 0.488768450 0.127011930 H7 H 1.256734270 0.565407460 0.284474170 H8 H 1.042431530 0.559113410 0.431338900 H9 H 0.658077190 0.478961090 0.419002120 H10 H 0.487440730 0.406281680 0.258855030 #END data_NPL2016_0K_DUNWOZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 11.0301 _cell_length_b 9.724 _cell_length_c 17.48 _cell_angle_alpha 89.7365 _cell_angle_beta 107.6401 _cell_angle_gamma 90.2695 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.960021870 0.545025840 0.136149620 Cl2 Cl 2.039569930 0.548743250 0.360549220 O1 O 1.312146180 0.516637100 0.131787190 O2 O 1.317962550 0.342968960 0.225102360 O3 O 1.687326530 0.518588660 0.368764980 O4 O 1.680205220 0.348002390 0.275136060 C1 C 1.008993100 0.403567990 0.090017160 C2 C 0.915481660 0.332335850 0.032031690 C3 C 0.949818000 0.221092880 -0.006435130 C4 C 1.076846550 0.181559040 0.013086580 C5 C 1.168837750 0.253623350 0.071141040 C6 C 1.136637620 0.365869140 0.110599500 C7 C 1.240698910 0.440289030 0.172504930 C8 C 1.409723880 0.594564980 0.186932960 C9 C 1.415360820 0.409484250 0.286967620 C10 C 1.990601170 0.407453270 0.407830310 C11 C 2.084343680 0.335912940 0.465481950 C12 C 2.049971150 0.224706860 0.504722770 C13 C 1.922701670 0.185499310 0.486289840 C14 C 1.830498510 0.257887690 0.428572160 C15 C 1.862729580 0.370128680 0.388373670 C16 C 1.758308120 0.445069920 0.327008180 C17 C 1.587340960 0.593993790 0.314313780 C18 C 1.497473390 0.501290490 0.250820680 C19 C 1.580244850 0.412334920 0.214024150 H1 H 0.817323670 0.364422170 0.017562920 H2 H 0.877102220 0.165546710 -0.051575310 H3 H 1.103866960 0.094799690 -0.016752530 H4 H 1.267712270 0.223429460 0.087658740 H5 H 1.201944350 0.511556430 0.207633010 H6 H 1.366468880 0.672413580 0.215999030 H7 H 1.461713910 0.647658400 0.151432390 H8 H 1.471897190 0.328348320 0.323897630 H9 H 1.371849260 0.471089230 0.324253090 H10 H 2.182691680 0.367696970 0.479066470 H11 H 2.122843280 0.168908130 0.549602440 H12 H 1.895659490 0.098753780 0.516726630 H13 H 1.731400830 0.228088230 0.412949670 H14 H 1.796016040 0.518017340 0.291715740 H15 H 1.628803360 0.672290900 0.283848470 H16 H 1.536937610 0.646504300 0.350588970 H17 H 1.524731140 0.330042340 0.177659200 H18 H 1.621132160 0.476270850 0.175907550 #END data_NPL2016_0K_DUNWOZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.9226 _cell_length_b 7.4075 _cell_length_c 34.4072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.014773050 0.668300990 0.082970670 Cl2 Cl -1.137166800 1.632943250 0.190132730 O1 O -0.434966280 1.027449140 0.063466530 O2 O -0.530359610 0.826164210 0.111953700 O3 O -0.739887160 1.288413860 0.178539890 O4 O -0.946160640 1.134280680 0.136622150 C1 C -0.498263620 0.530714900 0.006470440 C2 C -0.326330930 0.433739980 0.003652790 C3 C -0.170508680 0.477787630 0.027263360 C4 C -0.187879050 0.619198280 0.053683030 C5 C -0.358313540 0.718099280 0.057026100 C6 C -0.513019730 0.671326200 0.032948410 C7 C -0.384527280 0.871646550 0.085075370 C8 C -0.550866910 0.964974110 0.140420410 C9 C -0.457897310 1.180932620 0.088027010 C10 C -0.602449210 1.144658660 0.120904630 C11 C -0.810429740 1.137917950 0.105414650 C12 C -0.593540620 1.302633530 0.149695720 C13 C -0.926727180 1.284402160 0.161388730 C14 C -1.069387240 1.267178270 0.194164620 C15 C -1.097361590 1.098553150 0.211429470 C16 C -1.221829930 1.077340370 0.242734720 C17 C -1.320468870 1.226313230 0.257466690 C18 C -1.293953330 1.395670750 0.240925960 C19 C -1.168374850 1.414516470 0.209608860 H1 H -0.619967420 0.496706950 -0.011909800 H2 H -0.312913010 0.323671340 -0.016908480 H3 H -0.036049350 0.403885220 0.025439490 H4 H -0.645090230 0.748615340 0.035379950 H5 H -0.250617260 0.899550840 0.101092380 H6 H -0.415636870 0.978584040 0.156941270 H7 H -0.664553090 0.921987730 0.160170650 H8 H -0.505859330 1.291181390 0.069341470 H9 H -0.316998630 1.218045740 0.100558670 H10 H -0.838298140 1.256184150 0.086914890 H11 H -0.835685330 1.016068440 0.088501850 H12 H -0.456145610 1.305550260 0.165261180 H13 H -0.609062830 1.431001190 0.133844090 H14 H -0.948063200 1.408754980 0.144549430 H15 H -1.021267620 0.984085630 0.199332370 H16 H -1.241958660 0.945242720 0.255614900 H17 H -1.418110700 1.211341420 0.281865160 H18 H -1.368924380 1.512872200 0.252071920 #END data_NPL2016_0K_EBIRIR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.4679 _cell_length_b 11.8529 _cell_length_c 7.0317 _cell_angle_alpha 90.0 _cell_angle_beta 94.5066 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.597647230 0.216019020 0.038714220 N2 N 0.718591030 0.187237920 0.095715090 N3 N 0.834405330 0.169609980 0.138705520 N4 N -0.598232170 -0.215277570 0.960249610 N5 N -0.718861530 -0.186845230 0.901146570 N6 N -0.834451310 -0.169509960 0.856244000 C1 C 0.482138790 0.154035460 0.102669470 C2 C 0.346729870 0.192510720 0.041834220 C3 C 0.228451720 0.135761220 0.097252930 C4 C 0.241523830 0.039935140 0.213336790 C5 C 0.377916610 0.002571460 0.272451390 C6 C 0.497562680 0.058294960 0.218370600 C7 C 0.112515730 -0.018818540 0.278306600 C8 C 0.065316240 0.029533580 0.466125890 C9 C -0.482231810 -0.153431470 0.897371580 C10 C -0.347126370 -0.192557430 0.958187740 C11 C -0.228408300 -0.136287520 0.903033250 C12 C -0.240743360 -0.040478420 0.786864920 C13 C -0.376853820 -0.002632810 0.727352340 C14 C -0.496921000 -0.057836010 0.781216560 C15 C -0.111285400 0.017749500 0.722144300 C16 C -0.065499430 -0.029611580 0.532872910 H1 H 0.336395770 0.266386440 -0.048740790 H2 H 0.123715990 0.166245500 0.048766870 H3 H 0.391046610 -0.071889260 0.361831970 H4 H 0.602184930 0.027169540 0.265437450 H5 H 0.024908190 -0.011768390 0.167647110 H6 H 0.134451810 -0.109019860 0.296859410 H7 H 0.044054480 0.119942160 0.447829380 H8 H 0.153280400 0.022739820 0.576558730 H9 H -0.337361700 -0.266498720 1.048661800 H10 H -0.123912190 -0.167213360 0.951664910 H11 H -0.389418650 0.071768240 0.637738040 H12 H -0.601304910 -0.026385750 0.733735800 H13 H -0.023374310 0.009331440 0.832040740 H14 H -0.132171500 0.108228710 0.705602380 H15 H -0.044645310 -0.120181270 0.549514730 H16 H -0.153902160 -0.021945200 0.423271480 #END data_NPL2016_0K_EBIRIR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,-z 3 1/2+x,1/2+y,1/2+z 4 -x,1/2+y,1/2-z _cell_length_a 15.5319 _cell_length_b 4.9632 _cell_length_c 19.7747 _cell_angle_alpha 90.0 _cell_angle_beta 92.3802 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.650521550 0.339600170 0.417614100 N2 N 0.648245980 0.160447850 0.460558050 N3 N 0.653727730 -0.010733780 0.498455480 N4 N -0.150570080 1.155788410 0.082531910 N5 N -0.148622800 1.337990260 0.040383650 N6 N -0.154397090 1.511620530 0.003216770 C1 C 0.571658630 0.461924580 0.395505110 C2 C 0.577139260 0.670700700 0.348664010 C3 C 0.502629150 0.799210960 0.324430390 C4 C 0.421503060 0.724485820 0.346064960 C5 C 0.417329860 0.514411090 0.392938350 C6 C 0.491123020 0.383503930 0.417702260 C7 C 0.340536670 0.857978670 0.317769040 C8 C 0.290985830 0.682084040 0.265305900 C9 C -0.071354650 1.036371140 0.104898100 C10 C -0.076330910 0.826938880 0.151613860 C11 C -0.001495570 0.700538790 0.175930790 C12 C 0.079483760 0.778455210 0.154620980 C13 C 0.083118900 0.988109830 0.107590030 C14 C 0.008982570 1.116928960 0.082737860 C15 C 0.160719790 0.645261960 0.182492110 C16 C 0.209415680 0.818350840 0.236032620 H1 H 0.639942130 0.729555360 0.331996800 H2 H 0.507642490 0.961509590 0.288069800 H3 H 0.355205890 0.452546260 0.410725460 H4 H 0.486095700 0.221859060 0.454199470 H5 H 0.356975400 1.050141340 0.294429620 H6 H 0.298019810 0.905635290 0.358988290 H7 H 0.333748750 0.632274330 0.224384980 H8 H 0.274245630 0.489984700 0.288715990 H9 H -0.139013020 0.765804880 0.168074090 H10 H -0.006117240 0.537536940 0.212138220 H11 H 0.145087310 1.051442710 0.089789700 H12 H 0.013594150 1.278443980 0.046155430 H13 H 0.144729620 0.450623880 0.204752900 H14 H 0.203613150 0.602590930 0.141196430 H15 H 0.166142720 0.864922200 0.276845710 H16 H 0.226068120 1.012183750 0.213462480 #END data_NPL2016_0K_EFUMAU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7218 _cell_length_b 5.1505 _cell_length_c 10.7731 _cell_angle_alpha 90.0 _cell_angle_beta 112.3844 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.092147380 0.514320170 0.288789830 C1 C 0.191284480 0.451449230 0.430000990 C2 C 0.322523720 0.249432250 0.429415100 C3 C 0.343833780 0.300333480 0.294736510 C4 C 0.215325810 0.516689650 0.225934130 H1 H 0.014376720 0.362072040 0.249302830 H2 H 0.111731310 0.383990100 0.480822560 H3 H 0.252382050 0.629671140 0.480250490 H4 H 0.438718670 0.269398110 0.516430240 H5 H 0.276689460 0.052648530 0.431603450 H6 H 0.317099090 0.124960530 0.233065000 H7 H 0.469830250 0.360391900 0.309970670 H8 H 0.276090660 0.706810170 0.244681890 H9 H 0.154702560 0.493070690 0.117384390 #END data_NPL2016_0K_EFUMAU03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5766 _cell_length_b 5.1403 _cell_length_c 12.678 _cell_angle_alpha 104.7554 _cell_angle_beta 102.5665 _cell_angle_gamma 97.5227 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.389143390 0.136438890 0.232594580 C1 C 0.402598880 0.056917610 0.114987050 C2 C 0.247530570 -0.198219980 0.048683280 C3 C 0.107663570 -0.189368800 0.122155160 C4 C 0.189537220 0.077158370 0.221266100 H1 H 0.446340400 0.004639720 0.270931240 H2 H 0.540530060 0.021341030 0.111944290 H3 H 0.380356580 0.228117340 0.080344290 H4 H 0.302262990 -0.386723900 0.040004000 H5 H 0.184969370 -0.191629100 -0.036522970 H6 H -0.031464100 -0.189626680 0.075079390 H7 H 0.099073660 -0.367916970 0.154037130 H8 H 0.131680310 0.248581590 0.201229790 H9 H 0.162575440 0.062866340 0.300945940 N2 N 0.567002250 0.717575840 0.314547870 C5 C 0.647429440 0.787778130 0.437286480 C6 C 0.815193770 0.645038050 0.455114790 C7 C 0.868308430 0.592921660 0.340917180 C8 C 0.728963780 0.715328430 0.268254170 H10 H 0.493515380 0.521778170 0.288607400 H11 H 0.543635490 0.729147250 0.479105590 H12 H 0.693404000 1.010921690 0.470147770 H13 H 0.928572180 0.771726370 0.526266540 H14 H 0.776507520 0.451499670 0.472957870 H15 H 0.852689620 0.373074370 0.301059500 H16 H 1.011082450 0.687462190 0.351056570 H17 H 0.788464100 0.927779810 0.276438160 H18 H 0.688579100 0.602656750 0.178463240 #END data_NPL2016_0K_EFURIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 5.1524 _cell_length_b 6.9256 _cell_length_c 10.4267 _cell_angle_alpha 90.0 _cell_angle_beta 90.9426 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.102892080 0.263502290 0.550768880 O2 O 0.353978270 0.044167400 0.755956360 O3 O 0.373700320 0.286211450 0.321270810 O4 O 0.889790730 -0.261879730 0.448323960 O5 O 0.644675810 -0.041177910 0.243994510 O6 O 0.625777460 -0.284097480 0.680277080 C1 C 0.347173720 0.167326300 0.537891020 C2 C 0.365578740 -0.009915980 0.624736220 C3 C 0.373454410 0.115467010 0.396111970 C4 C 0.640951770 -0.171452750 0.461606920 C5 C 0.626604420 0.008223840 0.375586860 C6 C 0.619074950 -0.116326540 0.602559800 H1 H 0.114986310 0.352862940 0.621079270 H2 H 0.189151880 0.106358010 0.767959250 H3 H 0.209564280 0.348119480 0.336524000 H4 H 0.505178140 0.266683360 0.563796840 H5 H 0.204212320 -0.107978260 0.600579110 H6 H 0.211019770 0.021230830 0.366998900 H7 H 0.880404000 -0.352820790 0.378814670 H8 H 0.809341790 -0.104096630 0.233031200 H9 H 0.791302060 -0.343916520 0.665060400 H10 H 0.485284130 -0.272421000 0.435529560 H11 H 0.787747560 0.104300110 0.403390150 H12 H 0.781128020 -0.019675470 0.628280290 #END data_NPL2016_0K_EFURIH04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.7888 _cell_length_b 6.8845 _cell_length_c 8.5876 _cell_angle_alpha 97.3794 _cell_angle_beta 94.1365 _cell_angle_gamma 101.2679 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.828483470 0.641557560 0.600509310 O2 O 0.636059930 0.974469850 0.636228370 O3 O 1.249632350 0.737379460 0.566441870 O4 O 1.170577460 1.359812440 0.400056660 O5 O 1.366642790 1.025051920 0.365200890 O6 O 0.751000440 1.264246600 0.435049440 C1 C 0.933627060 0.841960800 0.592578220 C2 C 0.782807750 0.957282040 0.527768990 C3 C 1.107847300 0.831238210 0.490838220 C4 C 1.066721180 1.159071470 0.407343540 C5 C 1.215460540 1.040818820 0.469474810 C6 C 0.891320760 1.166904250 0.508414180 H1 H 0.849710380 0.620684300 0.708193280 H2 H 0.996394160 0.917850300 0.710727210 H3 H 0.519971200 0.869552720 0.601408760 H4 H 0.711043900 0.878723010 0.412264050 H5 H 1.207883750 0.595997140 0.531705400 H6 H 1.048168760 0.746563490 0.374307330 H7 H 1.152202750 1.380005340 0.291994820 H8 H 1.003202630 1.085208200 0.288632740 H9 H 1.479084940 1.134076360 0.399777260 H10 H 1.285417200 1.118063600 0.586119040 H11 H 0.793928180 1.405138650 0.471453190 H12 H 0.950327330 1.248332790 0.626161620 O7 O 0.289963750 0.800974830 0.079449960 O8 O 0.114424410 0.395703830 0.092067120 O9 O 0.725256950 0.885424800 0.095685290 O10 O 0.714548040 0.194638320 -0.078050860 O11 O 0.890593210 0.603208970 -0.092831060 O12 O 0.279851550 0.111143910 -0.094705410 C7 C 0.406784830 0.650181530 0.086298930 C8 C 0.281327170 0.450327540 0.004703970 C9 C 0.598957110 0.709436800 0.006919730 C10 C 0.599075830 0.346411490 -0.084882760 C11 C 0.724133590 0.546751690 -0.005774530 C12 C 0.405056970 0.287949390 -0.006459080 H13 H 0.316537110 0.884250570 0.180296900 H14 H 0.448303090 0.635324820 0.209365740 H15 H 0.018525390 0.293139370 0.023803030 H16 H 0.228478980 0.469783900 -0.115299750 H17 H 0.699267050 0.999981100 0.051180460 H18 H 0.556990800 0.737079450 -0.112662900 H19 H 0.687392430 0.111399430 -0.178890270 H20 H 0.557219920 0.359800870 -0.208312470 H21 H 0.986420410 0.705339790 -0.024171610 H22 H 0.777984670 0.528817980 0.114451010 H23 H 0.306594270 -0.002884080 -0.049811020 H24 H 0.445969130 0.261351830 0.113664100 #END data_NPL2016_0K_EHOWIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1371 _cell_length_b 5.8183 _cell_length_c 10.1791 _cell_angle_alpha 90.0 _cell_angle_beta 99.336 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.072300050 0.753640840 0.108918750 N2 N 0.424835540 0.129931800 0.137775700 C1 C 0.151748850 0.789389430 0.018038820 C2 C 0.247209790 0.632858780 -0.009591520 C3 C 0.263103240 0.427863180 0.062026090 C4 C 0.180597410 0.388474150 0.156857410 C5 C 0.086961670 0.555414780 0.175709430 C6 C 0.367307930 0.259948440 0.032305340 O1 O 0.397962580 0.244565490 -0.078058490 H1 H 0.138062350 0.951428950 -0.035352520 H2 H 0.308275390 0.666105380 -0.085400550 H3 H 0.185970440 0.229580440 0.212998150 H4 H 0.020475710 0.528142920 0.247876580 H5 H 0.413280120 0.164207510 0.232062410 H6 H 0.498125910 0.019199600 0.124999940 #END data_NPL2016_0K_EHOWIH02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0216 _cell_length_b 7.9386 _cell_length_c 9.9828 _cell_angle_alpha 90.0 _cell_angle_beta 105.3579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.374423240 0.808836340 0.952916600 N2 N 0.371924540 0.170248890 0.911605340 C1 C 0.333090770 0.703166890 0.853347890 C2 C 0.334098090 0.528701030 0.868569760 C3 C 0.380416460 0.459224260 0.994745160 C4 C 0.422365330 0.568804890 1.100234910 C5 C 0.417961580 0.740999070 1.073922050 C6 C 0.384640730 0.273188180 1.025033490 O1 O 0.397307130 0.219702320 1.142937210 H1 H 0.297052360 0.760593130 0.756536340 H2 H 0.297526210 0.450465680 0.784443760 H3 H 0.457060480 0.518413180 1.200189090 H4 H 0.450742500 0.829129820 1.153771560 H5 H 0.376172230 0.045170050 0.929303160 H6 H 0.378291870 0.214627400 0.820474590 N3 N 0.121688140 0.308135430 0.054635390 N4 N 0.133499810 -0.330589550 0.023615240 C7 C 0.164410910 0.203631620 -0.008446230 C8 C 0.165599210 0.029333580 0.007983640 C9 C 0.120030250 -0.041248730 0.095427540 C10 C 0.076607930 0.067174690 0.163811090 C11 C 0.078895890 0.239283860 0.139266650 C12 C 0.117926160 -0.227153400 0.124076490 O2 O 0.104422820 -0.280263530 0.230703660 H7 H 0.199788070 0.261932390 -0.075200190 H8 H 0.203207780 -0.047823480 -0.044030350 H9 H 0.042417630 0.015982890 0.234669540 H10 H 0.044956920 0.326492990 0.190123790 H11 H 0.126986600 -0.455307380 0.037033400 H12 H 0.125187430 -0.287116820 -0.073735890 #END data_NPL2016_0K_EMAMEL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.6002 _cell_length_b 21.3182 _cell_length_c 8.2663 _cell_angle_alpha 90.0 _cell_angle_beta 111.5811 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.150991800 0.061745480 0.696113550 O1 O -0.473889740 0.171101500 0.473908250 O2 O -0.793902580 0.168783330 0.219038340 N1 N -0.267381240 0.063393630 0.413108090 C1 C -0.595460070 0.146586500 0.315331760 C2 C -0.479787800 0.088553790 0.263501590 C3 C -0.117335950 0.093339450 0.556246540 C4 C -0.204653530 0.159034360 0.582733850 C5 C -0.384460760 0.107020020 0.117383470 C6 C -0.689404240 0.038149400 0.199699670 C7 C -0.198167540 0.168043410 0.767420890 C8 C -0.041854690 0.208317420 0.535786120 H1 H -0.206421630 0.020454340 0.392500030 H2 H -0.299073790 0.066294490 0.079073520 H3 H -0.238772230 0.143722300 0.160303280 H4 H -0.544916040 0.124078480 0.005040580 H5 H -0.613547340 -0.003550380 0.158118870 H6 H -0.851302340 0.056163970 0.090258040 H7 H -0.756203710 0.024801730 0.303351210 H8 H -0.317129820 0.132720990 0.796861240 H9 H -0.002397620 0.163648950 0.860648330 H10 H -0.273602910 0.214483640 0.777138650 H11 H 0.158147790 0.203910360 0.622597040 H12 H -0.113073820 0.254922140 0.548985900 H13 H -0.052321710 0.202413240 0.402164700 #END data_NPL2016_0K_EMAMEL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6961 _cell_length_b 11.2036 _cell_length_c 11.2836 _cell_angle_alpha 66.8427 _cell_angle_beta 69.0951 _cell_angle_gamma 69.228 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.253355810 0.043319420 0.096404480 O1 O 0.168455610 0.387342660 -0.203090460 O2 O 0.345675020 0.498162830 -0.366830190 N1 N 0.427600230 0.168416760 -0.135838150 C1 C 0.324144260 0.395285380 -0.281399470 C2 C 0.471825860 0.270623560 -0.263444470 C3 C 0.276191360 0.163875340 -0.049178750 C4 C 0.123448520 0.268658190 -0.095769680 C5 C 0.516466700 0.212999890 -0.378474020 C6 C 0.624058300 0.311281150 -0.265626380 C7 C 0.043801150 0.206590810 -0.151321150 C8 C -0.006164880 0.325386930 0.014035420 H1 H 0.526910160 0.094895950 -0.105498060 H2 H 0.407183260 0.187986800 -0.380425330 H3 H 0.556431150 0.286448810 -0.473394280 H4 H 0.620022710 0.122208270 -0.366226010 H5 H 0.661923630 0.384659930 -0.360933760 H6 H 0.592133020 0.354502520 -0.185880300 H7 H 0.731411270 0.223262220 -0.252607890 H8 H 0.138164170 0.165340550 -0.229002000 H9 H -0.008011720 0.125987100 -0.071707250 H10 H -0.057690450 0.284034970 -0.193516360 H11 H -0.052615690 0.245416810 0.098356770 H12 H 0.052325660 0.373343980 0.048037220 H13 H -0.111302010 0.399946260 -0.025577030 S2 S 0.753081270 0.964442700 0.422232310 O3 O 0.812756720 0.679120260 0.771756680 O4 O 0.629883390 0.614649550 0.963256980 N2 N 0.561001290 0.858724450 0.654992910 C9 C 0.654059070 0.679262660 0.847496920 C10 C 0.506007890 0.760779130 0.782996190 C11 C 0.717158440 0.855523980 0.574429810 C12 C 0.861321740 0.744334870 0.627720880 C13 C 0.436438590 0.664408980 0.760964920 C14 C 0.367600200 0.837452350 0.875541690 C15 C 0.918670630 0.634719300 0.561012540 C16 C 1.009264540 0.798773000 0.608771790 H14 H 0.466583540 0.931242710 0.616544660 H15 H 0.532400180 0.612069730 0.692245540 H16 H 0.396671830 0.590616350 0.855687050 H17 H 0.326967980 0.721138350 0.718732320 H18 H 0.326412010 0.767037820 0.972166150 H19 H 0.415640390 0.907330920 0.889671480 H20 H 0.258475750 0.893817500 0.832649760 H21 H 0.812392840 0.595946790 0.575397070 H22 H 0.971089330 0.675436970 0.454450580 H23 H 1.015374880 0.552588550 0.605004390 H24 H 1.058836740 0.847091130 0.503557350 H25 H 0.966452100 0.872439110 0.661855710 H26 H 1.108381740 0.716082420 0.649038450 #END data_NPL2016_0K_ENVFUR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2-y,1/2+z 3 -x,-y,-z 4 +x,1/2+y,1/2-z _cell_length_a 7.0917 _cell_length_b 14.8222 _cell_length_c 8.9655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 96.4735 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.770951380 0.482567600 0.433933010 O2 O 0.876561690 0.375916780 0.104090960 O3 O 0.771064520 0.319016760 0.317679830 N1 N 0.825874070 0.382622810 0.234913650 N2 N 0.696495170 0.719139150 0.788007480 C1 C 0.737700170 0.599359760 0.609297400 C2 C 0.730212810 0.687221180 0.649293820 C3 C 0.795277010 0.573533710 0.463958450 C4 C 0.873035440 0.619702280 0.339985620 C5 C 0.895485540 0.553937860 0.229287140 C6 C 0.831379800 0.472071680 0.291914820 C7 C 0.630461610 0.808136270 0.802560940 C8 C 0.651671160 0.655881070 0.909836400 H1 H 0.700881190 0.544110450 0.686494310 H2 H 0.757494920 0.740264300 0.565998490 H3 H 0.911709970 0.691926240 0.331295320 H4 H 0.952210140 0.563626800 0.118329280 H5 H 0.475385570 0.805086110 0.793299960 H6 H 0.673746460 0.837610340 0.910537210 H7 H 0.694082640 0.852957130 0.715241090 H8 H 0.752092990 0.605255350 0.910985100 H9 H 0.663417580 0.692865720 1.015149680 H10 H 0.507552080 0.620288560 0.900651660 #END data_NPL2016_0K_ENVFUR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 22.9348 _cell_length_b 9.4394 _cell_length_c 8.2426 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.035107350 0.426342920 0.200302130 O2 O 0.184104500 0.360668760 0.186342690 O3 O 0.134749940 0.524812370 0.314437110 N1 N 0.138372410 0.419749370 0.227091460 N2 N -0.169795460 0.382554530 0.097935020 C1 C -0.066219920 0.400578220 0.153477600 C2 C -0.113567170 0.340947220 0.081409760 C3 C -0.008437930 0.346600900 0.133455950 C4 C 0.015831320 0.229015450 0.058332800 C5 C 0.076824140 0.238758610 0.078742330 C6 C 0.086210540 0.360269380 0.165286770 C7 C -0.184152320 0.498646000 0.206340190 C8 C -0.215157770 0.308195410 0.008180640 H1 H -0.070214240 0.492690850 0.230706300 H2 H -0.107700390 0.250660620 0.001456840 H3 H -0.007644020 0.145932810 -0.003083200 H4 H 0.110224810 0.167090610 0.037666950 H5 H -0.163202710 0.597330380 0.167376540 H6 H -0.231122790 0.514748270 0.207465910 H7 H -0.169632990 0.475701300 0.330281400 H8 H -0.216093560 0.195367600 0.039057640 H9 H -0.257439380 0.353117730 0.038996590 H10 H -0.209118080 0.318679030 -0.123069040 #END data_NPL2016_0K_EPOPDO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8676 _cell_length_b 8.2351 _cell_length_c 16.3734 _cell_angle_alpha 90.0 _cell_angle_beta 114.6249 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.385128810 0.963906950 0.235371310 O2 O 0.424230960 0.836627440 0.369152160 O3 O 0.350946140 1.154439930 0.126932470 O4 O 0.323173540 1.011613140 0.446060670 O5 O 0.227426860 1.031827280 0.260728040 C1 C 0.398771870 1.131194120 0.358585210 C2 C 0.369459840 1.142889100 0.433393510 C3 C 0.281307530 1.160283910 0.411946980 C4 C 0.221087020 1.162410110 0.315166640 C5 C 0.250955260 1.189866710 0.244979030 C6 C 0.342236860 1.217026360 0.269227340 C7 C 0.356176360 1.399644660 0.263386730 C8 C 0.447059020 1.446096630 0.299014620 C9 C 0.494281980 1.379828380 0.394053020 C10 C 0.489034570 1.194752860 0.393167340 C11 C 0.402738640 0.958208940 0.327265020 C12 C 0.359627730 1.116477680 0.200600920 H1 H 0.413854500 1.194488340 0.495898380 H2 H 0.262509610 1.227135250 0.457561190 H3 H 0.158312850 1.196759950 0.301705410 H4 H 0.210104500 1.244843260 0.181598480 H5 H 0.323149980 1.437106580 0.193390210 H6 H 0.328066000 1.463338110 0.302334100 H7 H 0.452627410 1.578175360 0.298041170 H8 H 0.473468000 1.397194300 0.254602740 H9 H 0.558761710 1.417610120 0.421449220 H10 H 0.468419050 1.430591450 0.438678000 H11 H 0.517525340 1.146768470 0.350545250 H12 H 0.523585710 1.142773690 0.459792410 O6 O 0.012735220 0.007894420 0.908898000 O7 O 0.116862260 0.179330100 0.925161170 O8 O -0.061759470 -0.215062670 0.905588110 O9 O 0.212340790 -0.019101750 0.849559520 O10 O 0.050580680 -0.127161500 0.754705200 C13 C 0.143357160 -0.113988110 0.949143690 C14 C 0.213937450 -0.122501600 0.920227030 C15 C 0.200298520 -0.188410160 0.831622100 C16 C 0.115203130 -0.241982860 0.769771150 C17 C 0.053235440 -0.268498710 0.805833330 C18 C 0.074863870 -0.244046320 0.905515300 C19 C 0.091305080 -0.411629430 0.950479930 C20 C 0.126383160 -0.404406540 1.052952970 C21 C 0.202034640 -0.293996720 1.090204550 C22 C 0.177918920 -0.122094100 1.053600870 C23 C 0.094382920 0.043903260 0.924310910 C24 C 0.000233060 -0.157218860 0.907872010 H13 H 0.274723510 -0.134817680 0.974878410 H14 H 0.250234700 -0.250894650 0.823186210 H15 H 0.109561600 -0.308512740 0.710178550 H16 H 0.003645590 -0.354876000 0.772938690 H17 H 0.134940090 -0.475187730 0.930514920 H18 H 0.033828160 -0.480490460 0.923377530 H19 H 0.079442820 -0.358341830 1.073684230 H20 H 0.141849980 -0.527107780 1.080276540 H21 H 0.250011300 -0.341709880 1.071458090 H22 H 0.228209370 -0.290856440 1.163578800 H23 H 0.229415440 -0.037182290 1.080977250 H24 H 0.131089670 -0.077709170 1.074916260 #END data_NPL2016_0K_EPOPDO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3332 _cell_length_b 8.4241 _cell_length_c 16.8176 _cell_angle_alpha 90.0 _cell_angle_beta 96.0092 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.600285940 0.043443410 0.041585250 O2 O 0.587704050 0.186607970 0.153583040 O3 O 0.611538050 -0.156942830 -0.045648350 O4 O 0.700442270 0.001287000 0.276134510 O5 O 0.776255710 -0.044221360 0.132859810 C1 C 0.596255950 -0.104845150 0.160580890 C2 C 0.639530340 -0.117814500 0.246019310 C3 C 0.733798070 -0.152419020 0.261302790 C4 C 0.786199510 -0.167923260 0.191272710 C5 C 0.740348240 -0.196178760 0.111149500 C6 C 0.640478330 -0.206270610 0.098511310 C7 C 0.614290540 -0.381835570 0.092282160 C8 C 0.515917020 -0.410317300 0.093050450 C9 C 0.481564640 -0.326313880 0.164107340 C10 C 0.497118000 -0.147718340 0.158266800 C11 C 0.597143160 0.060827480 0.124346430 C12 C 0.615241380 -0.112074830 0.021841350 H1 H 0.596556600 -0.157513600 0.289458790 H2 H 0.758245100 -0.219587930 0.314208520 H3 H 0.853005540 -0.210805370 0.204293800 H4 H 0.773530890 -0.259995600 0.066826030 H5 H 0.637174530 -0.430236120 0.037889580 H6 H 0.649752050 -0.444196380 0.142968590 H7 H 0.503423690 -0.537912730 0.094999730 H8 H 0.480841320 -0.366061000 0.037358720 H9 H 0.411475390 -0.348697850 0.165145570 H10 H 0.514349980 -0.373557950 0.220228700 H11 H 0.462500640 -0.105935090 0.101910260 H12 H 0.470272510 -0.081822230 0.206047940 O6 O 0.997642570 0.012425410 0.910649970 O7 O 0.896026700 -0.165427660 0.860517710 O8 O 1.066358500 0.236218160 0.956166390 O9 O 0.798786800 0.026027860 0.731528910 O10 O 0.967717250 0.157312000 0.742996910 C13 C 0.855892700 0.115821050 0.871597250 C14 C 0.786463150 0.120701320 0.799923430 C15 C 0.805780620 0.193570540 0.724257090 C16 C 0.895598710 0.260343500 0.718866440 C17 C 0.953763530 0.289864610 0.792704130 C18 C 0.924316610 0.253147930 0.874656600 C19 C 0.897906770 0.409487580 0.912218830 C20 C 0.854394510 0.386467140 0.989073220 C21 C 0.777277080 0.271372720 0.974951140 C22 C 0.810327700 0.109462190 0.950249570 C23 C 0.914090480 -0.031325380 0.875392360 C24 C 1.004253760 0.174334220 0.920381270 H13 H 0.719150300 0.122039190 0.814681410 H14 H 0.753207900 0.250189780 0.685987520 H15 H 0.903919220 0.331459860 0.666289350 H16 H 1.003288130 0.382471540 0.793493030 H17 H 0.956489620 0.483348570 0.923193570 H18 H 0.852403710 0.471504540 0.868135780 H19 H 0.832723430 0.501481170 1.009778380 H20 H 0.902324960 0.340117420 1.036244200 H21 H 0.744060400 0.258111170 1.028986310 H22 H 0.728596080 0.318467920 0.928499710 H23 H 0.856654370 0.063821710 0.998835580 H24 H 0.757562190 0.022099030 0.941498320 #END data_NPL2016_0K_ESTRON11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.2118 _cell_length_b 16.3566 _cell_length_c 7.4758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807463520 0.192831530 0.658988340 C2 C 0.774247900 0.165516860 0.828236460 C3 C 0.573153530 0.155733450 0.728044910 C4 C 0.452421380 0.157110290 0.787410770 C5 C 0.433362360 0.097175870 0.940655010 C6 C 0.511915250 0.117782050 1.095839230 C7 C 0.465672840 0.070734000 1.257261990 C8 C 0.340511450 0.078780100 1.232070400 C9 C 0.322462790 0.101414670 1.034534740 C10 C 0.442479700 0.007650310 0.875061190 C11 C 0.916370980 0.193966270 0.606684180 C12 C 0.996544290 0.167371250 0.725939380 C13 C 0.965607100 0.140099210 0.894679900 C14 C 0.855767160 0.138913330 0.947258100 C15 C 0.828793960 0.106735080 1.132228880 C16 C 0.712370060 0.126663450 1.192988150 C17 C 0.631526560 0.109176340 1.041852360 C18 C 0.654167490 0.168165690 0.884336880 O1 O 1.103126400 0.169064120 0.670007850 O2 O 0.235573350 0.117291240 0.966472930 H1 H 0.746804450 0.214201230 0.564396530 H2 H 0.940577280 0.215263750 0.475379030 H3 H 1.027882260 0.119201800 0.988103550 H4 H 0.888553060 0.130251450 1.228407660 H5 H 0.692226190 0.090807140 1.311974870 H6 H 0.646270910 0.046388990 0.995939820 H7 H 0.638755190 0.230040260 0.936758810 H8 H 0.591989690 0.097993020 0.660629860 H9 H 0.430760190 0.218740560 0.832645000 H10 H 0.498648520 0.183064180 1.124934530 H11 H 0.491151020 0.006647610 1.253515730 H12 H 0.305620730 0.127391530 1.314799330 H13 H 0.385692300 -0.001542130 0.764012440 H14 H 0.584862480 0.203692900 0.628294960 H15 H 0.398715450 0.143202550 0.674470490 H16 H 0.839289570 0.040079870 1.131283470 H17 H 0.706211500 0.191280450 1.230883940 H18 H 0.422219850 -0.036426260 0.979653820 H19 H 0.493318620 0.095949060 1.384544050 H20 H 0.294586550 0.023312780 1.263717910 H21 H 0.524665890 -0.006568880 0.827442640 H22 H 1.149454550 0.152160710 0.767389590 #END data_NPL2016_0K_ESTRON14 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.7984 _cell_length_b 10.1089 _cell_length_c 18.421 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.668857210 0.798207020 0.313724530 O2 O 1.170909410 0.285879120 -0.156891850 C1 C 0.726642860 0.555750970 0.167074240 C2 C 0.647289470 0.625820090 0.222593770 C3 C 0.737559560 0.725239000 0.258452560 C4 C 0.905640110 0.752134460 0.238086960 C5 C 0.985274590 0.681705910 0.182389860 C6 C 1.167470340 0.719288490 0.162375260 C7 C 1.254947410 0.617484900 0.113704890 C8 C 1.134630490 0.575818210 0.052427470 C9 C 0.980177610 0.500455310 0.085290260 C10 C 0.895524460 0.581076720 0.145607750 C11 C 0.853097460 0.454082940 0.026192600 C12 C 0.940840720 0.374475070 -0.034612270 C13 C 1.091944210 0.451324640 -0.066022760 C14 C 1.218126620 0.487816250 -0.004538350 C15 C 1.381538670 0.531984780 -0.044638210 C16 C 1.391591250 0.434109490 -0.108989240 C17 C 1.210309230 0.375972850 -0.117429530 C18 C 1.028892020 0.572860590 -0.109626770 H1 H 0.551344980 0.772608850 0.321235020 H2 H 0.653843840 0.478873470 0.140250850 H3 H 0.516058120 0.603157320 0.237887540 H4 H 0.974277500 0.829658780 0.266557850 H5 H 1.164607770 0.814973020 0.134258920 H6 H 1.241907740 0.735106660 0.211955470 H7 H 1.373782280 0.658927470 0.091862790 H8 H 1.290804050 0.529827940 0.145350230 H9 H 1.087041270 0.666086460 0.026158450 H10 H 1.033959950 0.410610190 0.110229150 H11 H 0.786665980 0.540268900 0.003805520 H12 H 0.754107730 0.391799490 0.050440490 H13 H 0.848630930 0.349573450 -0.077175870 H14 H 0.987781890 0.280464790 -0.012691290 H15 H 1.250268410 0.394052820 0.022714780 H16 H 1.369597920 0.634055630 -0.063565770 H17 H 1.495124790 0.527380020 -0.010171460 H18 H 1.480276050 0.352529530 -0.098545850 H19 H 1.432057670 0.479115600 -0.160130270 H20 H 0.948982380 0.538983800 -0.154656870 H21 H 0.952575540 0.639596620 -0.076263900 H22 H 1.134590820 0.630087050 -0.132519930 #END data_NPL2016_0K_ETDIAM16 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.0124 _cell_length_b 7.1483 _cell_length_c 5.586 _cell_angle_alpha 90.0 _cell_angle_beta 112.632 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.850143700 0.368565900 0.204595690 N2 N 0.150465580 0.631228930 -0.204455740 C1 C 0.548799380 0.430717050 0.114327800 C2 C 0.452080060 0.569562060 -0.113616510 H1 H 0.885366650 0.304068310 0.057285180 H2 H 0.983503750 0.481497700 0.254628630 H3 H 0.513979260 0.494098560 0.278734380 H4 H 0.409678800 0.306658240 0.059563020 H5 H 0.114710510 0.695776490 -0.057444000 H6 H 0.017587130 0.518060760 -0.254349250 H7 H 0.487520110 0.506281180 -0.277787600 H8 H 0.590757850 0.693817920 -0.058735460 #END data_NPL2016_0K_ETDIAM18 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.0788 _cell_length_b 5.3614 _cell_length_c 7.2907 _cell_angle_alpha 90.0 _cell_angle_beta 111.287 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.839782850 0.688359960 0.632524300 N2 N 0.160462690 0.311529200 0.367232410 C1 C 0.542556350 0.613290360 0.569125520 C2 C 0.457585830 0.386806160 0.430448710 H1 H 0.890202670 0.725006960 0.512457860 H2 H 0.964984860 0.543876030 0.703464610 H3 H 0.411606180 0.773430540 0.496897080 H4 H 0.493503680 0.574363490 0.700886420 H5 H 0.110776970 0.273014240 0.487307040 H6 H 0.034965680 0.456424050 0.297464520 H7 H 0.588697200 0.226703740 0.502557300 H8 H 0.506436270 0.425902660 0.298624220 #END data_NPL2016_0K_ETEYUX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.6913 _cell_length_b 11.0732 _cell_length_c 8.8787 _cell_angle_alpha 90.0 _cell_angle_beta 90.1103 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501220560 0.284917620 0.125800630 C2 C 0.457999730 0.195694290 0.163234190 C3 C 0.408152460 0.220750990 0.255395970 C4 C 0.400518660 0.336868200 0.313531100 C5 C 0.443651700 0.426443510 0.279272400 C6 C 0.493486960 0.400674410 0.186883090 C7 C 0.589007780 0.323981560 -0.025526360 C8 C 0.639361680 0.283801690 -0.119623120 C9 C 0.650129270 0.158964770 -0.145826710 C10 C 0.699016580 0.124303000 -0.239019490 C11 C 0.736339990 0.210713800 -0.305446970 C12 C 0.726255120 0.334023990 -0.280631610 C13 C 0.678162330 0.369145890 -0.188462620 N1 N 0.550056760 0.249384630 0.032090770 O1 O 0.615946190 0.073004520 -0.080473420 O2 O 0.350703180 0.357474500 0.403570600 H1 H 0.464345920 0.105828110 0.117652460 H2 H 0.374825990 0.151747530 0.284063380 H3 H 0.438311290 0.516565930 0.325677160 H4 H 0.526643040 0.471458610 0.164371590 H5 H 0.585405000 0.421694460 -0.008774060 H6 H 0.706546540 0.028727940 -0.257063060 H7 H 0.773880790 0.182033030 -0.377501390 H8 H 0.755693050 0.400837870 -0.332960970 H9 H 0.669533780 0.464277090 -0.167957020 H10 H 0.581657360 0.116194950 -0.029115240 H11 H 0.355057670 0.435667010 0.449789010 C14 C 0.115071000 0.118928550 0.314444940 C15 C 0.134052290 0.040394860 0.429445060 C16 C 0.191263310 0.051827060 0.497595790 C17 C 0.231560630 0.142435100 0.450540220 C18 C 0.213608050 0.221072080 0.335403430 C19 C 0.156095020 0.209464250 0.268249090 C20 C 0.031209890 0.166816480 0.152820710 C21 C -0.029118360 0.141734050 0.090512270 C22 C -0.063977690 0.040134740 0.138454750 C23 C -0.121659160 0.018118420 0.073026470 C24 C -0.144504300 0.094546130 -0.037369050 C25 C -0.110692090 0.195040180 -0.085655100 C26 C -0.053635030 0.217433010 -0.021750490 N2 N 0.056076030 0.098830060 0.253830450 O3 O -0.043809230 -0.033874800 0.246963020 O4 O 0.287598610 0.149872740 0.520044290 H12 H 0.102491750 -0.029749300 0.465133820 H13 H 0.205614090 -0.008510420 0.586961980 H14 H 0.244992550 0.291152390 0.297587320 H15 H 0.143814490 0.271325560 0.178676770 H16 H 0.054326660 0.247177370 0.108538070 H17 H -0.147494600 -0.059641900 0.111425060 H18 H -0.189261430 0.075970930 -0.086730550 H19 H -0.128963630 0.254202430 -0.171948100 H20 H -0.026641490 0.294656500 -0.057934950 H21 H -0.001507620 -0.006644260 0.273992130 H22 H 0.307344810 0.223803350 0.489661080 #END data_NPL2016_0K_ETEYUX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4294 _cell_length_b 13.5743 _cell_length_c 13.5113 _cell_angle_alpha 90.0 _cell_angle_beta 117.4547 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.080280160 0.318763400 0.380104050 O2 O 0.373306100 0.016341040 0.091857080 N1 N 0.162599350 0.160709610 0.333730440 C1 C 0.066916960 0.263414680 0.455140220 C2 C 0.024087840 0.307400830 0.521292890 C3 C 0.008610290 0.252269180 0.599434450 C4 C 0.035878930 0.151944610 0.614488460 C5 C 0.079096010 0.108025920 0.550189280 C6 C 0.096015570 0.161892560 0.470297900 C7 C 0.143542990 0.113867000 0.406221630 C8 C 0.218175750 0.118866700 0.277775060 C9 C 0.273989840 0.027941020 0.303977980 C10 C 0.325987940 -0.007341450 0.242995630 C11 C 0.322699920 0.047113980 0.153764060 C12 C 0.268004240 0.138014890 0.127142850 C13 C 0.216884900 0.173040360 0.188798450 H1 H 0.115741860 0.275056820 0.346073540 H2 H 0.400406790 -0.049877880 0.113163680 H3 H 0.003310370 0.385009560 0.509041870 H4 H -0.024897630 0.287664980 0.649652550 H5 H 0.023494180 0.109503080 0.675768320 H6 H 0.101262100 0.030474760 0.560933120 H7 H 0.163833330 0.035673430 0.424247610 H8 H 0.279455000 -0.015219390 0.373693050 H9 H 0.370122890 -0.077299750 0.265257900 H10 H 0.266599220 0.179824580 0.058281440 H11 H 0.173949090 0.243370000 0.168561510 #END data_NPL2016_0K_ETOCEV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 26.3424 _cell_length_b 5.821 _cell_length_c 7.2065 _cell_angle_alpha 89.9829 _cell_angle_beta 107.7175 _cell_angle_gamma 89.9754 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.206671000 0.779053620 0.262120620 N2 N 0.025660320 0.458435000 0.249375010 N3 N -0.206588540 0.778981700 0.239006930 N4 N -0.025820790 0.458476090 0.247974000 C1 C 0.191128050 0.580754650 0.321450150 C2 C 0.139255420 0.535682960 0.320400890 C3 C 0.100601710 0.706212620 0.252842310 C4 C 0.116448170 0.913935050 0.190558120 C5 C 0.169502290 0.940882310 0.198075740 C6 C 0.045727470 0.663858110 0.251890050 C7 C -0.191079220 0.580771890 0.179401490 C8 C -0.139274510 0.535779450 0.179483420 C9 C -0.100629870 0.706254260 0.246638040 C10 C -0.116443390 0.913925470 0.309152570 C11 C -0.169445330 0.940843870 0.302425340 C12 C -0.045802020 0.663930180 0.246902600 S1 S -0.000004870 0.883478460 0.249952550 H1 H 0.221891440 0.451344580 0.373291230 H2 H 0.128460230 0.372808620 0.370039710 H3 H 0.088191470 1.051565710 0.135163940 H4 H 0.182712410 1.100537950 0.149888370 H5 H -0.221825160 0.451336090 0.128089980 H6 H -0.128505630 0.372967620 0.129657050 H7 H -0.088201050 1.051573130 0.364095340 H8 H -0.182625820 1.100479690 0.350777170 #END data_NPL2016_0K_ETOCEV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4656 _cell_length_b 7.1901 _cell_length_c 11.3936 _cell_angle_alpha 90.0 _cell_angle_beta 105.2507 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.691067270 0.138747080 0.880105750 N1 N 1.104313330 0.166228400 0.930254170 N2 N 0.732465120 0.138042530 0.672831090 N3 N 0.628626850 0.130165730 0.647284190 N4 N 0.271592110 0.109736980 0.720451770 C1 C 0.954231390 0.081636370 0.771872300 C2 C 1.060023950 0.092045920 0.821400200 C3 C 1.041890700 0.234163080 0.993495270 C4 C 0.935043150 0.231290740 0.952536780 C5 C 0.889523590 0.153709330 0.838663210 C6 C 0.777709800 0.142798300 0.789171060 C7 C 0.593301240 0.130153870 0.743606230 C8 C 0.483432800 0.122935160 0.737741640 C9 C 0.446481900 0.142296180 0.840775700 C10 C 0.340838620 0.134441910 0.827138480 C11 C 0.307624430 0.091856060 0.622223090 C12 C 0.411405280 0.097263660 0.625462710 H1 H 0.921705880 0.020119780 0.683474080 H2 H 1.111982030 0.037244200 0.771412800 H3 H 1.079061630 0.294401260 1.081478020 H4 H 0.888765980 0.290591950 1.007830120 H5 H 0.498257200 0.163793890 0.930178010 H6 H 0.310487110 0.149068830 0.906016650 H7 H 0.250257200 0.072009560 0.536236160 H8 H 0.437084300 0.082235000 0.543672590 #END data_NPL2016_0K_FACCOB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 8.2038 _cell_length_b 11.5277 _cell_length_c 14.6825 _cell_angle_alpha 112.682 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851289840 0.491904900 0.381641910 C2 C 0.987229070 0.413591130 0.356005630 C3 C 1.142839530 0.464133750 0.360143130 C4 C 1.162867360 0.593686520 0.389417110 C5 C 1.026504510 0.671614890 0.414534920 C6 C 0.871206580 0.621770940 0.411005300 C7 C 0.683290750 0.436677820 0.379642030 O1 O 0.556838170 0.505304560 0.356671960 O2 O 1.270923320 0.381963390 0.333911330 H1 H 0.974899470 0.312525700 0.332084280 H2 H 1.283869430 0.633078290 0.392161620 H3 H 1.042295430 0.772234380 0.437256190 H4 H 0.765002840 0.682113780 0.430587580 H5 H 0.683170860 0.337636330 0.328459750 H6 H 0.652706120 0.438815990 0.452783760 H7 H 0.586366010 0.514232920 0.296219070 H8 H 1.369974240 0.429542600 0.341329540 C8 C 0.494397900 0.122476920 0.129087630 C9 C 0.630196990 0.076467350 0.161157260 C10 C 0.785372330 0.122837300 0.155444410 C11 C 0.804893470 0.216297510 0.118018750 C12 C 0.668523810 0.262687570 0.086558450 C13 C 0.513842570 0.216573840 0.091828160 C14 C 0.326597460 0.070719470 0.133807020 O3 O 0.202956490 0.164682240 0.163097810 O4 O 0.913316450 0.073637240 0.188360660 H9 H 0.618167420 0.004519690 0.191232670 H10 H 0.925448510 0.252911120 0.113991000 H11 H 0.684010240 0.335452590 0.057626530 H12 H 0.407560880 0.252927850 0.067957890 H13 H 0.289842270 0.004457950 0.060615470 H14 H 0.329669140 0.018683330 0.182630290 H15 H 0.240628340 0.231653910 0.222182560 H16 H 1.012664720 0.109546040 0.175962780 #END data_NPL2016_0K_FACCOB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2045 _cell_length_b 17.1668 _cell_length_c 13.9444 _cell_angle_alpha 90.0 _cell_angle_beta 101.1829 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300227380 0.698840300 0.369759020 C2 C 0.423508290 0.659067310 0.333832380 C3 C 0.580676760 0.692094770 0.340149000 C4 C 0.614647300 0.765483240 0.382176650 C5 C 0.490606150 0.805312810 0.417562430 C6 C 0.334055690 0.772608120 0.411636170 C7 C 0.130777980 0.662440140 0.364342180 O1 O -0.001917260 0.716862610 0.340999300 O2 O 0.695717120 0.649955400 0.303213990 H1 H 0.399940480 0.602190830 0.300229040 H2 H 0.736595220 0.791426770 0.386666200 H3 H 0.517261070 0.862393720 0.450067570 H4 H 0.237120420 0.803599230 0.438534340 H5 H 0.115404910 0.613801420 0.312206930 H6 H 0.120159840 0.638559070 0.435584860 H7 H 0.013408670 0.744686030 0.283431050 H8 H 0.800456640 0.676950300 0.317770810 C8 C 0.879280870 0.534682690 0.117407050 C9 C 1.023224050 0.489824180 0.138675740 C10 C 1.176842320 0.522389100 0.133276130 C11 C 1.187223270 0.600429790 0.106964720 C12 C 1.043107230 0.645073900 0.085951900 C13 C 0.889403440 0.612756010 0.090734040 C14 C 0.712603720 0.497854060 0.120371600 O3 O 0.589862350 0.551861290 0.137131340 O4 O 1.313196900 0.475202590 0.155258120 H9 H 1.018882110 0.429291420 0.160227600 H10 H 1.306938920 0.625956330 0.103261050 H11 H 1.051273560 0.705632900 0.065376250 H12 H 0.777046260 0.647215230 0.073765690 H13 H 0.661845060 0.471356810 0.049532740 H14 H 0.729486870 0.450849890 0.174867900 H15 H 0.635559230 0.580035590 0.195951930 H16 H 1.409255450 0.504847900 0.147225000 C15 C 0.608859120 0.378531250 0.372524340 C16 C 0.734310660 0.335975370 0.342476340 C17 C 0.890768190 0.369065370 0.345845180 C18 C 0.921603100 0.445334140 0.378757220 C19 C 0.795235180 0.488005260 0.408057430 C20 C 0.639543000 0.455249100 0.405131530 C21 C 0.439826330 0.342520440 0.369826220 O5 O 0.306324830 0.393851450 0.332141460 O6 O 1.008189670 0.323986710 0.315243830 H17 H 0.713114600 0.276778510 0.315924520 H18 H 1.042989060 0.471285420 0.381019380 H19 H 0.819502380 0.547341100 0.433422270 H20 H 0.540735820 0.488467480 0.427072810 H21 H 0.430244710 0.287847530 0.328227720 H22 H 0.423766290 0.328274630 0.443862880 H23 H 0.326550340 0.414042210 0.271080560 H24 H 1.110351350 0.353078660 0.324212630 #END data_NPL2016_0K_FEFPEM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3564 _cell_length_b 12.3032 _cell_length_c 8.2132 _cell_angle_alpha 90.0 _cell_angle_beta 96.0306 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.357792860 0.314338210 0.326965410 O2 O 0.227650380 0.782316070 0.563154690 O3 O 0.387265490 0.817173940 0.419880490 N1 N 0.311344760 0.754805480 0.476569880 C1 C 0.339423920 0.420872160 0.364830170 C2 C 0.248567830 0.455523850 0.468248190 C3 C 0.239599000 0.565157610 0.504597280 C4 C 0.321437660 0.638706640 0.438012710 C5 C 0.412972320 0.604915930 0.336130190 C6 C 0.421669880 0.495537960 0.299326370 C7 C 0.258724400 0.239079760 0.334127570 C8 C 0.290959650 0.140960250 0.411775150 C9 C 0.196720870 0.060362810 0.413464280 C10 C 0.071533950 0.078058650 0.338504200 C11 C 0.040942840 0.176659930 0.260234510 C12 C 0.134459650 0.257609390 0.256807880 H1 H 0.186276220 0.397217140 0.519943350 H2 H 0.170673550 0.594618670 0.584302820 H3 H 0.475004350 0.664565610 0.287150900 H4 H 0.491213290 0.465936850 0.220310570 H5 H 0.388927820 0.129149620 0.469112360 H6 H 0.221389510 -0.016268730 0.473899590 H7 H -0.001634170 0.015297030 0.340355520 H8 H -0.055931630 0.190593510 0.200365690 H9 H 0.111809590 0.333970570 0.194773630 #END data_NPL2016_0K_FEFPEM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.8586 _cell_length_b 8.95 _cell_length_c 16.8077 _cell_angle_alpha 86.3853 _cell_angle_beta 87.3252 _cell_angle_gamma 87.6955 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.080928290 0.347071850 0.208907980 O2 O -0.409534380 0.736504580 -0.035607900 O3 O -0.151682820 0.869897760 -0.038270100 C1 C 0.007156970 0.454139440 0.155952510 C2 C -0.159095950 0.655294460 0.045416650 C3 C 0.016715940 0.687836090 0.077167520 C4 C 0.228826550 0.382256810 0.257601010 C5 C -0.168975750 0.422005450 0.123069590 C6 C 0.100546580 0.587098000 0.132959570 C7 C -0.252634050 0.522783010 0.067611290 C8 C 0.192136920 0.483652640 0.316430540 C9 C 0.409578010 0.308358650 0.248300220 C10 C 0.340621380 0.511650830 0.366532640 C11 C 0.523016820 0.438492330 0.357971960 C12 C 0.556868270 0.336697970 0.299071650 N1 N -0.246826870 0.762087620 -0.013821340 H1 H 0.085858940 0.790994380 0.057616910 H2 H -0.236858760 0.317800880 0.141911340 H3 H 0.237180970 0.610914060 0.158200100 H4 H -0.388999480 0.501441060 0.041476580 H5 H 0.049310130 0.538877800 0.322627210 H6 H 0.432172460 0.229767640 0.202049850 H7 H 0.313310330 0.590244860 0.412599370 H8 H 0.637914190 0.460421320 0.397273360 H9 H 0.698185100 0.279229900 0.292340070 O4 O 0.048453320 0.861149610 0.286931820 O5 O 0.378148040 1.258909320 0.537287450 O6 O 0.078527140 1.346742170 0.538495190 C13 C 0.079289380 0.962143390 0.342185290 C14 C 0.164997410 1.157560460 0.454946280 C15 C -0.025801240 1.152978510 0.430983590 C16 C -0.119485150 0.878857600 0.243359210 C17 C 0.271133950 0.968686260 0.366235530 C18 C -0.069448110 1.054776650 0.374252150 C19 C 0.314264410 1.066163640 0.423103760 C20 C -0.130385580 0.989612860 0.181714020 C21 C -0.269330180 0.780419380 0.260418880 C22 C -0.296059910 1.002151210 0.136655790 C23 C -0.448153450 0.904572810 0.153120980 C24 C -0.434296350 0.793673290 0.214768000 N2 N 0.210594030 1.262183140 0.514783020 H10 H -0.137249630 1.226027130 0.457002060 H11 H 0.382970850 0.896295860 0.339749920 H12 H -0.217120140 1.049779880 0.354986920 H13 H 0.460909420 1.073601760 0.442997020 H14 H -0.010330590 1.063911550 0.169653560 H15 H -0.254817490 0.695041860 0.308572290 H16 H -0.305911610 1.087953400 0.088424080 H17 H -0.576606480 0.914641600 0.117757420 H18 H -0.551878580 0.717265720 0.227548340 #END data_NPL2016_0K_FEFSAK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8952 _cell_length_b 15.4777 _cell_length_c 8.9895 _cell_angle_alpha 90.0 _cell_angle_beta 124.7482 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445641140 0.169388550 0.368018330 C2 C 0.629746680 0.191593140 0.388027770 C3 C 0.732072670 0.133309400 0.347734610 C4 C 0.654083080 0.050332200 0.290724430 C5 C 0.474633590 0.025373800 0.273649220 C6 C 0.372640290 0.085005140 0.311368060 C7 C 0.237016640 0.299564660 0.297930560 C8 C 0.125881070 0.353445860 0.357932200 Cl1 Cl 0.737054160 0.293778150 0.469018140 Cl2 Cl 0.144508090 0.053445180 0.287251750 N1 N 0.340955120 0.228523280 0.407491470 O1 O 0.242579930 0.318367620 0.170222460 H1 H 0.872618600 0.153073230 0.363107170 H2 H 0.734112320 0.004680970 0.260095980 H3 H 0.412584710 -0.039056110 0.230093640 H4 H 0.297689460 0.207297730 0.487191470 H5 H 0.103080870 0.320134160 0.452283380 H6 H 0.216951340 0.411653550 0.423948970 H7 H -0.022577810 0.373343990 0.238447600 #END data_NPL2016_0K_FEFSAK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.1929 _cell_length_b 11.4065 _cell_length_c 4.8154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875405500 0.791852830 0.436517590 C2 C 0.827504180 0.858401060 0.261277280 C3 C 0.847601350 0.971670950 0.182698450 C4 C 0.915409050 1.022002750 0.284850770 C5 C 0.963220170 0.959773070 0.465040940 C6 C 0.942998650 0.845967160 0.536788530 C7 C 0.856256690 0.584256450 0.324409350 C8 C 0.839624030 0.465597600 0.452828970 Cl1 Cl 0.739237240 0.800846560 0.145489300 Cl2 Cl 1.004457050 0.767184640 0.760910270 N1 N 0.856118350 0.676514330 0.513349730 O1 O 0.866240710 0.598683790 0.078284240 H1 H 0.809518550 1.019835770 0.045148320 H2 H 0.930904840 1.110466160 0.224909680 H3 H 1.015988920 0.997901970 0.547290570 H4 H 0.862960400 0.655603980 0.715369680 H5 H 0.851680150 0.461918780 0.675272830 H6 H 0.874086510 0.399724190 0.344822830 H7 H 0.778177710 0.445036610 0.420575560 #END data_NPL2016_0K_FEGWAP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.1332 _cell_length_b 8.4482 _cell_length_c 13.6068 _cell_angle_alpha 90.0 _cell_angle_beta 101.1176 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.297787470 0.027938960 0.477691770 O2 O 0.239693830 0.582984710 0.125382790 O3 O -0.032168220 0.750089810 0.148726940 O4 O 0.585642100 0.289371580 0.391543820 C1 C 0.392590670 0.099486670 0.228204870 C2 C 0.459810110 -0.069313620 0.254627350 C3 C 0.435339660 -0.110576710 0.346806510 C4 C 0.335958610 0.021205390 0.393839880 C5 C 0.268202600 0.150144180 0.312259520 C6 C 0.351727620 0.311385690 0.354469980 C7 C 0.318804920 0.452073400 0.280905650 C8 C 0.328917280 0.432554010 0.167943170 C9 C 0.189378890 0.303367900 0.106627400 C10 C 0.277175110 0.131854410 0.119588310 C11 C 0.109990770 0.549244240 0.273016970 C12 C 0.088976990 0.641668680 0.177873270 C13 C -0.031854270 0.566584130 0.334675970 C14 C 0.435113590 0.097183220 0.047410830 C15 C 0.012556120 0.141425730 0.286515680 H1 H 0.638512020 0.376245490 0.435319690 H2 H 0.548916020 0.166376080 0.240600700 H3 H 0.530664790 -0.144843180 0.204569440 H4 H 0.485578580 -0.220440690 0.385393630 H5 H 0.270531100 0.338496680 0.417424910 H6 H 0.455291670 0.533920860 0.309645130 H7 H 0.500391030 0.428320480 0.157211770 H8 H 0.175182420 0.338396150 0.028316740 H9 H 0.021039720 0.310487530 0.121348250 H10 H 0.133439750 0.053192340 0.100069120 H11 H -0.020519520 0.498403100 0.402876870 H12 H -0.168780860 0.649095920 0.315349950 H13 H 0.354172820 0.121524930 -0.029874730 H14 H 0.489414830 -0.026146860 0.051311400 H15 H 0.583946220 0.171391180 0.064544600 H16 H -0.063066740 0.243486660 0.244715680 H17 H -0.049798880 0.136750030 0.356411960 H18 H -0.042256230 0.034255590 0.244062520 #END data_NPL2016_0K_FEGWAP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.7137 _cell_length_b 8.3961 _cell_length_c 10.1838 _cell_angle_alpha 90.0 _cell_angle_beta 92.5503 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237979770 0.375775320 0.129235010 C2 C 0.322617930 0.363427040 -0.001527310 C3 C 0.486680800 0.415405860 0.002912750 C4 C 0.539013500 0.463219080 0.138495080 C5 C 0.393447830 0.405902740 0.227554210 C6 C 0.352289160 0.536905110 0.326268630 C7 C 0.202504830 0.503417650 0.416337360 C8 C 0.032093790 0.421116360 0.364873680 C9 C 0.047478840 0.255521630 0.303061800 C10 C 0.109091430 0.243487180 0.160998430 C11 C 0.235038090 0.415499640 0.543735070 C12 C 0.058708960 0.373498960 0.588915140 C13 C 0.469778310 0.254977990 0.294040200 C14 C -0.046412370 0.245069680 0.061555200 C15 C 0.380146710 0.380659810 0.612628020 O1 O 0.670650900 0.529613960 0.176909310 O2 O 0.318436290 0.680703060 0.252821140 O3 O -0.058749750 0.397848090 0.485922750 O4 O 0.017096070 0.330932220 0.695145560 H1 H 0.163630460 0.487381980 0.123727310 H2 H 0.252433300 0.323167500 -0.089882060 H3 H 0.571516580 0.426274130 -0.078353560 H4 H 0.469615990 0.559721880 0.387635550 H5 H 0.201181570 0.714689780 0.263859910 H6 H 0.160644520 0.622434340 0.447616700 H7 H -0.049818520 0.499843830 0.303727930 H8 H -0.081446990 0.202137760 0.306437780 H9 H 0.130885570 0.184365530 0.369574620 H10 H 0.174208310 0.128268080 0.152645820 H11 H 0.383286980 0.199817110 0.362066380 H12 H 0.590400920 0.286027070 0.348175820 H13 H 0.500984460 0.166662990 0.219948150 H14 H -0.007124910 0.226260450 -0.038946190 H15 H -0.138244330 0.150793940 0.083676470 H16 H -0.115684510 0.358772110 0.064198780 H17 H 0.372892730 0.316458640 0.704552890 H18 H 0.507203840 0.412316350 0.579780900 #END data_NPL2016_0K_FEVCAK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4287 _cell_length_b 8.074 _cell_length_c 18.9728 _cell_angle_alpha 90.0 _cell_angle_beta 91.8844 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306627420 1.227505660 0.095997290 C2 C 0.399148340 1.225749280 0.120682130 C3 C 0.429502900 1.107070010 0.169245790 C4 C 0.367803190 0.988324460 0.194032350 C5 C 0.276284930 0.990773480 0.169786490 C6 C 0.161927940 0.627931750 0.104584840 C7 C 0.128469410 0.578632820 0.037724540 C8 C 0.098439100 0.696164530 -0.011461920 C9 C 0.101375580 0.864959660 0.005376380 C10 C 0.134079680 0.913351400 0.071618630 C11 C 0.143149380 1.090553570 0.099452020 C12 C 0.245664960 1.110455970 0.120817760 C13 C 0.198961760 0.872780050 0.190674070 C14 C 0.164332840 0.794823470 0.121213720 C15 C 0.119483140 0.982071620 0.215303680 C16 C 0.090664580 1.094497580 0.168299880 H1 H 0.283025050 1.319571250 0.057832710 H2 H 0.447262320 1.317341920 0.101714900 H3 H 0.501229030 1.106334130 0.188102280 H4 H 0.391462130 0.895598560 0.231882010 H5 H 0.185689960 0.536361860 0.142910780 H6 H 0.126065160 0.448172970 0.024323800 H7 H 0.072674960 0.657157230 -0.063142250 H8 H 0.078264790 0.956748010 -0.033074970 H9 H 0.119257710 1.182701970 0.061099480 H10 H 0.222125670 0.781158440 0.229496560 H11 H 0.091817870 0.966485340 0.267202580 H12 H 0.035772970 1.183232660 0.176133160 #END data_NPL2016_0K_FEVCAK10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.459 _cell_length_b 8.0346 _cell_length_c 11.7957 _cell_angle_alpha 90.0 _cell_angle_beta 126.4375 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074124000 0.799361480 0.386515880 C2 C -0.011549430 0.920300740 0.337019010 C3 C -0.028769350 1.039744700 0.240933090 C4 C 0.039261350 1.040066810 0.192542490 C5 C 0.124278980 0.920899600 0.242205850 C6 C 0.153867270 0.673207960 0.012883910 C7 C 0.141482470 0.503572100 -0.020380350 C8 C 0.161037230 0.385088530 0.077554180 C9 C 0.192784850 0.434259240 0.210150430 C10 C 0.204136600 0.602101150 0.242381130 C11 C 0.239104150 0.679919200 0.380935620 C12 C 0.141655520 0.800453470 0.339063870 C13 C 0.205512180 0.899073100 0.200614460 C14 C 0.185696680 0.721457660 0.144244090 C15 C 0.344352340 0.788657550 0.432252850 C16 C 0.327091220 0.901891590 0.339198310 H1 H 0.087457690 0.705951650 0.461303490 H2 H -0.064581250 0.920646910 0.373960150 H3 H -0.095225580 1.133033330 0.203058150 H4 H 0.025467880 1.132690800 0.116993910 H5 H 0.139155700 0.765718110 -0.063210590 H6 H 0.116880600 0.464618720 -0.122852670 H7 H 0.151825550 0.253933940 0.051352820 H8 H 0.207887680 0.341869030 0.286525770 H9 H 0.253936850 0.587668630 0.457741480 H10 H 0.191897170 0.991870710 0.124776220 H11 H 0.423804850 0.771940030 0.536403450 H12 H 0.390676140 0.989950770 0.355795860 #END data_NPL2016_0K_FEVMUO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1005 _cell_length_b 7.7072 _cell_length_c 12.4646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040063020 0.580293450 0.097415440 C2 C -0.081440120 0.552271420 0.077446260 C3 C -0.148849870 0.480262510 0.156972670 C4 C -0.260898240 0.453355860 0.139346420 C5 C -0.308683530 0.496157820 0.040482790 C6 C -0.241087320 0.565323920 -0.039885480 C7 C -0.129561700 0.594349860 -0.021204250 C8 C -0.427597060 0.464317090 0.014093300 C9 C -0.512689380 0.460830760 0.101170230 C10 C -0.502223930 0.552167210 0.197772160 C11 C -0.586350900 0.547988870 0.273569950 C12 C -0.682555300 0.451456520 0.256115670 C13 C -0.692676460 0.360934940 0.159354220 C14 C -0.609670260 0.366701260 0.082635670 C15 C -0.773358370 0.448245660 0.338808000 O1 O -0.455325500 0.440947040 -0.078967900 H1 H 0.078217570 0.653742000 0.032383020 H2 H 0.053952280 0.650795080 0.172333350 H3 H 0.083538200 0.456192520 0.103983840 H4 H -0.112929110 0.444407630 0.233591320 H5 H -0.310676660 0.394743190 0.201696720 H6 H -0.278010880 0.595295580 -0.116800810 H7 H -0.078665520 0.649871470 -0.084077920 H8 H -0.429500990 0.630251910 0.212628270 H9 H -0.577392690 0.621113480 0.347446590 H10 H -0.740670760 0.419772070 0.418659460 H11 H -0.835627750 0.350688420 0.319553320 H12 H -0.814903510 0.574205890 0.343373460 H13 H -0.766751210 0.285619770 0.144096920 H14 H -0.618161390 0.298758750 0.007063230 #END data_NPL2016_0K_FEVMUO02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.6634 _cell_length_b 5.9854 _cell_length_c 15.3934 _cell_angle_alpha 90.0 _cell_angle_beta 97.6213 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388930460 0.720668580 0.608655970 C2 C 0.339934880 0.600544060 0.624302470 C3 C 0.339711180 0.387726150 0.662018000 C4 C 0.292637940 0.287656760 0.675824270 C5 C 0.244537360 0.395332090 0.652037600 C6 C 0.244975180 0.608018700 0.614289310 C7 C 0.291815050 0.709461600 0.600948130 C8 C 0.440177550 0.597945140 0.616036950 C9 C 0.445244690 0.386058170 0.579999080 C10 C 0.494443270 0.285863180 0.583748420 C11 C 0.539585040 0.392584550 0.624321990 C12 C 0.534254600 0.605817470 0.659643740 C13 C 0.485520240 0.708361310 0.654562770 C14 C 0.193779850 0.287533770 0.668819910 C15 C 0.592799930 0.283087180 0.630083660 O1 O 0.387883680 0.920730000 0.593254100 H1 H 0.376373890 0.301903350 0.682468000 H2 H 0.293219760 0.123371500 0.705717790 H3 H 0.208051310 0.694305350 0.595261330 H4 H 0.292333590 0.874444550 0.572247620 H5 H 0.410900610 0.300887610 0.547265430 H6 H 0.497800460 0.122550250 0.554453370 H7 H 0.568929240 0.692492710 0.690758490 H8 H 0.481680050 0.875409100 0.679962430 H9 H 0.187043050 0.313542980 0.736873550 H10 H 0.194437760 0.107345440 0.657711180 H11 H 0.160223500 0.357730490 0.626635670 H12 H 0.621157090 0.392366410 0.604009080 H13 H 0.590904540 0.126553850 0.593459180 H14 H 0.608399040 0.246072300 0.698216830 C16 C 0.123526050 0.828875550 0.893913520 C17 C 0.100826980 0.935213150 0.809482410 C18 C 0.074013910 1.138316270 0.812170430 C19 C 0.052381360 1.242093940 0.735298760 C20 C 0.056133090 1.145146070 0.653481120 C21 C 0.082463340 0.941497020 0.651292750 C22 C 0.105165230 0.838535770 0.728156330 C23 C 0.172588750 0.693156010 0.895618070 C24 C 0.177082480 0.493656000 0.943280920 C25 C 0.221897660 0.362915010 0.945660570 C26 C 0.263810840 0.429102090 0.901895660 C27 C 0.259123430 0.629135480 0.854680200 C28 C 0.213852350 0.758495920 0.850450700 C29 C 0.032652690 1.259933290 0.570290900 C30 C 0.313068840 0.290016710 0.907037070 O2 O 0.102336760 0.850388870 0.959751880 H15 H 0.070430850 1.211201230 0.875501530 H16 H 0.032127670 1.400485340 0.738296210 H17 H 0.085407110 0.862934280 0.588634900 H18 H 0.125705500 0.681289560 0.725017450 H19 H 0.145033440 0.443999420 0.978306080 H20 H 0.224612280 0.207152980 0.982022680 H21 H 0.291190140 0.683420510 0.820380890 H22 H 0.210686710 0.911701780 0.812648110 H23 H 0.035162130 1.155142710 0.512989750 H24 H 0.053123590 1.416830020 0.561036600 H25 H -0.008722800 1.300800730 0.572094430 H26 H 0.304160330 0.111746600 0.908790740 H27 H 0.339812460 0.329131770 0.966600510 H28 H 0.334198100 0.321151670 0.851176180 #END data_NPL2016_0K_FEVNAV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3593 _cell_length_b 14.4517 _cell_length_c 14.2372 _cell_angle_alpha 90.0 _cell_angle_beta 95.7771 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.317883370 0.106243540 0.668608070 C1 C 0.301902410 0.105829300 0.753371350 C2 C 0.151676180 0.032507890 0.796466340 C3 C 0.244393800 -0.013679590 0.878974610 C4 C 0.110715890 -0.086988020 0.912859240 C5 C -0.117307580 -0.113910510 0.865111810 C6 C -0.209681220 -0.068489790 0.782393240 C7 C -0.073866060 0.003412230 0.747442630 C8 C 0.426131970 0.178775620 0.815897720 C9 C 0.333867680 0.205816500 0.900072590 C10 C 0.445629490 0.278440560 0.952983630 C11 C 0.652416900 0.325161180 0.923869300 C12 C 0.743160670 0.297932400 0.839085820 C13 C 0.630555270 0.226641950 0.785397130 C14 C 0.775890830 0.403167500 0.981353170 H1 H 0.421658280 0.007448570 0.916080210 H2 H 0.184617820 -0.123097290 0.976362220 H3 H -0.222288550 -0.170503490 0.891955360 H4 H -0.386322350 -0.089809060 0.744882290 H5 H -0.139356790 0.037721990 0.681940200 H6 H 0.172896220 0.170800750 0.923740310 H7 H 0.370695440 0.299260140 1.017737090 H8 H 0.903016630 0.333763720 0.815122040 H9 H 0.696953640 0.206675240 0.718949670 H10 H 0.778186970 0.466550080 0.939452240 H11 H 0.678305950 0.417918390 1.043330670 H12 H 0.970830600 0.386304070 1.005585010 #END data_NPL2016_0K_FEVNAV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 9.0423 _cell_length_b 9.0423 _cell_length_c 11.5447 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.326969740 0.353548830 0.045777140 C1 C 0.205861120 0.211018570 0.028821020 C2 C 0.220740370 0.056518600 0.054251860 C3 C 0.128962220 -0.096613310 -0.007070810 C4 C 0.154184580 -0.233529220 0.015973360 C5 C 0.269670600 -0.219232490 0.101138950 C6 C 0.362119530 -0.066673350 0.162278670 C7 C 0.338989300 0.070819570 0.138151070 C8 C 0.042275760 0.189348000 -0.018457760 C9 C -0.117453970 0.052600860 0.012322970 C10 C -0.266255090 0.044122550 -0.028443900 C11 C -0.259918380 0.170174220 -0.101622400 C12 C -0.099489770 0.307084710 -0.131771840 C13 C 0.049203950 0.317914990 -0.089736960 C14 C -0.421197060 0.162005780 -0.144527460 H1 H 0.040385300 -0.107523020 -0.074121750 H2 H 0.083984030 -0.351119990 -0.032710830 H3 H 0.288346710 -0.326333180 0.119515420 H4 H 0.452596070 -0.055176650 0.228214830 H5 H 0.411624150 0.191386690 0.183013930 H6 H -0.125751900 -0.046081320 0.069605910 H7 H -0.389236250 -0.061985210 -0.002981990 H8 H -0.091876600 0.406444590 -0.188374550 H9 H 0.173098420 0.425512150 -0.111092990 H10 H -0.529493520 0.031982390 -0.141027060 H11 H -0.453083210 0.242515050 -0.091381350 H12 H -0.407081340 0.207519350 -0.233723850 #END data_NPL2016_0K_FICGEE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.6427 _cell_length_b 16.2376 _cell_length_c 8.0882 _cell_angle_alpha 90.0 _cell_angle_beta 110.4931 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.876919060 0.187732780 0.107894350 N1 N 0.642075390 0.276403130 -0.038428720 C1 C 0.670554180 0.336146680 0.097648810 C2 C 0.649450260 0.314508120 0.257603270 C3 C 0.676946660 0.375710380 0.385573670 C4 C 0.720600490 0.456005020 0.355007920 C5 C 0.738122600 0.476533570 0.194642590 C6 C 0.714428910 0.416995950 0.064384500 C7 C 0.598206430 0.228372450 0.291722590 C8 C 0.736564490 0.438733330 -0.108392270 C9 C 0.746413700 0.205943140 -0.024086760 C10 C 0.678590260 0.149858670 -0.184380330 H1 H 0.549675020 0.289797110 -0.159139110 H2 H 0.662162800 0.359794510 0.510221460 H3 H 0.740514440 0.502621580 0.455877490 H4 H 0.772256710 0.539124410 0.170293680 H5 H 0.475165470 0.206750510 0.183512870 H6 H 0.566651270 0.226079720 0.413167410 H7 H 0.712412230 0.185808270 0.303085300 H8 H 0.773443490 0.503514320 -0.110460200 H9 H 0.845097700 0.401315910 -0.130873670 H10 H 0.607400780 0.428652940 -0.221001620 H11 H 0.586236900 0.103273540 -0.161574080 H12 H 0.602101230 0.182290570 -0.306757390 H13 H 0.798614410 0.118427950 -0.198165190 #END data_NPL2016_0K_FICGEE03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.3511 _cell_length_b 12.7306 _cell_length_c 15.9602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241992930 0.901571420 0.134818140 C2 C 0.142580180 0.869460330 0.205611170 C3 C 0.138036630 0.810257480 0.353158290 C4 C 0.146573630 0.878858690 0.421795670 C5 C 0.076125810 0.851486630 0.495668000 C6 C -0.002590190 0.759038480 0.500639080 C7 C -0.011415640 0.692793240 0.431634540 C8 C 0.058577460 0.716985650 0.356804040 C9 C 0.047879800 0.645253240 0.282214880 C10 C 0.229349290 0.980135820 0.415621210 N1 N 0.211070600 0.837500430 0.277638430 O1 O 0.013434010 0.867993370 0.197611350 H1 H 0.193632990 0.967052520 0.101227210 H2 H 0.251738180 0.835842380 0.091116630 H3 H 0.349013670 0.923548420 0.155891280 H4 H 0.081924110 0.903809830 0.549171740 H5 H -0.057478390 0.738835020 0.558245530 H6 H -0.073218430 0.620884820 0.435465210 H7 H 0.007272770 0.568261200 0.300513280 H8 H 0.152106120 0.634909510 0.252351280 H9 H -0.023677250 0.679114120 0.235283590 H10 H 0.200984550 1.023560810 0.358944000 H11 H 0.345034540 0.966313820 0.413457980 H12 H 0.208203830 1.030155370 0.469695690 H13 H 0.316407900 0.853439200 0.282264420 #END data_NPL2016_0K_FILGEM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0359 _cell_length_b 10.5549 _cell_length_c 14.9443 _cell_angle_alpha 90.0 _cell_angle_beta 100.8471 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.975244420 0.124994390 0.852261250 C2 C 1.163842210 0.155618610 0.891262280 C3 C 1.236691620 -0.065452780 0.946132390 C4 C 1.037854900 -0.095274340 0.903367890 C5 C 0.917465650 -0.003162340 0.859761890 C6 C 1.257670550 0.282883380 0.888634480 C7 C 0.972458190 -0.221913210 0.909647060 C8 C 0.831281480 0.218006150 0.807077020 C9 C 0.692634450 0.183150850 0.730950070 C10 C 0.553651210 0.270480670 0.691898440 C11 C 0.671671610 0.421117820 0.796298180 C12 C 0.816135670 0.340801510 0.840504880 N1 N 1.281283240 0.062959190 0.934416410 N2 N 0.919341890 -0.324719940 0.914735790 N3 N 0.541535850 0.388384350 0.722925600 O1 O 1.357449380 -0.136523900 0.987731930 H1 H 1.418001120 0.087278970 0.963811680 H2 H 0.769687000 -0.029015080 0.830893500 H3 H 1.410435490 0.271472930 0.885154870 H4 H 1.187674340 0.337727130 0.829970380 H5 H 1.250111440 0.337582040 0.950074660 H6 H 0.695142680 0.089958590 0.700848710 H7 H 0.446732520 0.244382980 0.632457360 H8 H 0.659140690 0.516484450 0.821884120 H9 H 0.911208500 0.373179140 0.901655950 #END data_NPL2016_0K_FILGEM03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8325 _cell_length_b 6.5554 _cell_length_c 12.4756 _cell_angle_alpha 90.0 _cell_angle_beta 94.9402 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.457144170 0.739641390 0.134625570 N1 N 0.544886490 0.787124840 0.148038560 N2 N 0.740485960 0.837920410 -0.145546780 N3 N 0.418436900 0.693008050 -0.153073360 C1 C 0.496499140 0.756341650 0.088786840 C2 C 0.501585100 0.747098330 -0.026713030 C3 C 0.549338810 0.765447550 -0.066299360 C4 C 0.595984820 0.796712170 0.000426800 C5 C 0.592477910 0.807072570 0.110090160 C6 C 0.645992850 0.812857020 -0.048828770 C7 C 0.661051070 0.661084250 -0.118578490 C8 C 0.708056280 0.680673120 -0.164281680 C9 C 0.725921430 0.983088440 -0.079308340 C10 C 0.679704820 0.978131090 -0.029699680 C11 C 0.455698140 0.717246020 -0.096436670 C12 C 0.637567160 0.835598470 0.192854670 H1 H 0.543463230 0.785491760 0.228864570 H2 H 0.551568870 0.757497980 -0.152556230 H3 H 0.636745060 0.528433440 -0.136012770 H4 H 0.720379820 0.563716110 -0.218248910 H5 H 0.752423710 1.110880440 -0.065533600 H6 H 0.669799440 1.103401040 0.021293710 H7 H 0.627935030 0.782786690 0.271715780 H8 H 0.671699220 0.753881970 0.170221480 H9 H 0.647963100 0.996859480 0.201011860 #END data_NPL2016_0K_FLYITU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.513 _cell_length_b 20.2162 _cell_length_c 8.1824 _cell_angle_alpha 90.0 _cell_angle_beta 102.8075 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.677562610 0.153465710 0.259523400 N1 N 0.446942420 0.057548260 0.153898070 N2 N 0.689710740 0.053488060 0.024537260 C1 C 0.611388950 0.080530860 0.129965900 C2 C 0.907813810 0.170133520 0.225954530 C3 C 1.060307320 0.134896190 0.346377470 C4 C 1.089723310 0.067575320 0.370810690 C5 C 1.242696280 0.046622290 0.489615810 C6 C 1.363475330 0.092574560 0.581597740 C7 C 1.334119940 0.160274470 0.556758950 C8 C 1.181698640 0.181356690 0.438417610 C9 C 1.116364080 0.248077470 0.385120760 C10 C 1.187923990 0.310144090 0.436242820 C11 C 1.096006410 0.366245640 0.362369200 C12 C 0.935063700 0.360536420 0.239332590 C13 C 0.862894030 0.298369670 0.187698500 C14 C 0.954564940 0.242593270 0.260693830 H1 H 0.804145460 0.077282860 0.010533230 H2 H 0.400780370 0.015473230 0.092624900 H3 H 0.419214560 0.063149210 0.268062310 H4 H 0.904326890 0.158325420 0.094975620 H5 H 0.995225930 0.032011170 0.299959290 H6 H 1.267879700 -0.005800650 0.510685210 H7 H 1.481428770 0.075360360 0.673306180 H8 H 1.428475550 0.195697730 0.628423100 H9 H 1.312736520 0.314929610 0.531781950 H10 H 1.149885900 0.414902130 0.401029710 H11 H 0.865285770 0.404723270 0.183730050 H12 H 0.737016540 0.293791700 0.093423760 #END data_NPL2016_0K_FLYITU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7117 _cell_length_b 10.939 _cell_length_c 7.9051 _cell_angle_alpha 107.734 _cell_angle_beta 102.7021 _cell_angle_gamma 94.1196 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.277503530 0.940327760 0.615438930 N1 N 0.116198140 1.025153790 0.627193290 N2 N 0.218291960 1.094319790 0.914358650 C1 C 0.201543630 1.032156480 0.743471190 C2 C 0.392100750 0.989654480 0.786657770 C3 C 0.448404800 1.112779260 0.791963800 C4 C 0.425348350 1.237280990 0.829887030 C5 C 0.490018930 1.336417020 0.827917910 C6 C 0.576115370 1.310669780 0.788804840 C7 C 0.599365010 1.185536120 0.750865470 C8 C 0.535046010 1.086394480 0.752571400 C9 C 0.539762750 0.947667040 0.718682840 C10 C 0.610126720 0.874188670 0.676139240 C11 C 0.595591260 0.741886980 0.651476180 C12 C 0.512110990 0.683700480 0.669028510 C13 C 0.441400320 0.757095040 0.711818600 C14 C 0.455952060 0.888673530 0.736867620 H1 H 0.285662070 1.098582730 0.984139820 H2 H 0.062816620 1.057620770 0.680400640 H3 H 0.098323100 0.967946110 0.495012210 H4 H 0.377949510 0.995917950 0.918896790 H5 H 0.358225020 1.257117340 0.858764450 H6 H 0.473130620 1.434282210 0.856821460 H7 H 0.625366170 1.388914430 0.787874570 H8 H 0.666300740 1.166105220 0.720584330 H9 H 0.675083590 0.918726660 0.662210040 H10 H 0.649661450 0.683390570 0.618024380 H11 H 0.502009090 0.580661070 0.648877720 H12 H 0.376181890 0.711981530 0.723949490 S2 S 0.097949300 0.805107460 0.904523710 N3 N 0.108723200 1.035938560 1.143022910 N4 N 0.057560720 0.876745500 1.249146350 C15 C 0.085205870 0.908547600 1.124630690 C16 C 0.071079360 0.642611980 0.919973730 C17 C -0.031168950 0.581052440 0.838844970 C18 C -0.111356620 0.626975880 0.882475790 C19 C -0.198896870 0.551023490 0.788568950 C20 C -0.205488840 0.431406600 0.653239430 C21 C -0.124941830 0.385527930 0.608462280 C22 C -0.037539950 0.461061720 0.701700370 C23 C 0.057650020 0.439492350 0.683055410 C24 C 0.088916120 0.336576810 0.568192940 C25 C 0.185127230 0.342049740 0.579617360 C26 C 0.249222000 0.448592070 0.703814970 C27 C 0.218134330 0.551885980 0.819446410 C28 C 0.122545250 0.546305510 0.808465670 H13 H 0.037532820 0.779939630 1.214499420 H14 H 0.143031140 1.061131890 1.059088580 H15 H 0.111038010 1.103217330 1.264258270 H16 H 0.095149550 0.653232920 1.065480090 H17 H -0.106504150 0.720660350 0.985536100 H18 H -0.262329910 0.585519860 0.820672870 H19 H -0.274066640 0.373877180 0.581760620 H20 H -0.130525670 0.292924470 0.502560990 H21 H 0.039521910 0.253655190 0.471302330 H22 H 0.210514730 0.262803780 0.490836030 H23 H 0.323701180 0.451294230 0.710211330 H24 H 0.267614740 0.635233090 0.914897830 #END data_NPL2016_0K_FOWZUN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.3352 _cell_length_b 8.4118 _cell_length_c 8.7316 _cell_angle_alpha 95.5475 _cell_angle_beta 95.2304 _cell_angle_gamma 96.231 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.008990400 0.556589820 0.671808690 O2 O 0.253571940 0.759196310 0.793240290 O3 O 0.485819400 1.500648820 0.581962810 N1 N 0.233984480 1.256953450 0.493788400 N2 N 0.251577800 1.398508580 0.431221350 C1 C 0.160422200 0.809561800 0.676053480 C2 C 0.187818340 0.957113340 0.619896750 C3 C 0.083767030 0.998549780 0.497477760 C4 C 0.113217960 1.154160980 0.438396200 C5 C -0.076570150 0.739620530 0.488908820 C6 C 0.026177560 0.697929860 0.609127640 C7 C -0.047838620 0.889165470 0.433141870 C8 C 0.382747970 1.513901550 0.478853320 C9 C -0.113112740 0.434380500 0.600347750 C10 C 0.385817880 1.657195420 0.385207170 C11 C 0.395935940 0.861571360 0.856383340 H1 H 0.289096670 1.044178690 0.667974490 H2 H 0.170120810 1.415126360 0.342013570 H3 H 0.026646960 1.178928640 0.343531910 H4 H -0.179844160 0.656415010 0.437892480 H5 H -0.129207490 0.919595820 0.339172260 H6 H -0.092632520 0.326895390 0.655832930 H7 H -0.102570930 0.410509700 0.476319880 H8 H -0.234864150 0.465986890 0.617236240 H9 H 0.264867180 1.682015530 0.341984480 H10 H 0.455227850 1.634938620 0.286480740 H11 H 0.447491950 1.762207640 0.458391430 H12 H 0.456033120 0.796291370 0.942157630 H13 H 0.366342980 0.975485410 0.912169440 H14 H 0.476766180 0.886499920 0.767305060 O4 O 0.861665680 0.045077330 0.071384630 O5 O 0.673231550 0.101228780 0.284764520 O6 O -0.019060680 0.457127710 0.220483160 N3 N 0.230771010 0.409714860 0.040781930 N4 N 0.104532950 0.491304400 0.000469340 C12 C 0.633242300 0.159605390 0.148719300 C13 C 0.502414190 0.243689360 0.118659610 C14 C 0.470840300 0.299546590 -0.026835280 C15 C 0.331589180 0.386398690 -0.058829020 C16 C 0.705267550 0.183851230 -0.111886100 C17 C 0.737090720 0.128856220 0.031529270 C18 C 0.572727480 0.268813140 -0.140997830 C19 C -0.016404480 0.510801200 0.097119850 C20 C 0.973384060 0.016963980 -0.038710870 C21 C -0.144325450 0.610208150 0.034681720 C22 C 0.566754040 0.118865530 0.401921110 H15 H 0.421154420 0.268537840 0.205209020 H16 H 0.095550580 0.535455440 -0.103810290 H17 H 0.316619140 0.429993710 -0.173265130 H18 H 0.782833790 0.160741410 -0.202198120 H19 H 0.549569400 0.310572370 -0.253676710 H20 H 1.065643150 -0.045341150 0.018561860 H21 H 1.030426510 0.130072290 -0.072547550 H22 H 0.914718870 -0.058736330 -0.142122940 H23 H -0.137257120 0.632393890 -0.085864130 H24 H -0.131445800 0.725720140 0.106204800 H25 H -0.263682750 0.548144740 0.046408370 H26 H 0.615896690 0.057716240 0.496748600 H27 H 0.443621550 0.062745960 0.361049530 H28 H 0.562860180 0.245714330 0.442003270 #END data_NPL2016_0K_FOWZUN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 9.0328 _cell_length_b 10.6132 _cell_length_c 24.8193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.980311550 0.657267980 0.221248090 O2 O 0.784076200 0.806861290 0.180546330 O3 O 0.918416400 1.316316300 0.019821430 C1 C 0.924128230 0.823298200 0.162140360 C2 C 1.115219280 0.922216300 0.108018850 C3 C 1.032097780 0.741384830 0.184747750 C4 C 1.220332470 0.842118440 0.130454250 C5 C 0.966439000 0.912272640 0.124514790 C6 C 1.036943500 1.289750690 0.000274690 C7 C 1.178847320 0.751951650 0.168566000 C8 C 1.160038390 1.018374950 0.069398700 C9 C 1.106227160 1.364606660 -0.045420340 C10 C 0.671247370 0.883886470 0.157983780 C11 C 1.082506380 0.571145640 0.244263920 N1 N 1.120947920 1.187087550 0.016159390 N2 N 1.070677310 1.104226180 0.053505690 H1 H 1.335399950 0.849225970 0.118402420 H2 H 0.887145770 0.976410500 0.106931540 H3 H 1.262067420 0.690419120 0.185496960 H4 H 1.274547290 1.013849340 0.054637660 H5 H 1.028997280 1.364324680 -0.079242490 H6 H 1.213030800 1.328458090 -0.059066250 H7 H 1.119646370 1.462201840 -0.032436800 H8 H 0.692736100 0.983984420 0.165281070 H9 H 0.569244220 0.856202560 0.178077860 H10 H 0.660705230 0.868085750 0.114540390 H11 H 1.133997140 0.511815690 0.213375700 H12 H 1.018173750 0.512469480 0.271549800 H13 H 1.169005750 0.620217960 0.267013200 H14 H 1.222734410 1.174725860 -0.000402100 #END data_NPL2016_0K_FUFSIJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.3217 _cell_length_b 5.3964 _cell_length_c 35.0308 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.631920400 0.858382360 0.882505940 O2 O 0.113603450 0.873763680 0.788085260 N1 N 0.613591410 1.217912920 0.822518940 N2 N 0.443208850 1.042325850 0.820006460 N3 N 0.287853320 1.233815130 0.765340800 C1 C 0.991088180 0.893679130 0.941203480 C2 C 1.172155030 0.919128730 0.969345370 C3 C 1.341913560 1.116899020 0.967714050 C4 C 1.329981340 1.287382860 0.938150620 C5 C 1.147938390 1.264968870 0.909369680 C6 C 0.977032430 1.064539260 0.911214140 C7 C 0.783067040 1.032360040 0.881622490 C8 C 0.777713420 1.219539800 0.850600750 C9 C 0.957948250 1.419885560 0.850646400 C10 C 1.132836900 1.441412490 0.878287520 C11 C 0.265915670 1.040094460 0.789830040 H1 H 0.438599920 0.903376470 0.839923100 H2 H 0.145183210 1.265058580 0.747174680 H3 H 0.407789280 1.371852560 0.771933520 H4 H 0.857151540 0.742698700 0.941621000 H5 H 1.182475710 0.786586610 0.992514890 H6 H 1.483811440 1.137130870 0.989691590 H7 H 1.461991530 1.440245000 0.937016040 H8 H 0.945710560 1.551367400 0.827353420 H9 H 1.266730460 1.592693820 0.877785620 #END data_NPL2016_0K_FUFSIJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.4251 _cell_length_b 5.3238 _cell_length_c 18.2323 _cell_angle_alpha 90.0 _cell_angle_beta 107.6967 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.958102800 0.812052900 0.354988800 N2 N 0.792770390 0.636574320 0.359496840 N3 N 0.765099230 0.823603310 0.472324320 O1 O 0.845346360 0.451485770 0.232821030 O2 O 0.528146280 0.471965630 0.422529330 C1 C 1.079126680 0.484040970 0.114932320 C2 C 1.199815150 0.508345110 0.058373110 C3 C 1.374388210 0.705239670 0.062472540 C4 C 1.427216910 0.875989150 0.122703200 C5 C 1.306945220 0.854738940 0.180555160 C6 C 1.130761660 0.655171940 0.176019640 C7 C 1.062631670 0.811827800 0.298666150 C8 C 0.999935530 0.624407720 0.235405450 C9 C 1.243940840 1.011416110 0.299341410 C10 C 1.359714760 1.031626880 0.243825600 C11 C 0.681931420 0.634582620 0.420496550 H1 H 0.743951050 0.497750370 0.318713110 H2 H 0.654317220 0.861269730 0.506309380 H3 H 0.870376240 0.963358150 0.459430190 H4 H 0.943225580 0.333790530 0.113455240 H5 H 1.159379180 0.375599830 0.011172160 H6 H 1.469106280 0.724601520 0.018299490 H7 H 1.562649650 1.028188310 0.125607520 H8 H 1.282456890 1.143319730 0.346726290 H9 H 1.495701700 1.182206910 0.245452430 #END data_NPL2016_0K_FUGJUM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.3937 _cell_length_b 10.9991 _cell_length_c 10.2602 _cell_angle_alpha 90.0 _cell_angle_beta 110.3905 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.985048720 0.970601000 0.310176010 O2 O 0.683472000 0.877792950 0.192324270 C1 C 0.958613910 0.862959720 0.301822820 C2 C 0.806289070 0.804954060 0.241852670 C3 C 0.818112520 0.683342340 0.248865630 C4 C 0.980299270 0.641033240 0.313803620 C5 C 1.073527040 0.759550270 0.351064730 H1 H 0.592745270 0.829877470 0.174141230 H2 H 0.723684070 0.620396840 0.211739060 H3 H 1.013745650 0.584785660 0.241229710 H4 H 0.995329730 0.584530190 0.405490930 H5 H 1.134193160 0.769443080 0.462671300 H6 H 1.157776370 0.767459580 0.300287600 O3 O 0.080933310 0.240351970 0.386623670 O4 O 0.281795700 0.042617360 0.444866280 C6 C 0.217204460 0.257501240 0.433399370 C7 C 0.329891530 0.158077990 0.469211780 C8 C 0.471613810 0.202097290 0.522824560 C9 C 0.472648000 0.339244230 0.530309200 C10 C 0.304072760 0.376702160 0.463277880 H7 H 0.171684870 0.043968260 0.406039440 H8 H 0.574018000 0.147749110 0.556929680 H9 H 0.542884570 0.378573750 0.475451040 H10 H 0.521165350 0.370627510 0.638133030 H11 H 0.263795910 0.434091410 0.530085170 H12 H 0.281555730 0.425706700 0.365460150 #END data_NPL2016_0K_FUGJUM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.6528 _cell_length_b 9.1825 _cell_length_c 9.2872 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.451518000 0.809740700 0.538790040 O2 O 0.178605220 0.919393200 0.311129900 C1 C 0.501662190 0.925945280 0.484157950 C2 C 0.367829480 0.990201350 0.363288280 C3 C 0.466176230 1.115836390 0.320313620 C4 C 0.682762360 1.152937520 0.408191910 C5 C 0.697043190 1.032054910 0.523781080 H1 H 0.153854410 0.834000010 0.370826060 H2 H 0.402544330 1.183125640 0.232874970 H3 H 0.668361730 1.261423260 0.456213730 H4 H 0.841442670 1.154610170 0.340544130 H5 H 0.867581060 0.976342110 0.526972550 H6 H 0.663256060 1.073682140 0.632115390 #END data_NPL2016_0K_FUMAAC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7581 _cell_length_b 8.0825 _cell_length_c 8.4712 _cell_angle_alpha 90.0 _cell_angle_beta 115.0543 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757034400 0.954519960 0.586791750 C2 C 0.953768920 0.979671310 0.605128940 C3 C 0.680948270 1.038374620 0.677344360 C4 C 0.480968910 1.020003210 0.652181600 O1 O 1.018769890 0.909010580 0.517123560 O2 O 1.053597800 1.090350590 0.730264660 O3 O 0.415780080 1.089894190 0.740467760 O4 O 0.377879320 0.917888080 0.519101330 H1 H 0.675036530 0.865361970 0.488282010 H2 H 1.179938880 1.097100680 0.734316110 H3 H 0.762823350 1.127560910 0.775880640 H4 H 0.250577010 0.912165290 0.512879090 C5 C 0.902687600 0.502543440 0.387368510 C6 C 0.712934530 0.471682760 0.383946820 C7 C 1.018446750 0.383034540 0.381529350 C8 C 1.208812390 0.413620240 0.386175600 O5 O 0.600870940 0.580024550 0.371143930 O6 O 0.677298860 0.309536590 0.396166810 O7 O 1.320968170 0.305100390 0.399865070 O8 O 1.244327050 0.575589920 0.373329910 H5 H 0.939981030 0.631908730 0.390645370 H6 H 0.549323210 0.301124310 0.387915060 H7 H 0.981165920 0.253678460 0.378390800 H8 H 1.370940770 0.585070490 0.378535920 #END data_NPL2016_0K_FUMAAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.2795 _cell_length_b 7.7508 _cell_length_c 4.2873 _cell_angle_alpha 104.5425 _cell_angle_beta 85.6166 _cell_angle_gamma 135.706 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413284560 0.384984840 0.398244690 C2 C 0.457292790 0.224195850 0.444976980 C3 C 0.585984140 0.614643850 0.601843560 C4 C 0.542680830 0.775789680 0.555042740 O1 O 0.289783390 0.012522940 0.266672300 O2 O 0.703221120 0.337896830 0.708838510 O3 O 0.709365480 0.987073020 0.734135060 O4 O 0.298327180 0.662856650 0.290200300 H1 H 0.708172080 0.218074200 0.725299610 H2 H 0.224561420 0.300465030 0.183737780 H3 H 0.292993470 0.782587590 0.274288410 H4 H 0.774652630 0.699082880 0.816349710 #END data_NPL2016_0K_FURACL03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5728 _cell_length_b 15.2382 _cell_length_c 6.5039 _cell_angle_alpha 90.0 _cell_angle_beta 114.3712 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.758711700 0.734492560 0.754940050 O1 O 1.035441750 0.884797340 0.968450740 O2 O 0.277123320 1.047675000 0.666401660 N1 N 0.653512880 0.964463210 0.817139900 N2 N 0.255998220 0.900850920 0.587329620 C1 C 0.378328400 0.820657760 0.608241290 C2 C 0.637930550 0.812083730 0.733212860 C3 C 0.801223490 0.886741480 0.852407470 C4 C 0.386141190 0.977482550 0.688542440 H1 H 0.756162460 1.018954920 0.892005660 H2 H 0.061842190 0.907295930 0.490040180 H3 H 0.256619300 0.765710560 0.520174930 #END data_NPL2016_0K_FURACL14 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8799 _cell_length_b 9.2692 _cell_length_c 12.91 _cell_angle_alpha 96.6021 _cell_angle_beta 96.9402 _cell_angle_gamma 90.4702 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.177157290 0.059745730 0.709666020 O1 O -0.031379600 0.334766650 0.377104030 O2 O 0.267052110 -0.017505940 0.511266240 N1 N -0.026111550 0.307416370 0.551398620 N2 N 0.117129890 0.159424340 0.446494360 C1 C 0.015893230 0.272764050 0.451485660 C2 C 0.026732430 0.236933810 0.636588790 C3 C 0.179410650 0.079445860 0.526821360 C4 C 0.124963650 0.128346050 0.627247790 H1 H -0.101999500 0.386961210 0.559198240 H2 H 0.149642020 0.130455900 0.374667230 H3 H -0.014136120 0.273159130 0.710572370 F2 F 0.956983660 0.838608370 0.075210450 O3 O 1.249195460 0.461505930 -0.175857590 O4 O 1.157667590 0.637935020 0.156692820 N3 N 1.082883200 0.647079860 -0.156339600 N4 N 1.201223050 0.552103740 -0.010308930 C5 C 1.183744310 0.545704420 -0.119148570 C6 C 1.008494180 0.744196950 -0.092242340 C7 C 1.132002900 0.644498540 0.063267500 C8 C 1.029357700 0.745120700 0.012515750 H4 H 1.068986700 0.650013480 -0.234693880 H5 H 1.273838030 0.479669410 0.019780250 H6 H 0.933005040 0.818550420 -0.130069940 F3 F 0.318120900 0.000472150 0.053355480 O5 O 0.531341350 -0.277746660 0.383275340 O6 O 0.221292820 0.067546970 0.250740230 N5 N 0.528554890 -0.244465230 0.210176640 N6 N 0.376983430 -0.105867750 0.314703710 C9 C 0.483020890 -0.215014070 0.309510310 C10 C 0.474428990 -0.173228460 0.125647250 C11 C 0.313104840 -0.025510350 0.235038210 C12 C 0.371509950 -0.068875810 0.135131770 H7 H 0.607623790 -0.320986350 0.202266100 H8 H 0.342041010 -0.080171190 0.386164090 H9 H 0.518272640 -0.205315940 0.052066890 F4 F 0.369310610 0.816971530 0.826005700 O7 O 0.725135610 0.498799710 0.581915780 O8 O 0.588247020 0.634014610 0.909815290 N7 N 0.534062120 0.660807210 0.598480740 N8 N 0.654681210 0.569065530 0.745170610 C13 C 0.645372020 0.569710720 0.637025170 C14 C 0.443441590 0.743009250 0.660866330 C15 C 0.568698580 0.645898120 0.816916860 C16 C 0.457358150 0.737985310 0.765029290 H10 H 0.524307880 0.668137840 0.520693790 H11 H 0.732608890 0.501720870 0.775939760 H12 H 0.361171400 0.810726100 0.622168480 #END data_NPL2016_0K_FURHUV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.1622 _cell_length_b 13.5496 _cell_length_c 8.3428 _cell_angle_alpha 90.0687 _cell_angle_beta 114.9858 _cell_angle_gamma 89.4773 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.607666260 0.823021600 0.191856150 S2 S 0.511488170 0.921210680 0.328648440 S3 S 0.450291890 1.057715980 0.195429530 S4 S 0.668969110 1.153244090 0.320733030 S5 S 0.892010900 0.821801380 0.311473100 S6 S 0.987129050 0.918229430 0.173080090 S7 S 1.047644370 1.054353430 0.305717250 S8 S 0.828712550 1.151645380 0.178326970 S9 S 0.694102520 0.694877730 0.602252500 S10 S 0.835472840 0.592276270 0.517221190 S11 S 0.696531810 0.457628530 0.461411450 S12 S 0.818639100 0.363952340 0.682235290 S13 S 0.815566050 0.698805410 0.880111420 S14 S 0.666623710 0.608052020 0.973461540 S15 S 0.799001670 0.470587320 1.044784930 S16 S 0.669769140 0.371806420 0.834958000 #END data_NPL2016_0K_FURHUV10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.6632 _cell_length_b 10.9698 _cell_length_c 11.0934 _cell_angle_alpha 90.0 _cell_angle_beta 94.749 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.222290320 0.155840350 0.963846200 S2 S 0.053282430 0.455328490 1.180849700 S3 S 0.049032110 0.248516680 0.950291390 S4 S 0.081036800 0.432453040 0.996674470 S5 S 0.251935690 0.275215340 1.359075990 S6 S 0.229281050 0.449597640 1.281328600 S7 S 0.362234270 0.169283120 1.250593870 S8 S 0.242315270 0.064765350 1.131112610 S9 S 0.279875970 0.408934840 0.743583120 S10 S 0.454775680 0.607720630 1.078443680 S11 S 0.454465740 0.405061020 0.846154230 S12 S 0.423067310 0.424380820 1.029946480 S13 S 0.260553940 0.793309910 0.897837680 S14 S 0.281591810 0.700870890 1.064326320 S15 S 0.144380380 0.687477970 0.775950970 S16 S 0.257385600 0.584266200 0.667799310 S17 S 0.873206750 0.339627450 0.674628420 S18 S 0.824822550 0.584560730 0.337075220 S19 S 0.988577860 0.396614100 0.540170890 S20 S 0.945024770 0.579287720 0.497289240 S21 S 0.560774360 0.420912080 0.382027770 S22 S 0.637999340 0.597421290 0.383256450 S23 S 0.565366360 0.359140480 0.561645660 S24 S 0.720384980 0.241175470 0.592007100 #END data_NPL2016_0K_FUZMET # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.5116 _cell_length_b 15.8168 _cell_length_c 7.8753 _cell_angle_alpha 90.0 _cell_angle_beta 89.1552 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.419221200 0.120307210 0.316692740 O2 O 1.582456530 0.879569680 0.681227710 C1 C 0.897105430 0.484132870 0.467776450 C2 C 0.835527440 0.394923770 0.448615580 C3 C 0.620623950 0.373504050 0.364574800 C4 C 0.552988230 0.290010460 0.342360810 C5 C 0.698358220 0.224395500 0.402909100 C6 C 0.912992990 0.245070060 0.486731910 C7 C 0.979994120 0.328639440 0.509781100 C8 C 0.617677990 0.135254890 0.374940320 C9 C 0.790492530 0.063975470 0.417867610 C10 C 1.097469360 0.515921350 0.539455960 C11 C 1.160971970 0.605098890 0.556066700 C12 C 1.376080720 0.626573930 0.639800090 C13 C 1.445566410 0.710040130 0.659541280 C14 C 1.301763110 0.775586560 0.596915020 C15 C 1.086914650 0.754857710 0.513407870 C16 C 1.018145680 0.671305480 0.492728700 C17 C 1.384399030 0.864708420 0.622251800 C18 C 1.214171910 0.936114380 0.575414360 H1 H 0.764233470 0.527474030 0.416301860 H2 H 0.506552370 0.423700470 0.316438840 H3 H 0.387128450 0.273549800 0.278248770 H4 H 1.028477340 0.195572170 0.535446840 H5 H 1.146096270 0.342500760 0.575997420 H6 H 0.720162550 0.005496620 0.364898500 H7 H 0.804684760 0.057256690 0.555699700 H8 H 0.972760020 0.075837910 0.366915200 H9 H 1.230253900 0.472587480 0.591062920 H10 H 1.488866650 0.576442210 0.689634800 H11 H 1.611589590 0.726540260 0.723410680 H12 H 0.972692290 0.804290960 0.463030120 H13 H 0.852012370 0.657393350 0.426594580 H14 H 1.285896980 0.994914060 0.625995850 H15 H 1.201155280 0.941313520 0.437251870 H16 H 1.031192710 0.925488610 0.626233140 #END data_NPL2016_0K_FUZMET01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.5598 _cell_length_b 11.8929 _cell_length_c 7.2832 _cell_angle_alpha 90.0 _cell_angle_beta 109.1115 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.728410720 0.253728870 0.590981850 O2 O -0.726985500 0.746545860 -0.590479200 C1 C 0.030404800 0.450118110 0.039882830 C2 C 0.202988380 0.424628670 0.148405070 C3 C 0.240135540 0.326461230 0.262118760 C4 C 0.401320030 0.299827570 0.370795590 C5 C 0.532122990 0.369896850 0.368775620 C6 C 0.496456150 0.467047600 0.253624430 C7 C 0.334989470 0.494026050 0.145557020 C8 C 0.704072250 0.336491390 0.487492790 C9 C 0.847392600 0.407131040 0.473808740 C10 C -0.029928760 0.550238650 -0.036703730 C11 C -0.202364700 0.575602360 -0.146110200 C12 C -0.239188500 0.673719650 -0.259981030 C13 C -0.400189430 0.700233490 -0.369534460 C14 C -0.531088850 0.629905010 -0.368772450 C15 C -0.495738460 0.532733950 -0.253654500 C16 C -0.334485090 0.505994470 -0.144395180 C17 C -0.702878410 0.663384500 -0.487944450 C18 C -0.846369000 0.592284270 -0.476039190 H1 H -0.054519150 0.380233850 0.025367810 H2 H 0.140045690 0.271339110 0.265069840 H3 H 0.430036240 0.224665660 0.459390520 H4 H 0.595322980 0.522016280 0.247118830 H5 H 0.311219810 0.568812990 0.055811910 H6 H 0.961051100 0.375492210 0.578580160 H7 H 0.831755690 0.495640790 0.504342560 H8 H 0.855893760 0.402324670 0.327360810 H9 H 0.055019930 0.620113690 -0.022132090 H10 H -0.139010410 0.728985270 -0.262118110 H11 H -0.428684410 0.775463510 -0.457965050 H12 H -0.594703450 0.477600930 -0.248011760 H13 H -0.310992860 0.431205080 -0.054660970 H14 H -0.959594400 0.623409640 -0.582323980 H15 H -0.829672440 0.503757180 -0.505412090 H16 H -0.856585100 0.597407230 -0.330403140 #END data_NPL2016_0K_GAGSIR03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4998 _cell_length_b 9.828 _cell_length_c 12.0984 _cell_angle_alpha 86.9295 _cell_angle_beta 86.1526 _cell_angle_gamma 83.7366 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.217795460 0.175225160 0.058860620 O2 O 0.510732730 0.273614580 -0.294822260 O3 O 0.251920840 0.392092380 0.011682270 C1 C 0.370389760 0.092168600 -0.143533470 C2 C 0.365785320 0.226569690 -0.120959650 C3 C 0.223310810 0.041258550 0.035537940 C4 C 0.297502530 -0.005782950 -0.066987650 C5 C 0.279562830 0.275851090 -0.016143120 C6 C 0.453159880 0.319670840 -0.206594780 C7 C 0.299088540 -0.145530210 -0.087477690 C8 C 0.152678420 -0.047792150 0.116239820 C9 C 0.228588570 -0.234373040 -0.007949020 C10 C 0.155719890 -0.185018530 0.093860610 C11 C 0.471384420 0.465628750 -0.180851490 H1 H 0.100693810 -0.254839160 0.156156500 H2 H 0.229695010 -0.341816700 -0.023900350 H3 H 0.096817860 -0.007832980 0.194231260 H4 H 0.356521760 -0.181872030 -0.166493480 H5 H 0.556177690 0.467475570 -0.110920730 H6 H 0.432843070 0.060489200 -0.222866960 H7 H 0.341711260 0.519784900 -0.155495300 H8 H 0.532638820 0.515667010 -0.254066600 O4 O 0.934168260 0.680313710 0.325632530 O5 O 0.569845860 0.789366450 0.654731780 O6 O 0.884185310 0.898442750 0.367172540 C12 C 0.727024480 0.601897640 0.510205290 C13 C 0.752292830 0.736570140 0.494027880 C14 C 0.907537620 0.546220260 0.342371650 C15 C 0.800911300 0.501471580 0.434283690 C16 C 0.857560190 0.783053170 0.395471070 C17 C 0.668005580 0.833281120 0.580288920 C18 C 0.776350960 0.361476570 0.447599930 C19 C 0.988308850 0.454750740 0.265283020 C20 C 0.855531130 0.270221790 0.371204560 C21 C 0.961641830 0.317347240 0.280253880 C22 C 0.709499810 0.980114450 0.574451810 H9 H 1.023820570 0.245631540 0.220536150 H10 H 0.836223760 0.162599300 0.381447000 H11 H 1.069474720 0.493013820 0.195546850 H12 H 0.694473540 0.326886000 0.518637670 H13 H 0.678300680 1.030285820 0.494444510 H14 H 0.646366200 0.572203610 0.583557990 H15 H 0.853707450 0.984137670 0.580449520 H16 H 0.634018950 1.032599340 0.642561470 #END data_NPL2016_0K_GAGSIR05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6566 _cell_length_b 4.9361 _cell_length_c 18.3805 _cell_angle_alpha 90.0 _cell_angle_beta 81.9426 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.697010510 0.682045700 0.132811300 O2 O 0.644800050 0.740763620 0.020340860 O3 O 0.984173020 1.332669770 0.100867320 C1 C 0.719083570 0.814216330 0.077564130 C2 C 0.815251830 1.043478540 0.062538450 C3 C 0.827060380 1.172056350 -0.003451700 C4 C 0.754236940 1.225850130 -0.127993790 C5 C 0.672977020 1.137840190 -0.179526820 C6 C 0.583228820 0.915752790 -0.163658000 C7 C 0.574155260 0.782518220 -0.096714260 C8 C 0.656086320 0.872759030 -0.044962580 C9 C 0.747425310 1.093758030 -0.059732910 C10 C 0.904609670 1.145085650 0.117913320 C11 C 0.893803920 1.015317070 0.192668360 H1 H 0.899724320 1.340418070 -0.012254570 H2 H 0.824278820 1.396973430 -0.139283350 H3 H 0.678353360 1.239644960 -0.232017210 H4 H 0.519698480 0.846882770 -0.204150610 H5 H 0.505253720 0.611336160 -0.083423610 H6 H 0.787014110 1.029753740 0.221274340 H7 H 0.966591850 1.117360090 0.223692140 H8 H 0.916811620 0.799003280 0.187852640 #END data_NPL2016_0K_GALCAX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.5868 _cell_length_b 21.3631 _cell_length_c 8.9645 _cell_angle_alpha 90.0 _cell_angle_beta 99.7394 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.175808100 0.215068770 0.417594380 O2 O -0.225483730 0.033591730 -0.207297610 C1 C 0.224919860 0.133561590 0.597851500 C2 C 0.186985340 0.072492990 0.639241420 C3 C 0.252564930 0.050503900 0.784126330 C4 C 0.357847950 0.089112800 0.888410890 C5 C 0.396971750 0.149947650 0.847824080 C6 C 0.330573750 0.172037150 0.703642690 C7 C 0.158590720 0.159737180 0.443394110 C8 C 0.073343690 0.115166780 0.319567820 C9 C 0.032647490 0.145603950 0.163575840 C10 C -0.280781680 0.115635280 -0.385706550 C11 C -0.270270560 0.179325870 -0.419703620 C12 C -0.339395250 0.201412580 -0.563792430 C13 C -0.419815480 0.160132240 -0.675067640 C14 C -0.430998540 0.096576810 -0.642104310 C15 C -0.362001260 0.074539480 -0.498441850 C16 C -0.209469740 0.089036860 -0.232557940 C17 C -0.116074350 0.132785510 -0.110316540 C18 C -0.068337160 0.101578660 0.044310450 H1 H 0.105641700 0.041942550 0.559190520 H2 H 0.221782890 0.003271440 0.815546890 H3 H 0.409426850 0.071852170 1.001043270 H4 H 0.479205090 0.179972350 0.928812760 H5 H 0.358253520 0.219152210 0.669610460 H6 H -0.208008420 0.211972310 -0.334452800 H7 H -0.330612020 0.250797040 -0.589153610 H8 H -0.473718970 0.177408530 -0.787205070 H9 H -0.493584490 0.064408420 -0.728607900 H10 H -0.369161570 0.025472300 -0.469906350 H11 H 0.160999320 0.074495110 0.317880220 H12 H -0.050042470 0.096771260 0.351765640 H13 H -0.044826210 0.188299230 0.171493670 H14 H 0.157944180 0.160875390 0.129854320 H15 H -0.201303840 0.173690770 -0.102928330 H16 H 0.004414540 0.150998620 -0.147960610 H17 H -0.191322340 0.085182270 0.080263460 H18 H 0.010677920 0.059500040 0.033538420 #END data_NPL2016_0K_GALCAX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.5357 _cell_length_b 7.8155 _cell_length_c 8.733 _cell_angle_alpha 99.7 _cell_angle_beta 105.2736 _cell_angle_gamma 92.1481 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.416106890 0.272113090 0.775351460 O2 O 1.582888330 0.725584900 1.224283850 C1 C 0.482612680 0.247906010 0.516545550 C2 C 0.628286770 0.294901910 0.418858410 C3 C 0.550354290 0.237331750 0.252383400 C4 C 0.327110430 0.131620860 0.182171910 C5 C 0.181237420 0.083665170 0.278735940 C6 C 0.258444370 0.141602230 0.444696720 C7 C 0.557342990 0.304882200 0.696557270 C8 C 0.814834940 0.401601140 0.778027170 C9 C 0.870320390 0.448888180 0.961344910 C10 C 1.127188430 0.550315020 1.039313550 C11 C 1.182771680 0.599205950 1.222518380 C12 C 1.441070340 0.695007750 1.303395580 C13 C 1.515952580 0.753761090 1.483211820 C14 C 1.371864790 0.706507900 1.581701310 C15 C 1.452013450 0.763284160 1.748240950 C16 C 1.676356020 0.867940650 1.817779430 C17 C 1.821288010 0.915440190 1.720494800 C18 C 1.741894660 0.858256180 1.554474470 H1 H 0.802500830 0.376685970 0.471781600 H2 H 0.663818540 0.274801250 0.177551590 H3 H 0.266888470 0.086594520 0.052526880 H4 H 0.007688980 0.001161910 0.224225390 H5 H 0.148386520 0.106626930 0.522253540 H6 H 0.827310070 0.519540620 0.726942300 H7 H 0.957341420 0.321274980 0.743954710 H8 H 0.721751640 0.524832350 0.991698710 H9 H 0.859719250 0.329637570 1.010258860 H10 H 1.196991400 0.625346260 1.529324620 H11 H 1.339549400 0.725861240 1.823665140 H12 H 1.738343820 0.912300210 1.947482340 H13 H 1.995982870 0.996795100 1.774518460 H14 H 1.851533380 0.892500870 1.476417120 H15 H 1.169043850 0.482046350 1.274518380 H16 H 1.041139030 0.680770900 1.256123100 H17 H 1.275739260 0.473949070 1.009518470 H18 H 1.138138280 0.668990930 0.989575810 #END data_NPL2016_0K_GAXLEW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1281 _cell_length_b 5.1419 _cell_length_c 22.7284 _cell_angle_alpha 90.0 _cell_angle_beta 120.9363 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.025029950 0.584940480 0.301837770 Cl2 Cl -0.178418280 0.200342310 0.304516770 O1 O 0.284166720 0.503000410 0.412748490 O2 O -0.066403810 -0.158614540 0.417511270 O3 O 0.459756210 0.292735000 0.522532970 O4 O 0.115712610 -0.368898460 0.525006780 C1 C 0.203863720 0.338048710 0.416521270 C2 C 0.071373620 0.352893250 0.365336420 C3 C -0.016961740 0.185853890 0.366481180 C4 C 0.022566650 -0.003515920 0.419112040 C5 C 0.372413290 -0.413431300 0.629702160 C6 C 0.501309600 -0.427526990 0.680600910 C7 C 0.590243430 -0.256757580 0.679916610 C8 C 0.550225410 -0.071993710 0.628324430 C9 C 0.379837800 0.141460140 0.522293580 C10 C 0.193577740 -0.215604190 0.523847020 C11 C 0.243860640 0.152618880 0.468924550 C12 C 0.153096810 -0.019231220 0.470067920 C13 C 0.331308890 -0.228153570 0.577606580 C14 C 0.420758090 -0.056492700 0.576906050 H1 H 0.370480890 0.470509520 0.453497640 H2 H -0.021112610 -0.279571240 0.456934140 H3 H 0.301721170 -0.543456810 0.629134870 H4 H 0.532914800 -0.571403750 0.720948180 H5 H 0.690730030 -0.268389420 0.719727080 H6 H 0.617234130 0.062403120 0.626672130 #END data_NPL2016_0K_GAXLEW01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 4.0179 _cell_length_b 9.0838 _cell_length_c 16.7055 _cell_angle_alpha 90.0 _cell_angle_beta 98.119 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.216991780 0.428926550 0.384038550 Cl2 Cl 0.206494870 0.700314820 0.504544910 O1 O -0.047236310 0.161627880 0.442271510 O2 O -0.064594550 0.629233830 0.650071790 O3 O -0.303395170 0.001788240 0.542596840 O4 O -0.331638680 0.463373100 0.745757500 C1 C -0.058299600 0.270583800 0.494841060 C2 C 0.063982500 0.410954300 0.475203840 C3 C 0.059370650 0.528803950 0.527507210 C4 C -0.066634480 0.512291480 0.602332670 C5 C -0.575671900 0.193319590 0.792177050 C6 C -0.694666960 0.056662690 0.812305930 C7 C -0.687628100 -0.062612700 0.759770950 C8 C -0.561601420 -0.045165410 0.687120260 C9 C -0.308178790 0.108600330 0.588734690 C10 C -0.322370800 0.358156640 0.698747770 C11 C -0.183981310 0.253167690 0.568490470 C12 C -0.188928680 0.374334960 0.622234460 C13 C -0.448352060 0.211852580 0.719231470 C14 C -0.441347720 0.091902470 0.666393680 H1 H -0.139246070 0.073902430 0.467198600 H2 H -0.168204630 0.596980400 0.697749930 H3 H -0.578518050 0.287333660 0.831851370 H4 H -0.793208520 0.042592420 0.868932890 H5 H -0.780739310 -0.169049690 0.775705640 H6 H -0.553560760 -0.135821430 0.645420180 #END data_NPL2016_0K_GEBTUC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.8811 _cell_length_b 9.7273 _cell_length_c 11.0526 _cell_angle_alpha 60.5146 _cell_angle_beta 65.7781 _cell_angle_gamma 71.8358 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.439725380 0.717609870 0.459866930 N2 N 0.336827210 0.991476830 0.404752370 N3 N 0.023942440 0.888524450 0.274969700 N4 N 0.062447340 1.103996990 0.282780110 C1 C 0.451245830 0.855350420 0.459167840 C2 C 0.202918670 0.981513990 0.347678990 C3 C 0.176379990 0.848812020 0.341763240 C4 C 0.302887450 0.697197150 0.402402210 C5 C -0.040458780 1.040809540 0.241240130 O1 O 0.307623430 0.567746410 0.410207400 H1 H 0.534772340 0.617467980 0.505899490 H2 H 0.564776820 0.847250520 0.508174910 H3 H -0.160449820 1.112964890 0.186976230 H4 H 0.040630520 1.217968100 0.267953350 N5 N 0.439081420 0.353825610 0.961186870 N6 N 0.331292650 0.184840430 0.911147660 N7 N 0.033017580 0.574430050 0.768134100 N8 N 0.063395750 0.330673160 0.783709300 C6 C 0.445852400 0.210218370 0.965083750 C7 C 0.202780330 0.318876440 0.849272680 C8 C 0.181321280 0.471494920 0.838505040 C9 C 0.307670080 0.500082090 0.898854180 C10 C -0.033757770 0.487173960 0.736910780 O2 O 0.315780430 0.619956840 0.903259490 H5 H 0.532611770 0.360428950 1.008316130 H6 H 0.555330520 0.112620080 1.017662990 H7 H -0.151627480 0.528792960 0.680949200 H8 H 0.039236040 0.242117300 0.771067720 #END data_NPL2016_0K_GEBTUC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.8558 _cell_length_b 18.3343 _cell_length_c 8.5871 _cell_angle_alpha 90.0 _cell_angle_beta 106.7329 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.561289780 0.405586010 0.516603340 N1 N 0.150902730 0.467771530 0.312586460 N2 N -0.261478660 0.416223830 0.080695690 N3 N 0.241692060 0.267263770 0.313199220 N4 N -0.200643300 0.284011650 0.081230920 C1 C 0.323510990 0.402336520 0.389137430 C2 C -0.118927390 0.471969000 0.169690770 C3 C -0.110070400 0.352106140 0.145942130 C4 C 0.164998850 0.340508060 0.289785930 C5 C 0.019713900 0.235232720 0.187385760 H1 H 0.245243390 0.514633700 0.371882310 H2 H -0.395719910 0.272072090 -0.022039450 H3 H -0.216330690 0.526387970 0.130487410 H4 H 0.003113050 0.177244150 0.164851280 #END data_NPL2016_0K_GEDKEH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.2349 _cell_length_b 21.2013 _cell_length_c 16.1351 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256697600 0.615646910 0.794245100 C2 C 0.223857280 0.548013880 0.802667480 C3 C 0.301578890 0.503633870 0.836927770 C4 C 0.265208340 0.441508970 0.846895340 C5 C 0.151559660 0.423443390 0.821452710 C6 C 0.073310600 0.467607630 0.787529570 C7 C 0.109169860 0.529882860 0.779116920 C8 C 0.266443510 0.304883000 0.740124980 C9 C 0.160644750 0.306066480 0.795533830 C10 C 0.015878360 0.338798090 0.874597710 N1 N 0.095990050 0.257245370 0.816385720 N2 N 0.004525380 0.277977690 0.866952650 N3 N 0.113937610 0.359916200 0.831426320 O1 O 0.375151320 0.625465590 0.802372790 O2 O 0.187027920 0.657767580 0.781093280 H1 H 0.389610210 0.518126700 0.856199010 H2 H 0.323628200 0.407053570 0.875088070 H3 H -0.014365010 0.452682540 0.767733910 H4 H 0.049714440 0.565167690 0.753909780 H5 H 0.275245640 0.257300560 0.715500530 H6 H 0.348297770 0.316898970 0.773146130 H7 H 0.256705200 0.338039550 0.688684970 H8 H -0.040253890 0.369761560 0.910423980 H9 H 0.388203560 0.670583060 0.801538660 C11 C 0.238530940 0.480677050 0.560901340 C12 C 0.274974590 0.547883730 0.565984050 C13 C 0.192479380 0.597122510 0.568402120 C14 C 0.230752680 0.659288350 0.572931130 C15 C 0.352361980 0.672789710 0.574555780 C16 C 0.435304640 0.623592730 0.571186420 C17 C 0.396595060 0.561629410 0.567542240 C18 C 0.245966080 0.795199470 0.485822170 C19 C 0.349947420 0.790494970 0.542655480 C20 C 0.491862250 0.756175830 0.623138410 N4 N 0.416760780 0.838388470 0.563783810 N5 N 0.506212360 0.816691810 0.615420760 N6 N 0.394185780 0.735777080 0.578524810 O3 O 0.118866260 0.473175360 0.562105990 O4 O 0.306478150 0.436721610 0.556267170 H10 H 0.098335390 0.586551120 0.567526040 H11 H 0.166299130 0.696912020 0.577309010 H12 H 0.529502520 0.634209720 0.569910640 H13 H 0.459535180 0.523044440 0.564767460 H14 H 0.243161240 0.843472540 0.462860370 H15 H 0.161751100 0.785967450 0.517401990 H16 H 0.253110300 0.762512700 0.433698730 H17 H 0.545159990 0.724996740 0.660630930 H18 H 0.103314980 0.428401460 0.557761760 #END data_NPL2016_0K_GEDKEH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.5051 _cell_length_b 20.0038 _cell_length_c 11.1787 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341278740 0.452469540 0.770760090 C2 C 0.413967960 0.516518140 0.732050330 C3 C 0.498358530 0.557262520 0.810774750 C4 C 0.565548520 0.616267650 0.769995170 C5 C 0.546555460 0.635104210 0.650725110 C6 C 0.462285300 0.594675260 0.571658730 C7 C 0.396606000 0.535443980 0.612445300 C8 C 0.721373810 0.702177270 0.515904700 C9 C 0.583164780 0.760248260 0.643141730 C10 C 0.469888900 0.778908230 0.738906970 N1 N 0.752518160 0.764996460 0.496857200 N2 N 0.663878590 0.801880210 0.576972990 N3 N 0.615689040 0.695302270 0.608532910 O1 O 0.365340270 0.439414920 0.888212360 O2 O 0.272006270 0.414579290 0.705408150 H1 H 0.512388910 0.542124860 0.903001270 H2 H 0.633858890 0.647568030 0.829459970 H3 H 0.447801880 0.610347770 0.479606840 H4 H 0.330544410 0.503229020 0.553092390 H5 H 0.771267810 0.659983620 0.469401860 H6 H 0.517571530 0.769389470 0.828143730 H7 H 0.359745720 0.751194960 0.730556740 H8 H 0.445897370 0.832200500 0.731133480 H9 H 0.336395140 0.393310740 0.902247340 #END data_NPL2016_0K_GEMGAG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.933 _cell_length_b 7.2135 _cell_length_c 13.9961 _cell_angle_alpha 90.0 _cell_angle_beta 109.3269 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877195290 0.078164840 0.721217230 C2 C 0.925686060 0.162566380 0.805150190 C3 C 0.999469930 0.240604680 0.960877920 C4 C 0.942764320 0.349707350 0.804762540 C5 C 0.910727580 0.459115570 0.721175930 C6 C 0.860902750 0.376983610 0.633117900 C7 C 0.821538980 0.506691100 0.546964630 C8 C 0.735786670 0.499907040 0.518409210 C9 C 0.691648250 0.332575110 0.358611520 C10 C 0.690535050 0.141090740 0.314461580 C11 C 0.629124680 0.082420750 0.233623460 C12 C 0.628685260 -0.095249500 0.191303540 C13 C 0.689660780 -0.212124760 0.231955980 C14 C 0.750682040 -0.152522310 0.313383620 C15 C 0.752481410 0.022917080 0.354454680 C16 C 0.816839620 0.083925090 0.445019860 C17 C 0.798246570 0.074013500 0.543552600 C18 C 0.845582000 0.185832310 0.632910700 C19 C 0.642125560 0.254208330 0.493430850 C20 C 0.501071630 0.149645110 0.205316060 C21 C 0.566995600 -0.308132170 0.059703780 O1 O 0.963897420 0.087473400 0.898280950 O2 O 0.993218970 0.399106080 0.896570800 O3 O 0.570411970 0.202392650 0.192804050 O4 O 0.566715640 -0.138545870 0.110963530 O5 O 0.758714760 -0.050154710 0.556225200 N1 N 0.705217080 0.327148000 0.467906110 H1 H 0.797499770 -0.245703080 0.345222870 H2 H 0.864147140 -0.011104890 0.456453310 H3 H 0.837288460 0.220838790 0.434498140 H4 H 0.594004950 0.349886540 0.472682280 H5 H 0.721625560 0.510711450 0.587774510 H6 H 0.624960020 0.122239020 0.454751700 H7 H 0.639535720 0.405843430 0.318295400 H8 H 0.922926810 0.605972870 0.723506950 H9 H 0.462619490 0.264489520 0.175919080 H10 H 0.737164540 0.411841620 0.346287440 H11 H 0.659546750 0.226895960 0.574604450 H12 H 0.615068510 -0.316342090 0.032859170 H13 H 0.567766080 -0.427782990 0.108284690 H14 H 0.970726000 0.269519130 1.015589040 H15 H 0.690302080 -0.349294790 0.201139530 H16 H 1.058487440 0.208959940 0.998702400 H17 H 0.710765070 0.620965930 0.471347150 H18 H 0.508423850 0.129229650 0.285588090 H19 H 0.840136660 0.648188970 0.569987160 H20 H 0.836881420 0.479394300 0.479538560 H21 H 0.515403030 -0.309487550 -0.004753510 H22 H 0.862845640 -0.066952340 0.720599550 H23 H 0.478871930 0.023456380 0.163124830 #END data_NPL2016_0K_GEMGAG02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.5079 _cell_length_b 11.6349 _cell_length_c 14.6765 _cell_angle_alpha 90.0 _cell_angle_beta 107.5688 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.320317960 0.649894480 0.674101110 O2 O 0.178983970 0.505124940 0.661532420 O3 O 0.202410420 0.603402090 -0.046509130 O4 O 0.416134600 0.673272930 -0.064741450 O5 O 0.352985740 0.715723160 0.334736190 C1 C 0.322962550 0.638021500 0.505929570 C2 C 0.284137180 0.607709520 0.582189800 C3 C 0.198818670 0.520983900 0.574788470 C4 C 0.148272790 0.463122960 0.490415760 C5 C 0.186174020 0.491711990 0.410348220 C6 C 0.118008230 0.434762440 0.316753000 C7 C 0.053365690 0.522731320 0.239887290 C8 C 0.173087970 0.525429530 0.129139760 C9 C 0.294389750 0.564029020 0.120173920 C10 C 0.303766800 0.602046780 0.032706950 C11 C 0.417246910 0.636911780 0.023916890 C12 C 0.519967590 0.633207890 0.103607710 C13 C 0.509742090 0.594611750 0.190884900 C14 C 0.399057780 0.558755000 0.200283460 C15 C 0.388268340 0.522154550 0.295736650 C16 C 0.330382130 0.614667180 0.342593640 C17 C 0.275515810 0.577316850 0.419149280 C18 C 0.107069810 0.705761120 0.181218470 C19 C 0.235966660 0.602051970 0.718028000 C20 C 0.153541410 0.715286180 -0.075670150 C21 C 0.528866460 0.705572180 -0.077953750 N1 N 0.140471880 0.586563040 0.205357790 H1 H 0.388558030 0.705920240 0.510441550 H2 H 0.079419820 0.398011810 0.485335760 H3 H 0.049528060 0.377021920 0.329316180 H4 H 0.177632800 0.380748940 0.289303570 H5 H 0.004150110 0.583387430 0.271499410 H6 H -0.015007850 0.479120340 0.180915240 H7 H 0.178976670 0.433801690 0.146731110 H8 H 0.102043500 0.534450500 0.060232190 H9 H 0.607756950 0.660594150 0.098936200 H10 H 0.590187920 0.593217570 0.252778690 H11 H 0.479439670 0.508307200 0.345869390 H12 H 0.340280510 0.440641120 0.291341490 H13 H 0.018318190 0.714179110 0.125643480 H14 H 0.177613710 0.746783170 0.156965890 H15 H 0.103218460 0.751351020 0.245226390 H16 H 0.166220160 0.666226530 0.718418390 H17 H 0.284929780 0.573176560 0.789962340 H18 H 0.133508070 0.760223620 -0.016623060 H19 H 0.069430180 0.701963130 -0.133619110 H20 H 0.216952760 0.766370730 -0.101302240 H21 H 0.565574040 0.783620430 -0.037729210 H22 H 0.596125010 0.636303360 -0.057337100 H23 H 0.509079400 0.722767950 -0.154040070 #END data_NPL2016_0K_GICTIV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 5.5336 _cell_length_b 16.0658 _cell_length_c 5.457 _cell_angle_alpha 90.0 _cell_angle_beta 109.1752 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029903650 0.386487340 0.225866780 C2 C 0.235862700 0.439308610 0.587324090 C3 C 0.763324160 0.560203340 0.921836950 C4 C 0.967894080 0.613650050 1.282753160 N1 N 0.044625410 0.402097250 0.639480830 N2 N -0.085687910 0.369565950 0.408560990 N3 N 0.233698540 0.430908800 0.334858820 N4 N 0.415425990 0.481778490 0.789067860 N5 N -0.312894720 0.318987170 0.372772450 N6 N 0.585648820 0.516837150 0.720890780 N7 N 0.951929750 0.598721920 0.868534560 N8 N 0.766607220 0.568006490 1.174825650 N9 N 1.079634440 0.632487700 1.098324930 N10 N 1.310505490 0.681304170 1.135801320 O1 O -0.414738560 0.296808790 0.150787900 O2 O -0.369912080 0.306296170 0.562735480 O3 O 1.410677180 0.704136030 1.357378340 O4 O 1.371097200 0.692432280 0.947179150 H1 H -0.045283360 0.365087070 0.028155470 H2 H 1.042982520 0.635057180 1.480460950 #END data_NPL2016_0K_GICTIV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.9298 _cell_length_b 5.8027 _cell_length_c 12.3675 _cell_angle_alpha 90.0 _cell_angle_beta 103.3996 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807934700 0.203740480 0.715526620 C2 C 0.882229760 0.295349390 0.565501140 C3 C 1.115800310 0.704699910 0.434071160 C4 C 1.192550180 0.794411510 0.284469880 N1 N 0.791342540 0.095189310 0.539309710 N2 N 0.746075330 0.038361700 0.635136820 N3 N 0.894864170 0.368204300 0.673168890 N4 N 0.952597970 0.409218520 0.482988330 N5 N 0.638734800 -0.172663940 0.646041480 N6 N 1.043016330 0.592510960 0.516165580 N7 N 1.206661390 0.904910850 0.460162620 N8 N 1.104323920 0.630879850 0.326661780 N9 N 1.254660050 0.959787850 0.364825840 N10 N 1.358313260 1.173110000 0.353125310 O1 O 0.612763990 -0.201869040 0.738482460 O2 O 0.591211990 -0.288536840 0.564200690 O3 O 1.384931450 1.201550120 0.260770780 O4 O 1.402900640 1.291152790 0.434377590 H1 H 0.784282220 0.189817390 0.798349710 H2 H 1.217393880 0.807387550 0.201868560 #END data_NPL2016_0K_GIMBUZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1785 _cell_length_b 12.5131 _cell_length_c 19.8022 _cell_angle_alpha 90.0 _cell_angle_beta 121.495 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.030054760 0.719234490 0.117867970 O2 O -0.155493950 0.752768400 -0.284106170 O3 O -0.221113780 0.414279000 -0.154042430 N1 N -0.045988510 0.660900450 -0.030220420 N2 N -0.116562890 0.618570520 -0.170090730 C1 C 0.064547330 0.802056840 0.099044560 C2 C 0.119064710 0.876276930 0.158020990 C3 C 0.155157770 0.963464180 0.140456250 C4 C 0.138095890 0.979372280 0.063896050 C5 C 0.084494490 0.906238520 0.005320640 C6 C 0.047217580 0.816900890 0.021317060 C7 C -0.009636860 0.742705530 -0.041980860 C8 C -0.106932390 0.590406430 -0.094698230 C9 C -0.106668650 0.545653610 -0.210494140 C10 C -0.120995860 0.566680520 -0.288209080 C11 C -0.111672210 0.483739410 -0.331266490 C12 C -0.124708290 0.501524610 -0.405445800 C13 C -0.147442580 0.604472290 -0.437765660 C14 C -0.157409950 0.687889960 -0.396837470 C15 C -0.144530150 0.670551740 -0.321812950 C16 C -0.201429910 0.591432420 -0.105730690 C17 C -0.236764400 0.681610420 -0.089963620 C18 C -0.325183940 0.682413000 -0.104242690 C19 C -0.379428100 0.591671950 -0.135037320 C20 C -0.345529300 0.500918500 -0.151644010 C21 C -0.257097210 0.501014210 -0.137466700 H1 H -0.006229720 0.676450020 0.068676580 H2 H -0.146870000 0.722890610 -0.233981220 H3 H -0.265604940 0.357678440 -0.174500130 H4 H 0.131630850 0.863492220 0.216993130 H5 H 0.197118360 1.020127120 0.186900330 H6 H 0.166413930 1.047902340 0.050751130 H7 H 0.070342700 0.916935480 -0.054458260 H8 H -0.021205930 0.760756260 -0.100520330 H9 H -0.078863020 0.509500070 -0.077097520 H10 H -0.089396970 0.463516080 -0.188433740 H11 H -0.093793700 0.404643710 -0.304984830 H12 H -0.117326150 0.436892070 -0.438031450 H13 H -0.157699290 0.619463170 -0.495799350 H14 H -0.175316170 0.767662180 -0.421488750 H15 H -0.193613560 0.751315670 -0.065085830 H16 H -0.351291070 0.753172840 -0.091219540 H17 H -0.448290260 0.591022450 -0.146265110 H18 H -0.387746560 0.430041960 -0.175914820 #END data_NPL2016_0K_GIMBUZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.6249 _cell_length_b 11.0811 _cell_length_c 12.4307 _cell_angle_alpha 63.5067 _cell_angle_beta 75.2432 _cell_angle_gamma 82.7075 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.866722090 0.171096990 0.721426870 O2 O 0.823019360 0.487328630 0.127815360 O3 O 1.462051460 0.451417000 0.234611590 N1 N 0.967461220 0.333354180 0.487588790 N2 N 1.043368660 0.463351830 0.266051420 C1 C 0.695870280 0.203670860 0.707454840 C2 C 0.552962620 0.145362190 0.809625720 C3 C 0.374725980 0.177497750 0.798539370 C4 C 0.333645400 0.267849150 0.685698960 C5 C 0.474160820 0.324866820 0.583961880 C6 C 0.656072160 0.294045570 0.592168220 C7 C 0.799737990 0.354592670 0.483010500 C8 C 1.111518990 0.391102370 0.378270560 C9 C 1.101301320 0.581684560 0.189037800 C10 C 1.027604140 0.662180230 0.080947100 C11 C 1.089699570 0.793618670 0.001952480 C12 C 1.019209900 0.873885780 -0.100332270 C13 C 0.883410120 0.822363780 -0.124987730 C14 C 0.819185480 0.693068420 -0.048703920 C15 C 0.889453170 0.611387890 0.055123910 C16 C 1.245008870 0.281431850 0.365125980 C17 C 1.199608750 0.145690400 0.424281550 C18 C 1.322553440 0.047244730 0.409025780 C19 C 1.494487880 0.084699480 0.333663080 C20 C 1.543087940 0.219721260 0.274426500 C21 C 1.419206910 0.317491130 0.290244220 H1 H 0.947251520 0.223164060 0.639788770 H2 H 0.892820150 0.444955110 0.193796370 H3 H 1.585676990 0.461897410 0.188119580 H4 H 0.586053390 0.075776450 0.896579470 H5 H 0.265834820 0.131674020 0.878788040 H6 H 0.193959120 0.292412110 0.678118760 H7 H 0.445608490 0.394370310 0.495304330 H8 H 0.757988090 0.417888200 0.396584590 H9 H 1.184219080 0.460521870 0.392345390 H10 H 1.205250580 0.628283810 0.204206510 H11 H 1.194922440 0.831558560 0.022883990 H12 H 1.068119550 0.975115830 -0.160417650 H13 H 0.827164640 0.884244730 -0.204888070 H14 H 0.713974280 0.652435870 -0.066896970 H15 H 1.066487170 0.117355310 0.484173380 H16 H 1.284298030 -0.057729040 0.456052150 H17 H 1.591702980 0.009267370 0.320941430 H18 H 1.677459770 0.249507990 0.215949360 #END data_NPL2016_0K_GINCAI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1655 _cell_length_b 13.9326 _cell_length_c 7.419 _cell_angle_alpha 90.0 _cell_angle_beta 93.1637 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304907030 0.436727610 0.621791240 C2 C 0.213854670 0.345413820 0.683859780 C3 C 0.035958040 0.350024100 0.770641740 C4 C -0.051916080 0.263432730 0.822320750 C5 C -0.223854930 0.266806090 0.902333910 C6 C -0.308940250 0.354464520 0.932147980 C7 C -0.224604930 0.440904930 0.882354230 C8 C -0.055596350 0.437375610 0.802979890 O1 O 0.291589820 0.267710530 0.657793510 O2 O 0.025341710 0.177522520 0.798263020 O3 O -0.475709850 0.361436720 1.009139940 H1 H 0.433185070 0.417741340 0.558349330 H2 H 0.337652200 0.484793230 0.735642730 H3 H 0.212050830 0.475312990 0.525020690 H4 H -0.287347450 0.199629700 0.940152490 H5 H -0.294435690 0.508024180 0.907374000 H6 H 0.008760650 0.504055330 0.764537270 H7 H 0.143457220 0.189974210 0.738514450 H8 H -0.518586050 0.298384630 1.040476650 #END data_NPL2016_0K_GINCAI02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.944 _cell_length_b 13.3152 _cell_length_c 23.9322 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317097420 0.403677720 0.209473150 C2 C 0.310607610 0.462416560 0.257297150 C3 C 0.349504860 0.419730070 0.309339550 C4 C 0.395574230 0.315597190 0.313538200 C5 C 0.399968920 0.258680770 0.264049320 C6 C 0.362221440 0.300804090 0.212578930 C7 C 0.431769490 0.271300090 0.368427190 C8 C 0.470379170 0.159801220 0.373553950 O1 O 0.278370650 0.449431280 0.160047660 O2 O 0.342573410 0.479202740 0.354197020 O3 O 0.428911730 0.323026250 0.411345690 H1 H 0.275788240 0.541427060 0.254564070 H2 H 0.434076080 0.179463350 0.266212650 H3 H 0.367004460 0.255592200 0.174904770 H4 H 0.498651630 0.142673380 0.417249760 H5 H 0.594246350 0.137355900 0.348303800 H6 H 0.346075530 0.116479850 0.359233060 H7 H 0.284191990 0.400419700 0.130504600 H8 H 0.373204620 0.435804280 0.386630530 C9 C 0.467851930 0.281780610 0.564786540 C10 C 0.466389420 0.320560200 0.618573690 C11 C 0.429042210 0.257728310 0.663967350 C12 C 0.392484860 0.153490070 0.655199590 C13 C 0.395001750 0.117281040 0.599997200 C14 C 0.431207870 0.179318090 0.555090020 C15 C 0.357564960 0.088073250 0.703180150 C16 C 0.330814180 -0.023699390 0.694634350 O4 O 0.505391330 0.346523920 0.522392240 O5 O 0.426830330 0.298549690 0.714926500 O6 O 0.352100290 0.122027020 0.751261850 H9 H 0.493513050 0.399523080 0.625640210 H10 H 0.367386990 0.038476870 0.592332090 H11 H 0.432704170 0.149822210 0.512850640 H12 H 0.326184200 -0.059626240 0.735454160 H13 H 0.448373780 -0.055655910 0.670079080 H14 H 0.196303980 -0.038907450 0.672398780 H15 H 0.490277980 0.312970870 0.487028560 H16 H 0.398756400 0.242612430 0.741006570 C17 C 0.297168470 0.117534950 0.895696440 C18 C 0.294036800 0.087985310 0.951266060 C19 C 0.288335870 0.160087430 0.993546290 C20 C 0.285636240 0.264318180 0.979772660 C21 C 0.289502800 0.291030350 0.922927730 C22 C 0.294933970 0.219892930 0.881100250 C23 C 0.283191540 0.339129540 1.024462890 C24 C 0.284508210 0.449892820 1.010243250 O7 O 0.302450060 0.044006600 0.856470450 O8 O 0.283698600 0.128211270 1.046413870 O9 O 0.281827750 0.313861780 1.074195630 H17 H 0.295820660 0.009160320 0.962142190 H18 H 0.288318910 0.369659050 0.911467610 H19 H 0.297427490 0.242137740 0.837509090 H20 H 0.270719980 0.492388580 1.048876330 H21 H 0.166119210 0.469330130 0.982184910 H22 H 0.419086560 0.470433080 0.989448380 H23 H 0.308701360 0.073673450 0.819822640 H24 H 0.284238830 0.189493310 1.069901010 #END data_NPL2016_0K_GOFVAZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.5919 _cell_length_b 6.8189 _cell_length_c 19.0721 _cell_angle_alpha 90.0 _cell_angle_beta 111.8741 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.188990750 0.185912270 0.551806640 N1 N 0.093640260 0.261306130 0.598598910 N2 N -0.014455710 0.223433700 0.448914840 C1 C 0.246918640 0.209325530 0.623340270 C2 C 0.254353760 0.076571480 0.680885510 C3 C 0.315841930 0.097769030 0.749773300 C4 C 0.369006080 0.249975560 0.760716750 C5 C 0.360642390 0.381480430 0.702363890 C6 C 0.299202660 0.361686940 0.633176740 C7 C 0.113795450 0.216381230 0.542374440 C8 C 0.059621240 0.197492810 0.466244790 C9 C -0.038360050 0.270118060 0.506645800 C10 C -0.117953530 0.299588880 0.491203540 C11 C -0.142426010 0.346981920 0.548845150 C12 C -0.088233350 0.366583820 0.623602410 C13 C -0.010293740 0.338572060 0.640177900 C14 C 0.016235700 0.289529110 0.582041260 H1 H 0.212460800 -0.040275900 0.671630220 H2 H 0.322178810 -0.004939410 0.795047590 H3 H 0.416807550 0.265580560 0.814487680 H4 H 0.401843860 0.499867100 0.710484350 H5 H 0.291487900 0.461734580 0.586852690 H6 H 0.080603740 0.160530900 0.421850830 H7 H -0.157936450 0.283703740 0.433284400 H8 H -0.203492950 0.369686770 0.537110750 H9 H -0.108463620 0.404176780 0.668347550 H10 H 0.032256430 0.352925550 0.697048150 #END data_NPL2016_0K_GOFVAZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.0382 _cell_length_b 6.7232 _cell_length_c 20.3774 _cell_angle_alpha 90.0 _cell_angle_beta 92.5795 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.353047830 0.228457780 0.665408470 N1 N 0.581324960 0.264210650 0.600904850 N2 N 0.358291020 0.223170640 0.490577540 C1 C 0.454213510 0.263996950 0.721815250 C2 C 0.445775030 0.448877820 0.751664610 C3 C 0.538844890 0.482877460 0.809904260 C4 C 0.639091900 0.332931910 0.837407890 C5 C 0.645999780 0.148094700 0.806670320 C6 C 0.553338870 0.112690280 0.748520170 C7 C 0.422558020 0.237271370 0.605976580 C8 C 0.308182060 0.216969810 0.550486940 C9 C 0.525145900 0.250356290 0.482919430 C10 C 0.586480140 0.258049390 0.419142700 C11 C 0.753885890 0.285573800 0.411010580 C12 C 0.865147270 0.306412960 0.466244770 C13 C 0.808531560 0.299583280 0.528960990 C14 C 0.637371040 0.271261100 0.538586660 H1 H 0.366791760 0.563001160 0.729369780 H2 H 0.532838760 0.626699730 0.833674750 H3 H 0.711346770 0.359731790 0.882711820 H4 H 0.723819580 0.031044810 0.827945380 H5 H 0.557364580 -0.029602390 0.723808860 H6 H 0.176666210 0.195857510 0.558358480 H7 H 0.497865530 0.241690000 0.377875070 H8 H 0.801207070 0.291490850 0.362099400 H9 H 0.996652890 0.328075200 0.458983230 H10 H 0.891481310 0.315287930 0.572006860 #END data_NPL2016_0K_GOLLUO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.3154 _cell_length_b 6.6468 _cell_length_c 17.7965 _cell_angle_alpha 90.0 _cell_angle_beta 100.4126 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740601910 0.042807400 0.373658510 C2 C 0.716706720 0.026112850 0.450392620 C3 C 0.713504690 0.184667160 0.496328880 C4 C 0.733034570 0.392769280 0.474717940 C5 C 0.774508240 0.423810680 0.404687970 C6 C 0.876259900 0.481407310 0.426613730 C7 C 0.923784860 0.305197490 0.470453680 C8 C 0.925192670 0.154228550 0.421043980 C9 C 0.876943870 0.225698440 0.343444480 C10 C 0.775485640 0.241919340 0.350053380 C11 C 0.903001830 0.450477300 0.347817670 O1 O 0.733393130 -0.101818430 0.331109770 O2 O 0.717921890 0.534234280 0.513820670 H1 H 0.699404790 -0.124305460 0.466339170 H2 H 0.693178050 0.169722190 0.551397860 H3 H 0.740020810 0.551603900 0.374154170 H4 H 0.886484180 0.628636660 0.453372320 H5 H 0.945730560 0.301286330 0.531728790 H6 H 0.947903610 0.001851680 0.433875870 H7 H 0.887176850 0.139396640 0.293894070 H8 H 0.737099650 0.275823000 0.293559410 H9 H 0.864649000 0.542256300 0.302557190 H10 H 0.973883430 0.472629360 0.349459560 C12 C 0.646377820 0.314061930 0.714132830 C13 C 0.636979810 0.298685980 0.795268760 C14 C 0.625970130 0.458732490 0.838407630 C15 C 0.617919890 0.667127060 0.808667190 C16 C 0.618404500 0.701874480 0.724670910 C17 C 0.526498490 0.789091210 0.682325520 C18 C 0.456703720 0.633651930 0.692272110 C19 C 0.468493320 0.474044380 0.649493490 C20 C 0.546701590 0.519239760 0.610451920 C21 C 0.632590290 0.516561020 0.674924910 C22 C 0.535818060 0.748467340 0.598763670 O3 O 0.665581940 0.166344270 0.680179630 O4 O 0.609580810 0.806834970 0.850965390 H11 H 0.642760210 0.147459320 0.818618250 H12 H 0.621883350 0.443743520 0.898393400 H13 H 0.669515240 0.815153110 0.722177070 H14 H 0.514875470 0.942446870 0.699247280 H15 H 0.411371610 0.647101940 0.732093980 H16 H 0.434914230 0.330432660 0.647492740 H17 H 0.553517700 0.426289350 0.561591870 H18 H 0.690334200 0.539468510 0.647762070 H19 H 0.475867820 0.787448160 0.558284500 H20 H 0.593527240 0.821334820 0.582306030 #END data_NPL2016_0K_GOLLUO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.6584 _cell_length_b 12.7376 _cell_length_c 12.0145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.196051220 0.574760110 0.232328680 O2 O 0.181308100 0.225850700 -0.019421720 C1 C 0.144994120 0.393653080 0.234405240 C2 C 0.199167970 0.490817760 0.184179210 C3 C 0.256861690 0.481856880 0.074850920 C4 C 0.253040830 0.394945870 0.012076290 C5 C 0.191078510 0.298545270 0.045537380 C6 C 0.139086060 0.293173390 0.160940430 C7 C 0.006556990 0.269038840 0.156619750 C8 C -0.049031650 0.359291580 0.093763420 C9 C -0.043929640 0.444302750 0.158835840 C10 C 0.015526010 0.412482710 0.266421740 C11 C -0.026102090 0.297853600 0.277339990 H1 H 0.193505440 0.377599800 0.310489200 H2 H 0.300008210 0.552562250 0.046814200 H3 H 0.293094030 0.391549550 -0.069375870 H4 H 0.181829640 0.227734830 0.202794180 H5 H -0.012229670 0.190305660 0.126961990 H6 H -0.078024710 0.355147220 0.008357040 H7 H -0.068061620 0.523812410 0.137640690 H8 H 0.004935480 0.464677350 0.337197010 H9 H -0.118228210 0.292923080 0.292221880 H10 H 0.020304440 0.252553370 0.340172730 #END data_NPL2016_0K_GUMXAO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2766 _cell_length_b 8.1082 _cell_length_c 14.4812 _cell_angle_alpha 90.0 _cell_angle_beta 98.8254 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.768724650 0.596886040 0.293884620 C1 C 0.799292030 0.641562400 0.413698100 C2 C 0.729352350 0.671266250 0.469241140 C3 C 0.759053860 0.704726790 0.563995720 C4 C 0.854431470 0.709309220 0.601948910 C5 C 0.922721330 0.679926260 0.544819540 C6 C 0.895229480 0.646113290 0.450465350 C7 C 0.623835450 0.658794650 0.432873300 C8 C 0.572412090 0.807270500 0.466554970 O1 O 0.582980280 0.510434190 0.457561150 O2 O 0.600217590 0.949390470 0.430940750 O3 O 0.515556500 0.799267900 0.519711060 H1 H 0.705860080 0.728792310 0.608396930 H2 H 0.875363040 0.736056690 0.675496540 H3 H 0.997420020 0.683413850 0.573344660 H4 H 0.947399950 0.622951780 0.405166250 H5 H 0.612683070 0.662601060 0.356789260 H6 H 0.585398710 0.508250030 0.524427870 H7 H 0.561031410 1.037589850 0.449008620 Cl2 Cl 0.869136200 0.041866060 0.337344960 C9 C 0.834586300 0.161132610 0.236145770 C10 C 0.739334900 0.176337200 0.197379210 C11 C 0.716689180 0.273045230 0.117093670 C12 C 0.786799490 0.351641110 0.076835210 C13 C 0.881504950 0.334652600 0.116717990 C14 C 0.905636050 0.239229800 0.196537170 C15 C 0.659098960 0.093496480 0.236946210 C16 C 0.606344460 0.223129350 0.286553250 O4 O 0.597901470 0.022196210 0.161501500 O5 O 0.656328190 0.261630470 0.370476720 O6 O 0.530560040 0.281475130 0.256197230 H8 H 0.642796920 0.283407080 0.086635800 H9 H 0.767688040 0.425750410 0.014565110 H10 H 0.936845220 0.395319010 0.085883820 H11 H 0.978830500 0.224454460 0.228272280 H12 H 0.688012390 0.001880800 0.288964060 H13 H 0.552217770 -0.043917420 0.187203450 H14 H 0.621948420 0.344307680 0.399990890 #END data_NPL2016_0K_GUMXAO02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.1852 _cell_length_b 9.7242 _cell_length_c 11.0059 _cell_angle_alpha 66.2552 _cell_angle_beta 77.6088 _cell_angle_gamma 88.0735 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.360292810 0.611565790 0.210805390 O1 O 0.444521940 0.196818710 0.327654260 O2 O 0.189572370 0.006944320 0.453282010 O3 O 0.044611130 0.204671180 0.420010130 C1 C 0.291200890 0.352209520 0.186037640 C2 C 0.317558670 0.508195330 0.121809210 C3 C 0.304306610 0.261565230 0.331296980 C4 C 0.176559500 0.140365290 0.408085530 C5 C 0.261537250 0.277024920 0.108471740 C6 C 0.311545890 0.587764830 -0.013923170 C7 C 0.255708860 0.354489910 -0.027298130 C8 C 0.280313120 0.510414260 -0.088420410 H1 H 0.275745830 0.572336320 -0.194166710 H2 H 0.293643000 0.336810020 0.384127820 H3 H 0.244247800 0.155467380 0.156319740 H4 H 0.474000380 0.180932530 0.410831880 H5 H 0.331740700 0.708780770 -0.060088160 H6 H 0.232379230 0.293575450 -0.085150240 H7 H -0.034967400 0.126494120 0.465578040 Cl2 Cl 0.953786740 0.021631900 0.211659330 O4 O 0.489652670 -0.129835600 0.416082090 O5 O 0.428380860 -0.058758990 0.168462910 O6 O 0.666643550 0.022696360 0.060627340 C9 C 0.723110150 -0.196194800 0.320515690 C10 C 0.877382360 -0.164904840 0.282461210 C11 C 0.610884660 -0.075686320 0.302633090 C12 C 0.555824100 -0.038811360 0.171543070 C13 C 0.669948110 -0.346758730 0.376835450 C14 C 0.976307560 -0.279365380 0.299797100 C15 C 0.767376560 -0.462112000 0.394557400 C16 C 0.920934120 -0.428286560 0.355852290 H8 H 0.998026230 -0.517350880 0.369405070 H9 H 0.665109150 0.028019040 0.292941940 H10 H 0.550311280 -0.370775480 0.407933940 H11 H 0.410749180 -0.061905430 0.396744820 H12 H 1.095225580 -0.251024190 0.269699300 H13 H 0.723618410 -0.577996670 0.438641870 H14 H 0.629715470 0.039220340 -0.019894440 #END data_NPL2016_0K_GUQRIU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.3013 _cell_length_b 8.3603 _cell_length_c 11.1001 _cell_angle_alpha 96.449 _cell_angle_beta 104.4501 _cell_angle_gamma 106.3416 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438007420 0.670642190 0.303601020 C2 C 0.401781890 0.621699070 0.427476600 C3 C 0.632757490 0.680278550 0.531027120 C4 C 0.277050150 0.430985360 0.404066870 C5 C 0.496365860 0.742442210 0.070555910 C6 C 0.059802400 0.365025010 0.312147380 C7 C 0.639220490 0.665941260 0.143594880 C8 C 0.327080500 0.784893040 0.115481830 C9 C 0.297279220 0.748096440 0.230201130 C10 C 0.608017940 0.630605610 0.258725920 C11 C -0.062363660 0.193090050 0.284567090 C12 C 0.031809520 0.082452600 0.348415400 C13 C 0.760515260 0.853963370 0.557417670 C14 C 0.710820330 0.778017340 -0.079530340 C15 C 0.562188240 0.330266310 0.697127030 C16 C 0.598522570 0.380099390 0.573495870 C17 C 0.368517470 0.321219480 0.469407190 C18 C 0.722386650 0.571011130 0.597940230 C19 C 0.501188690 0.254980030 0.928907100 C20 C 0.939431020 0.636808310 0.690053250 C21 C 0.362453800 0.335852070 0.857741420 C22 C 0.667465560 0.209859820 0.882673720 C23 C 0.698493050 0.248225390 0.768495030 C24 C 0.394850670 0.372780630 0.743187140 C25 C 1.064221790 0.808088020 0.715560880 C26 C 0.973428220 0.918044150 0.648965570 C27 C 0.244608760 0.146665170 0.440061730 C28 C 0.286071860 0.219107550 1.078670260 O1 O 0.255011750 0.711852390 0.461361490 O2 O 0.511405290 0.782582780 -0.043504330 O3 O 0.747061840 0.291543780 0.539791350 O4 O 0.484671590 0.213032060 1.042311240 H1 H 0.774157720 0.634049520 0.112303160 H2 H 0.166658200 0.781828900 0.264788690 H3 H -0.229747780 0.144473910 0.213187180 H4 H -0.010918170 0.451259960 0.262372660 H5 H 0.688424120 0.937161810 0.504442830 H6 H -0.061733650 -0.052650450 0.326845410 H7 H 0.868762140 0.866634470 -0.010792260 H8 H 0.220220330 0.846397190 0.058528040 H9 H 0.228828270 0.690177070 0.540613120 H10 H 0.720536430 0.572073210 0.314979440 H11 H 0.689574050 0.817541500 -0.170785380 H12 H 0.724841970 0.649883960 -0.090852660 H13 H 0.229842950 0.369916940 0.890081580 H14 H 0.826877860 0.212551880 0.732905350 H15 H 1.231461320 0.856640020 0.787069170 H16 H 1.008282670 0.550839710 0.741182910 H17 H 0.319090540 0.063069120 0.491258080 H18 H 1.069664740 1.052509990 0.668355540 H19 H 0.127137920 0.133255510 1.008985510 H20 H 0.771056640 0.145010000 0.938160090 H21 H 0.775143450 0.315052360 0.461278020 H22 H 0.285602110 0.434755620 0.688361000 H23 H 0.305132970 0.176866800 1.168901510 H24 H 0.275663110 0.348192890 1.092123210 #END data_NPL2016_0K_GUQRIU04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.5131 _cell_length_b 10.9033 _cell_length_c 15.796 _cell_angle_alpha 94.0299 _cell_angle_beta 92.6745 _cell_angle_gamma 105.6318 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.520945410 0.915557970 0.393308610 O2 O 0.981371070 2.087237500 0.108778570 O3 O 0.363982530 1.436025390 0.307888620 O4 O 1.138004330 1.564534030 0.190197560 C1 C 0.429548460 1.318416540 0.142248130 C2 C 0.439305080 1.308834510 0.054830850 C3 C 0.609992680 1.389219060 0.017686070 C4 C 0.766359700 1.478370250 0.068772740 C5 C 1.076639750 1.679759820 0.356739650 C6 C 1.066576170 1.689640510 0.444141920 C7 C 0.892876560 1.611732690 0.481131110 C8 C 0.734529110 1.524086340 0.429955510 C9 C 0.565856430 1.412059930 0.290325260 C10 C 0.937317180 1.589040170 0.208434320 C11 C 0.587745320 1.408455630 0.194564780 C12 C 0.756645070 1.489251180 0.157519640 C13 C 0.915462340 1.592075500 0.304261220 C14 C 0.744769990 1.512762970 0.341256950 C15 C 0.555532230 1.279937000 0.319738530 C16 C 0.366843470 1.200240380 0.345346570 C17 C 0.360543210 1.079512550 0.369780890 C18 C 0.543060920 1.035551720 0.368624420 C19 C 0.733082100 1.114751470 0.343435630 C20 C 0.736957900 1.235608510 0.319292200 C21 C 0.708253620 0.874190850 0.405191210 C22 C 0.947077070 1.721550860 0.179795530 C23 C 1.135906510 1.801921090 0.154809550 C24 C 1.142133050 1.923034230 0.131132520 C25 C 0.959449550 1.966789640 0.132612130 C26 C 0.769282640 1.886919290 0.157170890 C27 C 0.765440270 1.765659950 0.180500120 C28 C 0.793239530 2.127017720 0.094552260 H1 H 0.379062700 1.524855050 0.300564920 H2 H 1.121897110 1.475224440 0.196098720 H3 H 0.298755000 1.256118460 0.171606380 H4 H 0.315558790 1.238790920 0.015436930 H5 H 0.619675150 1.382066980 -0.050716090 H6 H 0.899089300 1.541656060 0.040994200 H7 H 1.209600010 1.740327250 0.327492680 H8 H 1.192459010 1.758001420 0.483648240 H9 H 0.882821600 1.619271360 0.549508500 H10 H 0.600245360 1.462012870 0.457635840 H11 H 0.225428290 1.234050270 0.346707960 H12 H 0.215203010 1.017258130 0.390125830 H13 H 0.877298710 1.083718000 0.342442660 H14 H 0.885444310 1.296639250 0.300367260 H15 H 0.782229820 0.864320320 0.345095800 H16 H 0.656774760 0.780893680 0.429984720 H17 H 0.825389620 0.939865860 0.451035800 H18 H 1.277452890 1.768247520 0.153211010 H19 H 1.287534500 1.985760350 0.111191720 H20 H 0.624922590 1.917794490 0.158324030 H21 H 0.616857330 1.704170500 0.198983030 H22 H 0.679944800 2.060720550 0.047738110 H23 H 0.844811090 2.220507760 0.070032620 H24 H 0.714547560 2.135978160 0.153605620 #END data_NPL2016_0K_HACTPH11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.043 _cell_length_b 10.3456 _cell_length_c 22.4198 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.997524280 0.809783880 0.229131100 O2 O 0.162997890 0.830228420 0.400568440 C1 C 0.670529680 0.878483740 0.277190590 C2 C 0.498773560 0.968758350 0.282685640 C3 C 0.330734430 0.951726340 0.324037220 C4 C 0.331540650 0.842724880 0.360797540 C5 C 0.501767770 0.751632930 0.355882610 C6 C 0.668712260 0.769831680 0.314436670 C7 C 0.854474400 0.892053020 0.233303730 C8 C 0.859944790 1.011319020 0.193879630 H1 H 0.190961260 0.756360160 0.425606790 H2 H 0.495381830 1.053741940 0.254523070 H3 H 0.197752320 1.021123920 0.328628910 H4 H 0.502043030 0.666876490 0.384456010 H5 H 0.801626440 0.700380530 0.309839430 H6 H 1.009627410 1.008330180 0.166926390 H7 H 0.858545180 1.099710430 0.220597930 H8 H 0.715133300 1.014052540 0.164617810 O3 O 0.217711620 0.617859740 0.475050040 O4 O 0.142163880 0.146602960 0.654667590 C9 C 0.072299670 0.447303250 0.532885780 C10 C -0.091173350 0.352361710 0.539652470 C11 C -0.066121850 0.252622060 0.580401440 C12 C 0.125245490 0.246089760 0.615193790 C13 C 0.290457620 0.339847910 0.608813360 C14 C 0.264148360 0.438470380 0.567661890 C15 C 0.056617910 0.553150450 0.487952670 C16 C -0.167121140 0.581553620 0.459958220 H9 H 0.262277100 0.164115650 0.681721080 H10 H -0.240234910 0.355895710 0.512891390 H11 H -0.191679890 0.178976240 0.585978400 H12 H 0.439468860 0.334285870 0.635753800 H13 H 0.391635040 0.510727070 0.561390340 H14 H -0.162734690 0.678696240 0.441326550 H15 H -0.301530420 0.574151710 0.492313100 H16 H -0.200892680 0.512755710 0.423979450 #END data_NPL2016_0K_HACTPH12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4602 _cell_length_b 8.5043 _cell_length_c 11.1384 _cell_angle_alpha 90.0 _cell_angle_beta 94.1204 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210408050 0.174964450 0.958110650 C2 C 0.374314460 -0.161404720 1.157494260 C3 C 0.327207570 -0.292483110 1.086074550 C4 C 0.202895130 -0.121377740 0.928876960 C5 C 0.335536940 -0.012188530 1.113945960 C6 C 0.249790720 0.010799620 0.998950640 C7 C 0.241066920 -0.272045150 0.971615080 C8 C 0.130185100 0.201206110 0.830492590 O1 O 0.368390300 -0.436718660 1.132979040 O2 O 0.244136790 0.286104100 1.024701680 H1 H 0.204256120 -0.373790830 0.916352670 H2 H 0.226211580 0.166265870 0.765647720 H3 H 0.100087290 0.325777780 0.819126530 H4 H 0.136353230 -0.107962090 0.839859810 H5 H 0.007603220 0.132587210 0.811424480 H6 H 0.440455760 -0.180027900 1.246084550 H7 H 0.370195990 0.090813470 1.167823990 H8 H 0.319916830 -0.516552410 1.078570060 #END data_NPL2016_0K_HADNOP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 -x,1/2+y,+z 4 +x,1/2-y,1/2+z _cell_length_a 17.7403 _cell_length_b 9.7812 _cell_length_c 8.9295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.987820940 0.532992130 0.616533170 S2 S 0.751440770 0.310455810 0.766052090 S3 S 0.513503140 0.645196890 0.578533060 S4 S 0.745608820 0.880451850 0.733450390 C1 C 0.929279110 0.398962230 0.700581130 C2 C 0.882863600 0.317074490 0.588089400 C3 C 0.826416530 0.220730070 0.663402650 C4 C 0.693515640 0.367375340 0.607647490 C5 C 0.635762870 0.473164780 0.659495220 C6 C 0.588031500 0.523771310 0.528293130 C7 C 0.569781240 0.784363810 0.657933540 C8 C 0.617900200 0.861346570 0.544048300 C9 C 0.672527480 0.961945940 0.617998290 C10 C 0.806108200 0.807302180 0.587202220 C11 C 0.862807650 0.708813880 0.657851370 C12 C 0.915006010 0.646241090 0.540169880 H1 H 0.893007740 0.444248410 0.785693990 H2 H 0.969410420 0.332607610 0.758330030 H3 H 0.852419150 0.386151720 0.513326540 H4 H 0.920825470 0.257513180 0.516736730 H5 H 0.800065870 0.152716270 0.581757610 H6 H 0.854264390 0.156428560 0.746761370 H7 H 0.665591190 0.278504590 0.558337320 H8 H 0.730442760 0.412340350 0.522980660 H9 H 0.598976460 0.429365540 0.745198970 H10 H 0.665652370 0.558696270 0.711198510 H11 H 0.623672610 0.568670880 0.441363840 H12 H 0.557692660 0.438780180 0.476551360 H13 H 0.604656150 0.744325210 0.748253380 H14 H 0.528434150 0.852976780 0.708732650 H15 H 0.581134560 0.916972960 0.466727080 H16 H 0.649836320 0.789045170 0.475581640 H17 H 0.700263160 1.026067780 0.534370980 H18 H 0.642684420 1.030118130 0.694707760 H19 H 0.834991520 0.890572980 0.529147760 H20 H 0.770885800 0.752982200 0.506362550 H21 H 0.831907110 0.628146150 0.716259260 H22 H 0.896700360 0.762059330 0.741832300 H23 H 0.882766890 0.591665880 0.454733720 H24 H 0.946892820 0.726050410 0.482544660 #END data_NPL2016_0K_HADNOP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.7193 _cell_length_b 7.6747 _cell_length_c 17.7039 _cell_angle_alpha 90.0 _cell_angle_beta 97.3884 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.717930680 0.136479680 0.004456170 S2 S 1.195581790 0.006971370 0.246900300 S3 S 0.758183760 0.237164420 0.492297460 S4 S 0.665072740 0.574568260 0.255141860 C1 C 0.975470300 0.044471660 0.063247700 C2 C 0.920422950 -0.110122500 0.112290590 C3 C 1.128456240 -0.157733210 0.171970590 C4 C 0.957818760 -0.035444270 0.304826970 C5 C 0.954618250 0.108109090 0.364564960 C6 C 0.770088660 0.072408180 0.417881710 C7 C 0.697279690 0.436150070 0.436057590 C8 C 0.469850870 0.432957490 0.380533360 C9 C 0.453181410 0.586072190 0.324665370 C10 C 0.511975720 0.415143630 0.189059040 C11 C 0.672417260 0.353179670 0.131840010 C12 C 0.547476500 0.216978300 0.078047850 H1 H 1.064070110 0.147413100 0.098456930 H2 H 1.093418520 0.005146530 0.022438480 H3 H 0.766942040 -0.081724600 0.141115180 H4 H 0.872410520 -0.222895900 0.075700270 H5 H 1.098429150 -0.281981670 0.199240110 H6 H 1.290605610 -0.171080370 0.145881190 H7 H 0.987041680 -0.163043680 0.331846630 H8 H 0.789560910 -0.038793840 0.267777680 H9 H 1.128080180 0.119166350 0.398303080 H10 H 0.918903250 0.232743940 0.335467940 H11 H 0.594945660 0.056383570 0.385825320 H12 H 0.810594150 -0.048088760 0.449758250 H13 H 0.847407910 0.463957150 0.405747910 H14 H 0.690528490 0.538448910 0.478631600 H15 H 0.457038980 0.311271090 0.348247820 H16 H 0.318195820 0.435204730 0.412483360 H17 H 0.276458310 0.596304180 0.293225250 H18 H 0.490065730 0.709212380 0.354828450 H19 H 0.352807340 0.476349840 0.159904940 H20 H 0.459405040 0.304486330 0.221904450 H21 H 0.832737340 0.298050790 0.163017220 H22 H 0.725818110 0.463154620 0.098741380 H23 H 0.490331990 0.106655010 0.110169290 H24 H 0.389073350 0.272158180 0.045714870 #END data_NPL2016_0K_HAKTAP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.8352 _cell_length_b 9.4892 _cell_length_c 15.4614 _cell_angle_alpha 90.0 _cell_angle_beta 92.6848 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.377475580 0.165788930 0.221093270 O2 O 0.337098650 0.332679360 0.121690710 O3 O 0.491859070 0.252506790 -0.021368480 O4 O 0.670053800 0.118109330 0.136804640 C1 C 0.308024980 0.202439900 0.156892760 C2 C 0.304896720 0.091334130 0.084605480 C3 C 0.396984480 0.078433470 0.042977780 C4 C 0.446138100 0.218156120 0.037584990 C5 C 0.432429350 0.313188250 0.115749620 C6 C 0.456711010 0.238912570 0.201195290 C7 C 0.544799230 0.164846000 0.227321850 C8 C 0.626187920 0.200952380 0.177264420 C9 C 0.640418660 0.356928100 0.186631880 C10 C 0.579706700 0.407258270 0.240724870 C11 C 0.517497000 0.297578340 0.274231330 C12 C 0.218643980 0.224608010 0.197233070 C13 C 0.203510060 0.175233660 0.280186960 C14 C 0.119504800 0.193845610 0.315213180 C15 C 0.050348620 0.261468940 0.267543110 C16 C 0.065377430 0.310609350 0.184495110 C17 C 0.149074730 0.291815780 0.149273430 C18 C 0.709578630 0.436990400 0.137142010 C19 C 0.693139810 0.410362300 0.039200070 C20 C 0.804551900 0.383417470 0.166237670 C21 C 0.703682880 0.595723000 0.155200380 C22 C 0.488634320 0.308155900 0.368371630 C23 C 0.568154610 0.364540470 0.425940050 C24 C 0.461297520 0.164167780 0.404531130 C25 C 0.408838970 0.411667860 0.370465060 H1 H 0.252895340 0.124018700 0.036411420 H2 H 0.284266530 -0.009721220 0.111053830 H3 H 0.441620570 0.010427090 0.083126460 H4 H 0.391073100 0.031475000 -0.021392530 H5 H 0.464260360 0.414872090 0.107723890 H6 H 0.538581470 0.060505210 0.254368500 H7 H 0.571776670 0.517326220 0.256957570 H8 H 0.257461360 0.123128260 0.317141020 H9 H 0.108285850 0.155603150 0.379874800 H10 H -0.014925410 0.276082750 0.294911500 H11 H 0.011914960 0.363902300 0.147204960 H12 H 0.161284620 0.331801280 0.085268690 H13 H 0.700313750 0.298964470 0.023969750 H14 H 0.742293220 0.469974030 0.003377160 H15 H 0.625479600 0.443090530 0.016753260 H16 H 0.817655720 0.400296100 0.235662560 H17 H 0.855870500 0.440134080 0.131498650 H18 H 0.810954970 0.271184140 0.152784030 H19 H 0.637997770 0.638444760 0.133433390 H20 H 0.755262770 0.651451600 0.120355840 H21 H 0.714844000 0.619041950 0.224151760 H22 H 0.586744990 0.471758140 0.408333160 H23 H 0.627744970 0.297702870 0.421161600 H24 H 0.549830590 0.365971560 0.493611120 H25 H 0.435241470 0.178362070 0.468938590 H26 H 0.519387290 0.093424340 0.410685240 H27 H 0.409085790 0.113598350 0.363666090 H28 H 0.386245520 0.422741630 0.436442180 H29 H 0.351909090 0.374714450 0.329406690 H30 H 0.427923010 0.516200660 0.347780620 #END data_NPL2016_0K_HAKTAP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8247 _cell_length_b 6.4513 _cell_length_c 31.4499 _cell_angle_alpha 90.0 _cell_angle_beta 100.3453 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.210605460 0.393015860 0.159261370 O2 O 0.331982940 0.679583370 0.171506150 O3 O 0.611598290 0.451964290 0.200709260 O4 O 0.544994320 -0.024908710 0.152222690 C1 C 0.242257320 0.561262230 0.189175290 C2 C 0.304717590 0.476472040 0.233505500 C3 C 0.430442440 0.365580170 0.232049430 C4 C 0.498933750 0.447423790 0.197420930 C5 C 0.409851430 0.524424940 0.157285090 C6 C 0.313965000 0.359184960 0.138532730 C7 C 0.341237620 0.133169360 0.129847350 C8 C 0.475293180 0.083640300 0.127034510 C9 C 0.504688340 0.201323570 0.088875060 C10 C 0.401659890 0.308633170 0.071089210 C11 C 0.290349190 0.275354900 0.092589440 C12 C 0.129075280 0.694594840 0.191021640 C13 C 0.008022240 0.624199000 0.174904980 C14 C -0.095211700 0.748902390 0.177821020 C15 C -0.077978730 0.943960980 0.196849930 C16 C 0.043080620 1.014450620 0.213002690 C17 C 0.146245430 0.890053780 0.210262140 C18 C 0.633607300 0.204471740 0.076540090 C19 C 0.724468940 0.323124410 0.111655480 C20 C 0.680427510 -0.019788710 0.073134270 C21 C 0.629325950 0.313427770 0.032858010 C22 C 0.158418560 0.268206830 0.064395920 C23 C 0.166541800 0.164860740 0.020823870 C24 C 0.065454860 0.142045740 0.085669650 C25 C 0.111185340 0.492474010 0.056579920 H1 H 0.238910990 0.372935440 0.245473990 H2 H 0.320980870 0.608522720 0.255529640 H3 H 0.493852700 0.370858330 0.263160320 H4 H 0.413468280 0.201412330 0.224031280 H5 H 0.461519220 0.592375820 0.134219910 H6 H 0.284884600 0.019939560 0.142983110 H7 H 0.397521250 0.416560840 0.044547540 H8 H -0.005013600 0.472924800 0.159983740 H9 H -0.189085500 0.693396430 0.165122340 H10 H -0.158337380 1.040935670 0.199051120 H11 H 0.057132880 1.166642560 0.227657690 H12 H 0.240440910 0.945848910 0.222230540 H13 H 0.696994960 0.485681170 0.112785910 H14 H 0.819566450 0.317291620 0.104421140 H15 H 0.725994870 0.256597140 0.143586210 H16 H 0.686164080 -0.101142960 0.103756390 H17 H 0.773484240 -0.018012600 0.064194780 H18 H 0.617063700 -0.105740030 0.048266790 H19 H 0.563842610 0.236578320 0.007143750 H20 H 0.722431350 0.310329000 0.024012310 H21 H 0.601413890 0.475881930 0.034163120 H22 H 0.072551850 0.151059270 0.001316540 H23 H 0.206805060 0.009361000 0.025614620 H24 H 0.223798680 0.254351800 0.002173280 H25 H -0.026800270 0.143676260 0.064720730 H26 H 0.055767120 0.204593580 0.117027990 H27 H 0.095364780 -0.019591020 0.089956180 H28 H 0.173748220 0.582503410 0.039944370 H29 H 0.105448540 0.569685400 0.087013530 H30 H 0.017956400 0.494423100 0.036225060 #END data_NPL2016_0K_HAVBIQ03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.6752 _cell_length_b 4.9271 _cell_length_c 12.0217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210891460 0.486818220 0.321585780 C2 C 0.127989340 0.808622660 0.369385610 C3 C 0.127640560 0.765040100 0.253127090 C4 C 0.267974210 0.275957170 0.329952980 C5 C 0.294273530 0.148632530 0.231326810 C6 C 0.348969000 -0.056288450 0.239506990 C7 C 0.376994370 -0.135214500 0.342042280 C8 C 0.351246470 -0.011823870 0.439768530 C9 C 0.297285640 0.190876940 0.432808620 C10 C 0.081549700 0.999780930 0.420331680 C11 C 0.033944790 1.148528360 0.351248980 C12 C 0.032860780 1.107148830 0.235578660 C13 C 0.079370140 0.916097770 0.185170590 O1 O 0.270140050 0.218488460 0.129637110 N1 N 0.181052580 0.627476400 0.410395560 N2 N 0.179528670 0.564844560 0.226720070 H1 H 0.368283870 -0.149675040 0.163088910 H2 H 0.419218870 -0.294389910 0.346310920 H3 H 0.373045850 -0.074260030 0.519935320 H4 H 0.277174050 0.284303460 0.508964550 H5 H 0.082169410 1.032007810 0.509474230 H6 H -0.003167270 1.299567510 0.387459120 H7 H -0.005157440 1.227336810 0.184887370 H8 H 0.078786280 0.883531820 0.096109450 H9 H 0.229691320 0.356452880 0.138890520 H10 H 0.198087670 0.612924310 0.489972530 #END data_NPL2016_0K_HAVBIQ05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1053 _cell_length_b 4.6328 _cell_length_c 12.9897 _cell_angle_alpha 90.0 _cell_angle_beta 99.2364 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.216684290 0.069260370 0.569759920 N2 N 0.241206760 -0.005832840 0.741441700 O1 O 0.290900420 -0.217533630 0.441449570 C1 C 0.319824490 -0.288300000 0.628683580 C2 C 0.140831060 0.348741360 0.793382280 C3 C 0.366035660 -0.434941540 0.711602780 C4 C 0.167436140 0.245944860 0.616616650 C5 C 0.084096740 0.546378460 0.748804880 C6 C 0.259878130 -0.079442280 0.645538780 C7 C 0.434913680 -0.688686520 0.592325670 C8 C 0.181916750 0.200698490 0.725683220 C9 C 0.332457700 -0.345668350 0.525245220 C10 C 0.390365680 -0.547194910 0.509043610 C11 C 0.423044070 -0.633325350 0.694564440 C12 C 0.110305370 0.445460070 0.573342990 C13 C 0.069132280 0.593965300 0.640565680 H1 H 0.263761140 -0.096629230 0.810113950 H2 H 0.254327540 -0.077300710 0.466643110 H3 H 0.152251190 0.312816310 0.876864600 H4 H 0.357410990 -0.391972310 0.791093020 H5 H 0.050726280 0.666406280 0.798686100 H6 H 0.479405310 -0.843517330 0.577871940 H7 H 0.398826880 -0.587464610 0.429466940 H8 H 0.458022870 -0.743770090 0.759635210 H9 H 0.098991240 0.481287360 0.489910290 H10 H 0.024449220 0.750071890 0.609146370 #END data_NPL2016_0K_HEPJOC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.5797 _cell_length_b 7.7279 _cell_length_c 40.0358 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.642047120 0.076535780 0.066057260 C1 C 0.173755690 -0.349772860 -0.167477580 C2 C 0.319695200 -0.251199370 -0.192787790 C3 C 0.428341920 -0.081838480 -0.179296450 C4 C 0.552622600 -0.119714420 -0.145702680 C5 C 0.393300710 -0.213478100 -0.121242150 C6 C 0.218103050 -0.321590950 -0.132815610 C7 C 0.005389060 -0.468407600 -0.178047640 C8 C -0.039334330 -0.496924830 -0.212588810 C9 C -0.132370770 -0.567537470 -0.155019640 C10 C 0.613309360 -0.013343070 -0.204328550 C11 C 0.230132100 0.054129940 -0.174402720 C12 C 0.415734280 -0.186651820 -0.085797290 C13 C 0.583490640 -0.087832930 -0.070524110 C14 C 0.596015100 -0.045405500 -0.035250980 C15 C 0.792790610 0.048764140 -0.023249470 C16 C 0.816153340 0.092662640 0.010265220 C17 C 0.638399090 0.042500130 0.032870060 C18 C 0.439506550 -0.051663530 0.021385720 C19 C 0.419131450 -0.094516570 -0.011901390 C20 C 0.830183220 0.181511960 0.078897180 N1 N -0.075727900 -0.520133640 -0.240677050 N2 N -0.244244370 -0.648045740 -0.136325700 H1 H 0.212053930 -0.225488370 -0.215036500 H2 H 0.465651500 -0.336608540 -0.200975640 H3 H 0.712974360 -0.198741200 -0.150170570 H4 H 0.615320120 0.002077500 -0.134983600 H5 H 0.104295220 -0.387999680 -0.114989810 H6 H 0.696635270 0.105463180 -0.195079460 H7 H 0.529084590 0.015858790 -0.228333790 H8 H 0.755408560 -0.108165730 -0.208714790 H9 H 0.305767820 0.175468610 -0.165113330 H10 H 0.094538870 0.010850090 -0.156614580 H11 H 0.140543330 0.081244130 -0.198113040 H12 H 0.281418300 -0.251488830 -0.070681210 H13 H 0.722567080 -0.028955180 -0.085713300 H14 H 0.931595850 0.088158360 -0.040628270 H15 H 0.971303220 0.164965500 0.018424900 H16 H 0.303741680 -0.088590210 0.039342070 H17 H 0.262829500 -0.165909120 -0.020077530 H18 H 0.792386470 0.196975910 0.105387360 H19 H 0.832720500 0.308646040 0.066834720 H20 H 1.004817610 0.118912850 0.075787200 #END data_NPL2016_0K_HEPJOC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2857 _cell_length_b 12.3933 _cell_length_c 14.7782 _cell_angle_alpha 90.0 _cell_angle_beta 93.9648 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.447871720 0.026142920 0.173565610 C1 C 0.929323360 0.715064090 -0.042777360 C2 C 0.875042350 0.736722530 -0.139349450 C3 C 0.827628470 0.633809570 -0.191737580 C4 C 0.721423440 0.570401480 -0.136390950 C5 C 0.774340160 0.554513340 -0.038446490 C6 C 0.872588780 0.624308710 0.002371100 C7 C 1.027480190 0.783838310 0.001365530 C8 C 1.079669150 0.876857560 -0.042328850 C9 C 1.088640650 0.761509900 0.090436100 C10 C 0.752967540 0.665993230 -0.283563250 C11 C 0.960406470 0.563831840 -0.207586680 C12 C 0.722878340 0.465993760 0.013602160 C13 C 0.631593410 0.387358580 -0.018020040 C14 C 0.585477620 0.294017430 0.031867900 C15 C 0.473950020 0.228850940 -0.006520670 C16 C 0.423816350 0.139121150 0.038199170 C17 C 0.486021750 0.112237020 0.124044220 C18 C 0.598382440 0.176103960 0.163598780 C19 C 0.646774930 0.264901100 0.118471140 C20 C 0.330946850 -0.039399150 0.138909740 N1 N 1.122102240 0.952489320 -0.077839950 N2 N 1.138291020 0.743367650 0.162743830 H1 H 0.956435290 0.779901730 -0.175120290 H2 H 0.782108040 0.791371190 -0.137841170 H3 H 0.617717240 0.613154650 -0.138058010 H4 H 0.699423640 0.492440130 -0.168998020 H5 H 0.908309840 0.611603840 0.072981920 H6 H 0.719748730 0.594498520 -0.323063030 H7 H 0.826020750 0.712607710 -0.323401210 H8 H 0.657115850 0.715202740 -0.274906070 H9 H 0.929318380 0.493699900 -0.249368550 H10 H 1.013685830 0.534977130 -0.143996790 H11 H 1.039300440 0.610019100 -0.243232320 H12 H 0.765925930 0.462900900 0.083760040 H13 H 0.585902510 0.392436070 -0.087528090 H14 H 0.424854070 0.249172510 -0.073075530 H15 H 0.337060750 0.091520520 0.006176660 H16 H 0.645821670 0.153183790 0.229794060 H17 H 0.734613810 0.311946830 0.150201200 H18 H 0.325316760 -0.106179940 0.186313490 H19 H 0.350541320 -0.071636400 0.071884400 H20 H 0.229272070 0.005632350 0.135002140 #END data_NPL2016_0K_HEYHUO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.8042 _cell_length_b 8.4444 _cell_length_c 10.3536 _cell_angle_alpha 90.0 _cell_angle_beta 104.8142 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475204040 0.461175190 0.869327970 C2 C 0.141221740 0.463173290 0.679517990 C3 C 0.222191950 0.620930150 0.730472940 C4 C 0.213950250 0.323277580 0.721861400 C5 C 0.390390020 0.310035520 0.816670340 C6 C 0.398581300 0.600905140 0.831625370 C7 C -0.202002860 0.830662450 0.757025280 C8 C 0.333026380 0.909370010 0.413113830 C9 C 0.341916570 0.974168530 0.538532050 C10 C -0.073440060 0.758996630 0.705563930 C11 C 0.086367010 0.707328720 0.790411330 C12 C 0.260929690 0.720984260 0.616064030 C13 C 0.251682500 0.657220730 0.490255970 C14 C 0.305428670 0.880891720 0.638784530 C15 C 0.113236260 0.726536630 0.927887450 C16 C 0.287642380 0.750871300 0.389377080 C17 C -0.173209890 0.851340170 0.894535470 C18 C -0.015389160 0.799052600 0.979623660 O1 O 0.461460910 0.182260170 0.849446540 H1 H 0.604558760 0.452205900 0.939245630 H2 H 0.012637820 0.468607740 0.608027640 H3 H 0.149071500 0.212527480 0.685512170 H4 H 0.465801530 0.709869920 0.870739160 H5 H -0.324710150 0.870679950 0.689812630 H6 H 0.360833480 0.982156680 0.334692550 H7 H 0.376316120 1.097795720 0.557961990 H8 H -0.095579130 0.745741150 0.598421090 H9 H 0.218750350 0.533462740 0.470898640 H10 H 0.308937750 0.933077220 0.735074960 H11 H 0.234242700 0.683788780 0.995317310 H12 H 0.279955150 0.699270780 0.292206970 H13 H -0.273243150 0.907548340 0.934744210 H14 H 0.008097450 0.813862930 1.086717210 #END data_NPL2016_0K_HEYHUO03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 10.861 _cell_length_b 17.5107 _cell_length_c 28.2754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.662339160 0.284492120 0.165284730 C1 C 0.561389370 0.256537410 0.173130870 C2 C 0.499125870 0.206174060 0.138696940 C3 C 0.392597750 0.171555040 0.148537240 C4 C 0.324182010 0.180302450 0.194744050 C5 C 0.386071320 0.237666580 0.226963680 C6 C 0.493014600 0.271897040 0.217253780 C7 C 0.320263250 0.105035230 0.222898250 C8 C 0.239162320 0.097464940 0.261089490 C9 C 0.237654770 0.031211040 0.288147980 C10 C 0.317402390 -0.028758410 0.277527110 C11 C 0.398881680 -0.021522580 0.239863610 C12 C 0.400564190 0.045042970 0.212831540 C13 C 0.194687000 0.209124670 0.180579110 C14 C 0.095575280 0.159195690 0.174702940 C15 C -0.018559410 0.186337960 0.159795970 C16 C -0.035354910 0.263728370 0.150622650 C17 C 0.063214450 0.313809420 0.156131950 C18 C 0.177298760 0.286639350 0.170880170 H1 H 0.545113690 0.198877920 0.104970500 H2 H 0.348860020 0.134580870 0.122699520 H3 H 0.338514130 0.249009260 0.259972620 H4 H 0.535802530 0.311500270 0.241711990 H5 H 0.176187960 0.143503890 0.269450350 H6 H 0.174068480 0.026357300 0.317538860 H7 H 0.316063490 -0.080508690 0.298535000 H8 H 0.461716400 -0.067615510 0.231387430 H9 H 0.465460560 0.050355210 0.183964590 H10 H 0.107232970 0.098878210 0.181706790 H11 H -0.094458890 0.146758280 0.155458950 H12 H -0.124333460 0.284816660 0.139214670 H13 H 0.051463390 0.374162180 0.148923400 H14 H 0.253769620 0.325863260 0.174767170 O2 O 0.569627640 0.002236820 0.103938640 C19 C 0.615423920 0.043118720 0.073701970 C20 C 0.542267080 0.075894340 0.034652050 C21 C 0.593416160 0.117836110 0.000465220 C22 C 0.727310770 0.141126580 -0.000557560 C23 C 0.797234750 0.108214170 0.040929670 C24 C 0.747470490 0.063080970 0.073840680 C25 C 0.792401910 0.110619920 -0.045387400 C26 C 0.733395650 0.063048610 -0.077780920 C27 C 0.794410250 0.038097340 -0.118351520 C28 C 0.914901130 0.060761520 -0.127138880 C29 C 0.974245650 0.108873310 -0.095124950 C30 C 0.913259410 0.133802160 -0.054806750 C31 C 0.730220370 0.229175030 -0.000580930 C32 C 0.691574280 0.268810960 -0.040883180 C33 C 0.687591660 0.348122940 -0.041151870 C34 C 0.721868710 0.389178530 -0.001004870 C35 C 0.759423460 0.350163060 0.039328280 C36 C 0.762852800 0.270571160 0.039633850 H15 H 0.444814520 0.062519730 0.034771600 H16 H 0.536892290 0.140539480 -0.027882570 H17 H 0.894604380 0.121820190 0.042291000 H18 H 0.801858520 0.038990850 0.102317570 H19 H 0.640078560 0.044119600 -0.071208430 H20 H 0.747138810 0.000930000 -0.143046660 H21 H 0.962229310 0.041435310 -0.158680920 H22 H 1.067898650 0.127368820 -0.101761620 H23 H 0.959141920 0.172768770 -0.030798550 H24 H 0.666770970 0.237318740 -0.072479160 H25 H 0.657984740 0.377967670 -0.072749000 H26 H 0.719118310 0.451037930 -0.001231400 H27 H 0.785777070 0.381486180 0.070801970 H28 H 0.790183910 0.240771870 0.071506350 #END data_NPL2016_0K_HIBXOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.4825 _cell_length_b 16.632 _cell_length_c 12.7262 _cell_angle_alpha 90.0 _cell_angle_beta 96.5819 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.988330930 0.235168300 0.222605770 C1 C 0.676163680 0.216574330 0.057151880 C2 C 1.020056570 0.334488810 0.086368820 C3 C 0.776729030 0.190664700 0.160566080 C4 C 0.794531700 0.290962670 0.014016360 C5 C 1.110866740 0.305313720 0.189008220 C6 C 0.660708990 0.119635400 0.199859490 C7 C 1.325726720 0.347872200 0.256441230 C8 C 0.460758650 0.170617240 -0.004984170 C9 C 1.146897330 0.405925860 0.053309210 C10 C 1.358074710 0.447688880 0.119664120 C11 C 0.346913790 0.100816830 0.033733150 C12 C 0.448564360 0.075558200 0.136841220 C13 C 1.446887140 0.418120860 0.221728540 O1 O 0.711299400 0.314935370 -0.075646590 H1 H 0.388708920 0.192320850 -0.084052070 H2 H 1.395135430 0.325235430 0.335423080 H3 H 0.180625190 0.065736260 -0.014844390 H4 H 1.612432360 0.450533130 0.274281900 H5 H 1.454736380 0.502800160 0.093421890 H6 H 1.071849770 0.426554020 -0.026035230 H7 H 0.360370450 0.020864230 0.167809390 H8 H 0.738694730 0.099872880 0.279537660 H9 H 1.055769830 0.215633080 0.296482390 #END data_NPL2016_0K_HIBXOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.6139 _cell_length_b 8.8082 _cell_length_c 12.3931 _cell_angle_alpha 108.7021 _cell_angle_beta 91.148 _cell_angle_gamma 98.4674 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162036950 0.536658990 0.724791870 C2 C 0.043344800 0.387161090 0.642017750 C3 C 0.335180480 0.241914950 0.727466070 C4 C 0.461603320 0.387216970 0.812854310 C5 C 0.380382290 0.544525330 0.815989810 C6 C 0.667693420 0.381003870 0.895435860 C7 C -0.164122470 0.382733760 0.556011390 C8 C -0.250828170 0.525119620 0.553118260 C9 C 0.069781880 0.679151100 0.719754520 C10 C 0.747622210 0.235276930 0.893969880 C11 C 0.416757710 0.093740610 0.726045470 C12 C -0.134213560 0.674632270 0.635183880 C13 C 0.620569150 0.091310120 0.808494070 N1 N 0.131891580 0.246119460 0.645918020 O1 O 0.487012890 0.672783390 0.889181360 H1 H 0.047782260 0.141358070 0.584321510 H2 H 0.760384420 0.494942590 0.959770300 H3 H -0.255000020 0.267382230 0.492412440 H4 H -0.410939600 0.520567710 0.486488390 H5 H 0.165375080 0.791830810 0.784751100 H6 H 0.906991150 0.231725990 0.958098980 H7 H 0.318878800 -0.017884930 0.660155900 H8 H -0.204052900 0.785309790 0.631979230 H9 H 0.682186200 -0.023503470 0.806736710 C14 C 0.974004140 0.990418320 0.279732010 C15 C 0.902882960 0.924777020 0.161039570 C16 C 0.510734580 0.725842310 0.186547830 C17 C 0.570293440 0.785999580 0.305979370 C18 C 0.808672420 0.923514260 0.359592220 C19 C 0.399776510 0.713201000 0.374054800 C20 C 1.063514170 0.990509410 0.086727830 C21 C 1.290405820 1.119319790 0.130488510 C22 C 1.205259490 1.121159630 0.321681310 C23 C 0.176050840 0.584204110 0.325739510 C24 C 0.283096220 0.594570170 0.137499380 C25 C 1.362938860 1.185679180 0.248547670 C26 C 0.118701020 0.525173870 0.206703780 N2 N 0.676160400 0.796286060 0.118554630 O2 O 0.865489400 0.978277070 0.463207010 H10 H 0.632017520 0.750064860 0.033254870 H11 H 0.451607780 0.762526120 0.465480070 H12 H 1.008115260 0.939614600 -0.004619400 H13 H 1.413080540 1.169244280 0.072550160 H14 H 1.253785510 1.168605670 0.413326010 H15 H 0.045613360 0.528787010 0.379021120 H16 H 0.237884810 0.548594340 0.045494850 H17 H 1.541173400 1.286619960 0.281747830 H18 H -0.056397460 0.423987220 0.168132780 #END data_NPL2016_0K_HIHKUE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.4047 _cell_length_b 12.5029 _cell_length_c 17.6654 _cell_angle_alpha 90.0 _cell_angle_beta 94.1079 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.191686860 0.509022640 0.522768890 O2 O 0.168840270 0.447143780 0.403454860 C1 C 0.487087860 0.778004180 0.400094730 C2 C 0.508130000 0.719069770 0.466961320 C3 C 0.415118230 0.636557160 0.481675230 C4 C 0.300538020 0.609534050 0.430049870 C5 C 0.053852570 0.596127130 0.280890510 C6 C -0.032655920 0.613323770 0.214710330 C7 C -0.003633290 0.695450970 0.164592710 C8 C 0.113639960 0.762115100 0.180165860 C9 C 0.330641070 0.807355080 0.274677680 C10 C 0.373813690 0.752549760 0.348824110 C11 C 0.279902430 0.667420820 0.361818300 C12 C 0.171113350 0.663077740 0.297193340 C13 C 0.199946230 0.745747580 0.246129600 C14 C 0.214249340 0.514414280 0.447900980 H1 H 0.145418260 0.441333340 0.531232160 H2 H 0.558324930 0.843238770 0.388414280 H3 H 0.596320990 0.737610490 0.507673920 H4 H 0.430125090 0.591619150 0.533959330 H5 H 0.031900940 0.530702540 0.318089390 H6 H -0.123545440 0.561474800 0.201819590 H7 H -0.072160040 0.707173830 0.113278180 H8 H 0.136908570 0.825875750 0.141291060 H9 H 0.415071580 0.803034240 0.235141960 H10 H 0.307636220 0.892297940 0.282879470 O3 O 0.486047010 0.768123640 0.071158870 O4 O 0.440410880 0.823187780 -0.048567990 C15 C 0.724990300 0.473793660 -0.057129230 C16 C 0.751707680 0.527937820 0.011385910 C17 C 0.671214490 0.617264540 0.026981070 C18 C 0.563735510 0.656114780 -0.025111680 C19 C 0.323148790 0.691922560 -0.176529390 C20 C 0.237313460 0.682872270 -0.243781910 C21 C 0.257666870 0.600658940 -0.295303540 C22 C 0.365360060 0.525531260 -0.279936570 C23 C 0.571323960 0.461751290 -0.184493660 C24 C 0.618464880 0.510489480 -0.108805650 C25 C 0.536522810 0.602270090 -0.094822000 C26 C 0.431092190 0.616629960 -0.160407540 C27 C 0.450819910 0.533745490 -0.212895950 C28 C 0.490650270 0.756409440 -0.005011340 H11 H 0.440052350 0.835947720 0.079403740 H12 H 0.786471760 0.403447890 -0.069801870 H13 H 0.834572760 0.500513130 0.052588340 H14 H 0.691028030 0.658921080 0.080314620 H15 H 0.308040160 0.757237380 -0.138121480 H16 H 0.153759580 0.741272830 -0.256349170 H17 H 0.189874480 0.595372520 -0.347438530 H18 H 0.381928670 0.461451550 -0.319751480 H19 H 0.536586680 0.378724000 -0.178575760 H20 H 0.657817410 0.461035680 -0.222888990 #END data_NPL2016_0K_HIHKUE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.3024 _cell_length_b 5.7255 _cell_length_c 17.9598 _cell_angle_alpha 90.0 _cell_angle_beta 97.3866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.336036710 0.643388600 0.478050850 O2 O 0.508813940 0.704962700 0.563928390 C1 C 0.168443010 1.352722700 0.588758020 C2 C 0.134461190 1.219076550 0.524386560 C3 C 0.210946400 1.028800060 0.510424430 C4 C 0.323387810 0.965601750 0.559153880 C5 C 0.566825470 0.928817880 0.708610000 C6 C 0.649149390 0.959500900 0.775686880 C7 C 0.630389870 1.142496510 0.824428720 C8 C 0.527372350 1.298588380 0.806419420 C9 C 0.327796610 1.413420200 0.710253290 C10 C 0.277971250 1.292226600 0.637808650 C11 C 0.358153940 1.099146750 0.625068780 C12 C 0.462917310 1.084367790 0.689886550 C13 C 0.444716180 1.268546720 0.739863450 C14 C 0.400177520 0.763603620 0.536814150 H1 H 0.394511660 0.523085690 0.464487350 H2 H 0.109712510 1.502171160 0.600608890 H3 H 0.048905620 1.262748050 0.485290630 H4 H 0.184801580 0.925311080 0.460484490 H5 H 0.583496500 0.788473670 0.671114630 H6 H 0.729532070 0.838724990 0.789949470 H7 H 0.695895630 1.163362050 0.876270820 H8 H 0.511759270 1.441331690 0.843974400 H9 H 0.253920550 1.416802890 0.749007430 H10 H 0.354413430 1.595295590 0.700706280 #END data_NPL2016_0K_HIHROF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9505 _cell_length_b 8.114 _cell_length_c 13.133 _cell_angle_alpha 83.7723 _cell_angle_beta 109.3218 _cell_angle_gamma 121.262 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.265889270 0.720582600 0.826584090 S2 S 0.474031850 0.975478670 0.770490890 S3 S 0.664301990 0.909693920 0.723687920 O1 O 0.013977810 0.417567860 0.894888250 O2 O 0.062976340 0.260375870 1.035090980 O3 O 0.906949460 0.862709990 0.660004480 O4 O 0.886917880 0.785901880 0.501599350 N1 N 0.123024660 0.401037920 0.982424360 N2 N 0.812455130 0.806713700 0.563455400 C1 C 0.336944480 0.562588380 1.024716480 C2 C 0.420953540 0.716146400 0.960905760 C3 C 0.628032840 0.862584760 1.007729950 C4 C 0.743552040 0.855462910 1.111883910 C5 C 0.656988870 0.701498810 1.173485460 C6 C 0.452829980 0.554429330 1.129192470 C7 C 0.597495070 0.762869230 0.522243210 C8 C 0.511873980 0.802633400 0.587650350 C9 C 0.304489090 0.754177000 0.541339620 C10 C 0.190172540 0.671199200 0.436121760 C11 C 0.278636460 0.633627060 0.372738880 C12 C 0.483444550 0.680312950 0.416315720 H1 H 0.698449030 0.983964310 0.962013160 H2 H 0.903281350 0.972025800 1.145124630 H3 H 0.747669820 0.696360880 1.254669770 H4 H 0.378279710 0.431033870 1.172890790 H5 H 0.232787960 0.783411040 0.588233860 H6 H 0.029848930 0.635386580 0.403537940 H7 H 0.188963460 0.568725050 0.290716250 H8 H 0.560110420 0.654963800 0.370867940 #END data_NPL2016_0K_HIHROF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 13.1038 _cell_length_b 12.1503 _cell_length_c 4.3042 _cell_angle_alpha 89.9466 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.629233820 0.479067020 0.603251200 S2 S 0.372546820 0.519910330 0.600637330 S3 S 0.500613100 0.500047860 0.895218970 O1 O 0.784864390 0.453437550 0.260253310 O2 O 0.833615560 0.319950440 -0.038744770 O3 O 0.216306610 0.544631760 0.258801380 O4 O 0.166653780 0.678007600 -0.039929140 N1 N 0.775862550 0.359898780 0.153076240 N2 N 0.224568810 0.638410930 0.152212760 C1 C 0.690247380 0.294073140 0.266917400 C2 C 0.618726250 0.338871150 0.475497180 C3 C 0.539887120 0.269226490 0.573006400 C4 C 0.533008050 0.161641810 0.467510720 C5 C 0.604547680 0.119244810 0.259624200 C6 C 0.683428840 0.186089800 0.159749440 C7 C 0.309498870 0.704971480 0.267207780 C8 C 0.381903410 0.660333440 0.473445420 C9 C 0.460490240 0.730450630 0.569857010 C10 C 0.466254750 0.838350010 0.465747880 C11 C 0.393772680 0.880636750 0.260505390 C12 C 0.315211780 0.813271190 0.161416360 H1 H 0.483742830 0.299826810 0.734893060 H2 H 0.470780030 0.110497120 0.549065930 H3 H 0.598798960 0.035346120 0.177278310 H4 H 0.741040590 0.157594600 -0.000763340 H5 H 0.517343950 0.699984440 0.729811210 H6 H 0.528348270 0.889820150 0.546349380 H7 H 0.398609380 0.964796900 0.179309840 H8 H 0.257062710 0.841568660 0.002276400 #END data_NPL2016_0K_HIMWIJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 6.9485 _cell_length_b 14.74 _cell_length_c 25.365 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734739360 0.675449980 0.466041410 C2 C 0.769888500 0.584640030 0.451853860 C3 C 0.755255320 0.516447240 0.489146550 C4 C 0.704299510 0.536564530 0.541667170 C5 C 0.668123240 0.627286660 0.554981630 C6 C 0.683446190 0.695815060 0.517668700 C7 C 0.692034960 0.462121170 0.579297900 C8 C 0.670360170 0.468525550 0.631928120 C9 C 0.650231930 0.392922730 0.668548010 C10 C 0.615781230 0.303033410 0.652168280 C11 C 0.599011870 0.233258790 0.688329670 C12 C 0.615160910 0.252762660 0.741888160 C13 C 0.646781770 0.340696120 0.759718730 C14 C 0.663687970 0.409869850 0.723035680 C15 C 0.835881590 0.483932730 0.379994600 N1 N 0.596564250 0.178843200 0.780401970 O1 O 0.570580570 0.101970810 0.763399780 O2 O 0.608339560 0.198368850 0.827255620 O3 O 0.748101540 0.742153750 0.429521380 O4 O 0.820743550 0.573762170 0.400021600 H1 H 0.783227350 0.446650950 0.478349740 H2 H 0.625352550 0.644794970 0.594725470 H3 H 0.654799390 0.765923510 0.527703440 H4 H 0.702553310 0.394953840 0.561854400 H5 H 0.668768930 0.535214880 0.650099670 H6 H 0.599531820 0.287804960 0.610667400 H7 H 0.572311360 0.164145240 0.676145970 H8 H 0.657562130 0.353260100 0.801584730 H9 H 0.688853770 0.478644160 0.736492720 H10 H 0.788404840 0.715067310 0.396617570 H11 H 0.700556160 0.446935300 0.385123500 H12 H 0.867629310 0.490790440 0.338176070 H13 H 0.952828950 0.446804170 0.399258780 #END data_NPL2016_0K_HIMWIJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1701 _cell_length_b 7.1128 _cell_length_c 17.3298 _cell_angle_alpha 90.0 _cell_angle_beta 95.601 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181645610 1.145752340 0.312104330 C2 C 0.205013330 0.961073070 0.309969740 C3 C 0.170729910 0.824342760 0.267233640 C4 C 0.111620090 0.866449740 0.226462100 C5 C 0.089115190 1.051774570 0.229080480 C6 C 0.123650150 1.189574250 0.271134510 C7 C 0.076957040 0.715973160 0.183887750 C8 C 0.016842940 0.722139770 0.150449410 C9 C -0.017989150 0.567903690 0.110630900 C10 C 0.010156810 0.395175000 0.093589410 C11 C -0.025160380 0.252188400 0.056538230 C12 C -0.089641140 0.280650010 0.035384930 C13 C -0.119061570 0.449755220 0.050220000 C14 C -0.083141460 0.591432960 0.087701590 C15 C 0.276717750 0.759762260 0.387106940 N1 N -0.127098350 0.129583650 -0.004649640 O1 O -0.101193000 -0.023035290 -0.010915680 O2 O -0.182159850 0.164614800 -0.028898230 O3 O 0.216003810 1.280740360 0.351965030 O4 O 0.263846270 0.936560260 0.349984550 H1 H 0.189088760 0.682516780 0.265240400 H2 H 0.044329320 1.089651770 0.197393220 H3 H 0.106535130 1.332785800 0.273039300 H4 H 0.103112300 0.584917060 0.181826230 H5 H -0.010320750 0.850620140 0.154536990 H6 H 0.060379840 0.372961730 0.108977650 H7 H -0.004018480 0.119118030 0.043413120 H8 H -0.169048660 0.467306580 0.032306220 H9 H -0.105666060 0.723543870 0.099897930 H10 H 0.252336010 1.220833770 0.379976970 H11 H 0.275432390 0.644706420 0.345146840 H12 H 0.324282730 0.770451160 0.416867250 H13 H 0.242367140 0.731201780 0.428940630 #END data_NPL2016_0K_HIWJIG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 15.6798 _cell_length_b 5.9581 _cell_length_c 5.0169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.543023100 0.308063660 0.486536110 N2 N 0.577063590 0.408462190 0.270705510 N3 N 0.689091960 -0.126056630 0.289221390 C1 C 0.633239070 0.260384980 0.178871940 C2 C 0.635652740 0.063191430 0.336107040 C3 C 0.576201010 0.101468440 0.535391150 H1 H 0.496209590 0.386044340 0.587768380 H2 H 0.670556890 0.296711100 0.003306080 H3 H 0.555675200 -0.000553990 0.700958630 H4 H 0.740593950 -0.127845710 0.411600440 H5 H 0.656538630 -0.270752990 0.320064620 #END data_NPL2016_0K_HIWJIG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.0469 _cell_length_b 5.9159 _cell_length_c 7.7901 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.238234320 0.563684870 0.399808600 N2 N 0.164233650 0.391416920 0.471223700 N3 N 0.013526640 0.889445750 0.683919950 C1 C 0.070966650 0.490295300 0.580185730 C2 C 0.087024230 0.728624220 0.580789790 C3 C 0.198128400 0.769917700 0.462768930 H1 H 0.319402440 0.531465060 0.315013660 H2 H -0.004049780 0.388606440 0.655556520 H3 H 0.249456630 0.924888640 0.421256460 H4 H -0.057061520 0.814440760 0.766955170 H5 H -0.042580740 1.004435720 0.613036080 #END data_NPL2016_0K_HODWED # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1758 _cell_length_b 18.0658 _cell_length_c 13.8015 _cell_angle_alpha 90.0 _cell_angle_beta 93.707 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989753160 0.190358400 0.771500730 C2 C 0.771285200 0.235209690 0.772486700 C3 C 0.719047100 0.270978810 0.858349560 C4 C 0.883284720 0.261459660 0.941533740 C5 C 1.102300330 0.216739800 0.939121840 C6 C 1.156834240 0.180649910 0.853765610 C7 C 0.997033030 -0.002032720 0.736249350 C8 C 0.908844030 -0.011158440 0.829834830 C9 C 1.013321260 -0.068498050 0.887693030 C10 C 1.200764490 -0.115220630 0.853813540 C11 C 1.281242090 -0.106329410 0.760402820 C12 C 1.179427500 -0.050371700 0.699449730 C13 C 0.696717950 0.036660900 0.866403330 C14 C 1.262281240 -0.043713660 0.597218470 N1 N 0.895032040 0.056657910 0.675334750 O1 O 1.323056040 0.122445570 0.666664240 O2 O 0.907359100 0.175223690 0.583159560 S1 S 1.047024950 0.138304950 0.664513880 H1 H 0.648308380 0.242435040 0.706721780 H2 H 0.550753350 0.306482110 0.860215090 H3 H 0.841437390 0.289389160 1.008209720 H4 H 1.230698010 0.209944820 1.003657090 H5 H 1.326068310 0.145889340 0.849944490 H6 H 0.946090610 -0.076390520 0.959763550 H7 H 1.281931240 -0.159138700 0.899835240 H8 H 1.424174830 -0.143623430 0.733461140 H9 H 0.527445410 0.038709930 0.814637880 H10 H 0.759465100 0.093600400 0.879431650 H11 H 0.632685290 0.014546370 0.934354290 H12 H 1.325587190 0.012153150 0.581375180 H13 H 1.099640780 -0.056451920 0.545196210 H14 H 1.418816170 -0.082397980 0.585245020 H15 H 0.700419670 0.063063180 0.670072400 #END data_NPL2016_0K_HODWED02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4039 _cell_length_b 24.1273 _cell_length_c 8.1062 _cell_angle_alpha 90.0 _cell_angle_beta 115.5166 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.363309090 0.572643050 0.078882470 O1 O 0.281745270 0.517714240 0.014588520 O2 O 0.237895000 0.621006170 0.057716010 N1 N 0.510434840 0.586854720 -0.026577300 C1 C 0.531302420 0.566350370 0.316520160 C2 C 0.579891370 0.641616230 -0.035604900 C3 C 0.779071370 0.656148600 0.078854530 C4 C 0.645755580 0.518376420 0.377617160 C5 C 0.449575900 0.678597620 -0.166787240 C6 C 0.844430140 0.709319270 0.064102810 C7 C 0.520576390 0.731707720 -0.174715150 C8 C 0.558257940 0.611711610 0.430712670 C9 C 0.702656720 0.608642090 0.611087730 C10 C 0.921344980 0.615502050 0.213806490 C11 C 0.818501320 0.561000020 0.674200920 C12 C 0.715455020 0.747171760 -0.060307450 C13 C 0.240774230 0.662106470 -0.298168300 C14 C 0.789503040 0.515851960 0.557920540 H1 H 0.619160160 0.483457610 0.286164240 H2 H 0.997661620 0.720992710 0.151404180 H3 H 0.421494240 0.760841190 -0.274523220 H4 H 0.466871100 0.648290590 0.377887980 H5 H 0.724751230 0.643512000 0.701974760 H6 H 1.070656090 0.633473330 0.281917720 H7 H 0.935216480 0.577252870 0.147299440 H8 H 0.873099710 0.603763630 0.318537790 H9 H 0.931011900 0.558865630 0.814520840 H10 H 0.767826030 0.788491460 -0.069566700 H11 H 0.237511860 0.619298760 -0.342997540 H12 H 0.185830870 0.689183200 -0.417660460 H13 H 0.138716100 0.664631890 -0.233554120 H14 H 0.878656300 0.478683830 0.607896750 H15 H 0.606046050 0.555406910 -0.013337020 #END data_NPL2016_0K_HOFLOE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1187 _cell_length_b 23.2348 _cell_length_c 6.5813 _cell_angle_alpha 90.0 _cell_angle_beta 112.943 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.489624860 0.676590280 0.886595750 O2 O 0.341492960 0.551902180 1.483913780 O3 O 0.312339690 0.627141900 1.251427410 N1 N 0.558045670 0.586202270 1.133320660 N2 N 0.513562350 0.557493690 1.283555460 C1 C 0.619985550 0.657234580 0.826796650 C2 C 0.657174400 0.690002190 0.671127350 C3 C 0.788254310 0.673242190 0.597923270 C4 C 0.886178460 0.622967680 0.678815590 C5 C 0.850981360 0.590301110 0.833322210 C6 C 0.719311480 0.606041400 0.912271910 C7 C 0.686864610 0.570192550 1.077424740 C8 C 0.804197880 0.518426990 1.171226850 C9 C 0.382410080 0.577382120 1.350273190 C10 C 0.183808960 0.653840540 1.324581970 C11 C 0.130270920 0.710399440 1.202359380 H1 H 0.477630880 0.649092260 0.994323930 H2 H 0.572560170 0.520165870 1.353624110 H3 H 0.579114170 0.728703330 0.610306300 H4 H 0.814218290 0.699333310 0.477092150 H5 H 0.988561110 0.609510720 0.621819870 H6 H 0.928062370 0.551517170 0.895128150 H7 H 0.767145180 0.494259000 1.288746340 H8 H 0.943508980 0.531746600 1.255465900 H9 H 0.797549990 0.488724780 1.039636320 H10 H 0.245497900 0.659566620 1.503235940 H11 H 0.070084300 0.624772990 1.287617740 H12 H 0.242189170 0.740565940 1.254145650 H13 H 0.021498830 0.729853650 1.237236390 H14 H 0.084376080 0.703704560 1.024652220 #END data_NPL2016_0K_HOFLOE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.6161 _cell_length_b 9.6807 _cell_length_c 11.6065 _cell_angle_alpha 111.6327 _cell_angle_beta 97.51 _cell_angle_gamma 97.337 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.450156430 0.328745330 0.735807950 O2 O 0.287678210 0.099882080 1.086474520 O3 O 0.505912280 0.244602360 1.005861770 N1 N 0.161421520 0.165296670 0.809800190 N2 N 0.135255950 0.106543790 0.898052420 C1 C 0.028976540 0.209783190 0.627818270 C2 C 0.312311150 0.147847430 1.005328380 C3 C -0.019412440 0.143150680 0.719689080 C4 C 0.301507930 0.358751180 0.550666360 C5 C 0.261892430 0.298089510 0.640550680 C6 C 0.697451130 0.299198820 1.117323260 C7 C -0.267046110 0.054405950 0.710813930 C8 C -0.109618420 0.246135020 0.434073520 C9 C -0.151235420 0.185867410 0.522481440 C10 C 0.118835660 0.333543120 0.448866890 C11 C 0.888743670 0.412659070 1.101736340 H1 H 0.480458970 0.425714870 0.564123250 H2 H 0.770789860 0.202864060 1.124498470 H3 H 0.617660290 0.349514070 1.200489030 H4 H -0.253185130 0.225094440 0.354320460 H5 H -0.328483800 0.117128790 0.508555260 H6 H 0.154271660 0.381714870 0.380595000 H7 H 1.041568090 0.454480190 1.182106150 H8 H 0.812017180 0.508598340 1.096177220 H9 H 0.958906250 0.360269580 1.015606850 H10 H 0.396868440 0.276595060 0.789604030 H11 H -0.019941860 0.036849870 0.892464700 H12 H -0.409814080 0.068250240 0.645611040 H13 H -0.320260070 0.092088550 0.803306830 H14 H -0.264096020 -0.066729670 0.679742980 #END data_NPL2016_0K_HOFMAQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.5129 _cell_length_b 10.6611 _cell_length_c 14.6379 _cell_angle_alpha 90.0 _cell_angle_beta 107.17 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.211612350 0.349589830 0.097113200 S2 S 0.393821630 -0.355369240 0.005501000 C1 C 0.160970660 0.188250360 0.107428920 C2 C 0.215347360 0.088096850 0.063844420 C3 C 0.329332100 0.060905020 0.101193690 C4 C 0.378737980 -0.032322880 0.061600160 C5 C 0.316264370 -0.101709330 -0.017260250 C6 C 0.202629740 -0.074506160 -0.054734860 C7 C 0.152870460 0.019413680 -0.014921400 C8 C 0.368312230 -0.204294490 -0.060458980 C9 C 0.543291870 -0.345395580 0.072127310 C10 C 0.573379110 -0.253826520 0.154146920 C11 C 0.516247280 -0.253241570 0.223083680 C12 C 0.540524390 -0.164420240 0.295462770 C13 C 0.621363660 -0.071794050 0.300768900 C14 C 0.679604150 -0.073591910 0.233015920 C15 C 0.656004580 -0.163663190 0.160681390 C16 C 0.640625160 0.030847130 0.375674470 C17 C 0.552452500 0.132340180 0.344824530 C18 C 0.454236430 0.127017330 0.371212110 C19 C 0.368191260 0.212860760 0.334960620 C20 C 0.377707580 0.305740940 0.270684270 C21 C 0.477767890 0.313691640 0.246668080 C22 C 0.563619690 0.228489180 0.283181960 C23 C 0.280557720 0.389416890 0.224021660 H1 H 0.175810360 0.170928230 0.183624050 H2 H 0.070787120 0.188997470 0.073787070 H3 H 0.380056320 0.113377610 0.161544490 H4 H 0.467045460 -0.050605090 0.092084490 H5 H 0.152267370 -0.126959300 -0.115857610 H6 H 0.064416140 0.039151460 -0.045566710 H7 H 0.314171630 -0.228384630 -0.131427590 H8 H 0.448779210 -0.175010230 -0.068303270 H9 H 0.563297170 -0.441443980 0.097724420 H10 H 0.590643220 -0.325849670 0.021928060 H11 H 0.450212190 -0.320999670 0.217983720 H12 H 0.494089390 -0.164790780 0.347385360 H13 H 0.743213050 -0.003319750 0.235898270 H14 H 0.701306930 -0.162263140 0.107887400 H15 H 0.723793650 0.071269970 0.387015110 H16 H 0.638223080 -0.009057530 0.443818760 H17 H 0.444116160 0.054281410 0.419788280 H18 H 0.292223550 0.206417490 0.356053240 H19 H 0.486530400 0.384905320 0.196481990 H20 H 0.639599030 0.234822690 0.262124250 H21 H 0.217945030 0.387494850 0.262399070 H22 H 0.306752590 0.486571950 0.220823400 #END data_NPL2016_0K_HOFMAQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.8855 _cell_length_b 10.4652 _cell_length_c 16.4267 _cell_angle_alpha 90.0 _cell_angle_beta 91.9553 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.844230030 0.128616950 0.451563340 S2 S 0.132880380 0.349741290 0.474349850 C1 C 0.692049580 0.056498990 0.425209550 C2 C 0.585230250 0.147097410 0.429182340 C3 C 0.538120060 0.206645870 0.358830510 C4 C 0.439215830 0.290935100 0.362117220 C5 C 0.383812170 0.316594680 0.435680840 C6 C 0.429278580 0.254292180 0.505750210 C7 C 0.528055940 0.171291870 0.502589510 C8 C 0.281401700 0.412910740 0.439689210 C9 C 0.120063000 0.433340130 0.572910160 C10 C 0.214887890 0.390877550 0.635662630 C11 C 0.211661370 0.267652960 0.668448070 C12 C 0.306975840 0.223260540 0.719154670 C13 C 0.409884650 0.299366540 0.737480190 C14 C 0.410768350 0.424000730 0.707425620 C15 C 0.314617410 0.469105070 0.657229070 C16 C 0.518590280 0.245562350 0.786439920 C17 C 0.617982680 0.198756560 0.731071940 C18 C 0.631979590 0.068844820 0.715179820 C19 C 0.717180040 0.026188620 0.659737530 C20 C 0.790073400 0.112533020 0.618474970 C21 C 0.777905380 0.242738290 0.635715570 C22 C 0.693764830 0.284922060 0.691174160 C23 C 0.876709740 0.067162380 0.555270010 H1 H 0.700020150 0.019005850 0.363708650 H2 H 0.681254180 -0.024481300 0.466186500 H3 H 0.579578260 0.187937160 0.300878220 H4 H 0.404904700 0.337082500 0.306721620 H5 H 0.386949850 0.270507440 0.563290560 H6 H 0.560939020 0.124864000 0.557896850 H7 H 0.263017780 0.455512330 0.379957000 H8 H 0.307140480 0.490020360 0.481636700 H9 H 0.124193830 0.536174220 0.562542110 H10 H 0.027120490 0.410103610 0.591087270 H11 H 0.135346530 0.205096300 0.652104350 H12 H 0.303511990 0.126716470 0.742988770 H13 H 0.487887240 0.486263650 0.722306800 H14 H 0.318178550 0.565753820 0.633546950 H15 H 0.556380200 0.319194950 0.827406470 H16 H 0.488191330 0.166790370 0.824398640 H17 H 0.574737190 0.000063020 0.745574170 H18 H 0.725597350 -0.075342660 0.647775960 H19 H 0.832851780 0.311328770 0.603494340 H20 H 0.685219570 0.386453320 0.702694550 H21 H 0.879707700 -0.037016900 0.553172850 H22 H 0.970225880 0.100868260 0.568757780 #END data_NPL2016_0K_HOFNOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1964 _cell_length_b 7.6989 _cell_length_c 13.5818 _cell_angle_alpha 90.0 _cell_angle_beta 90.4853 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.025908470 0.676883480 0.234056210 O2 O -0.536073240 0.969731720 0.209953890 C1 C -0.243560330 0.874352410 0.132579820 C2 C -0.065740490 0.688450840 0.185524880 C3 C -0.117337190 0.533402520 0.130079640 C4 C -0.244654280 0.556131620 0.089745790 C5 C -0.268327110 0.740048430 0.049094950 C6 C -0.399697850 0.753528510 0.014063480 C7 C -0.492285960 0.739134420 0.096809550 C8 C -0.464150540 0.866554320 0.178822060 C9 C -0.336356100 0.857359780 0.216602270 C10 C -0.247710840 1.062222900 0.093503970 C11 C -0.165055780 1.094003130 0.006225880 C12 C -0.188339520 0.962729050 -0.076573590 C13 C -0.184399140 0.775543670 -0.038573370 N1 N -0.123689610 0.843572440 0.173322970 H1 H -0.087089640 0.942637750 0.212161280 H2 H -0.110934630 0.422120930 0.179609530 H3 H -0.054571590 0.507259900 0.070608380 H4 H -0.308098530 0.526336930 0.147905930 H5 H -0.261418300 0.461381510 0.031159270 H6 H -0.414266970 0.876457330 -0.024213650 H7 H -0.416020090 0.651268600 -0.040350430 H8 H -0.582353960 0.764871770 0.069308530 H9 H -0.491497030 0.607910930 0.127998200 H10 H -0.323080490 0.733026540 0.254080190 H11 H -0.322527170 0.960316360 0.270751340 H12 H -0.339822980 1.093838960 0.072939080 H13 H -0.225042450 1.149903730 0.154428780 H14 H -0.176828860 1.226711150 -0.020812740 H15 H -0.072055850 1.082598610 0.030960610 H16 H -0.121873500 0.978458670 -0.134450500 H17 H -0.275039700 0.990008130 -0.111173820 H18 H -0.092452040 0.747481860 -0.016395030 H19 H -0.206941220 0.684772970 -0.097961490 #END data_NPL2016_0K_HOFNOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.1674 _cell_length_b 8.4231 _cell_length_c 23.6336 _cell_angle_alpha 90.0 _cell_angle_beta 99.5993 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.351475960 0.750573710 0.210250830 O2 O 0.501804130 0.353040930 0.448219260 C1 C 0.409683610 0.693102680 0.364168150 C2 C 0.331427300 0.737659610 0.258815340 C3 C 0.213497500 0.716573500 0.270898730 C4 C 0.203682930 0.648867790 0.330043730 C5 C 0.290352320 0.717757850 0.378932920 C6 C 0.280911390 0.632182210 0.435816590 C7 C 0.315651980 0.456405910 0.438743060 C8 C 0.428655480 0.432587430 0.421026640 C9 C 0.441043000 0.514433580 0.365257510 C10 C 0.498124870 0.784668710 0.405882590 C11 C 0.471313170 0.961415090 0.408994120 C12 C 0.357318620 0.985238050 0.426869200 C13 C 0.266890130 0.896860400 0.385857230 N1 N 0.412659320 0.754388080 0.306145070 H1 H 0.490458960 0.764255990 0.296523960 H2 H 0.169112580 0.643130450 0.236469170 H3 H 0.175202650 0.834330400 0.265178770 H4 H 0.120125980 0.671991370 0.339525790 H5 H 0.212022910 0.519866160 0.328798700 H6 H 0.331528170 0.694015430 0.471586960 H7 H 0.194604650 0.642132110 0.442946860 H8 H 0.318300890 0.408251770 0.481785390 H9 H 0.255331680 0.385815920 0.409443380 H10 H 0.385511180 0.453712190 0.330794910 H11 H 0.526424390 0.499347720 0.357585680 H12 H 0.506033500 0.731135950 0.448543530 H13 H 0.579130100 0.767484910 0.392278260 H14 H 0.471394920 1.015845050 0.366963290 H15 H 0.536449910 1.020423470 0.439208220 H16 H 0.360072360 0.944150670 0.471034380 H17 H 0.336456730 1.111556570 0.426777810 H18 H 0.257947810 0.954647940 0.343960820 H19 H 0.186196870 0.908351180 0.400227980 #END data_NPL2016_0K_HOFWAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2247 _cell_length_b 7.0923 _cell_length_c 24.4567 _cell_angle_alpha 90.0 _cell_angle_beta 104.2548 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.075173820 0.316058100 0.894720000 N2 N 0.231258010 0.200519420 0.968850090 N3 N 0.238641100 0.417340740 0.751832350 N4 N 0.397943350 0.299426840 0.827486680 N5 N 0.316375020 0.514341420 0.635402400 N6 N 0.549763350 0.341635700 0.746253860 C1 C -0.000449650 0.371923490 0.858914680 C2 C -0.005520630 0.429318990 0.803289410 C3 C 0.072686600 0.427805540 0.784502860 C4 C 0.153859710 0.369128970 0.821656530 C5 C 0.238324190 0.364483070 0.804354060 C6 C 0.319412600 0.304459990 0.842865970 C7 C 0.317921520 0.247687560 0.899574360 C8 C 0.396991220 0.187729590 0.938544630 C9 C 0.391458090 0.135440540 0.991854610 C10 C 0.306701780 0.144551660 1.004801550 C11 C 0.151888810 0.313962880 0.876897660 C12 C 0.235778670 0.251863990 0.916740100 C13 C 0.316756960 0.411886490 0.736979470 C14 C 0.397592960 0.352052500 0.775370510 C15 C 0.316542400 0.468673140 0.680693520 C16 C 0.481911230 0.346274910 0.759231550 H1 H -0.060960310 0.371582420 0.874951360 H2 H -0.069618050 0.473455240 0.776130040 H3 H 0.073577770 0.470261200 0.742151730 H4 H 0.460138990 0.184097440 0.925766440 H5 H 0.450625920 0.088315240 1.023255810 H6 H 0.300166620 0.104249500 1.046479580 N7 N 0.007347120 0.893283070 0.866897170 N8 N 0.163912180 0.872806240 0.831290430 N9 N 0.160901490 0.632519730 1.046938190 N10 N 0.320693560 0.611589050 1.010598770 N11 N 0.231634170 0.455865080 1.180328780 N12 N 0.465718980 0.425199090 1.127089320 C17 C -0.068505860 0.903318360 0.884037500 C18 C -0.076109020 0.846218270 0.937639380 C19 C -0.000302580 0.775262640 0.974920130 C20 C 0.081058650 0.763108860 0.957782610 C21 C 0.163072940 0.689723690 0.995100920 C22 C 0.244409810 0.679071660 0.976601290 C23 C 0.245627410 0.741589590 0.920357350 C24 C 0.325010310 0.732762820 0.900923980 C25 C 0.322102950 0.794195460 0.847058560 C26 C 0.239595860 0.863044190 0.813961920 C27 C 0.081736350 0.824336520 0.902868720 C28 C 0.165884010 0.813330420 0.883730600 C29 C 0.236802650 0.565877980 1.080318140 C30 C 0.317887170 0.555256560 1.061877080 C31 C 0.233933600 0.504927900 1.135737610 C32 C 0.399809250 0.483200730 1.098012600 H7 H -0.127087840 0.959851000 0.853714150 H8 H -0.140251260 0.858181690 0.949025310 H9 H -0.001429900 0.728716260 1.016870870 H10 H 0.386332560 0.678065090 0.928669580 H11 H 0.381608950 0.790020850 0.830307970 H12 H 0.235156560 0.912498700 0.771318910 #END data_NPL2016_0K_HOFWAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 14.035 _cell_length_b 16.4144 _cell_length_c 5.3384 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.575743510 0.333028570 0.892314010 N2 N 0.783922350 0.335134710 1.609746940 N3 N 0.928666750 0.374994640 2.108375700 N4 N 0.575718540 0.166369810 0.893207750 N5 N 0.783907850 0.165055180 1.610641720 N6 N 0.928642590 0.125739270 2.109691910 C1 C 0.626957610 0.294581070 1.069041470 C2 C 0.679986580 0.337487300 1.251563430 C3 C 0.678665720 0.423041450 1.246510510 C4 C 0.625864930 0.461747200 1.064329030 C5 C 0.575641370 0.413682720 0.891502410 C6 C 0.734189030 0.293292070 1.438598270 C7 C 0.832968000 0.293338910 1.778993580 C8 C 0.886004290 0.338584560 1.961508000 C9 C 0.626944460 0.205004960 1.069511200 C10 C 0.679971760 0.162304950 1.252493110 C11 C 0.678621940 0.076742900 1.248328450 C12 C 0.625812400 0.037838720 1.066575890 C13 C 0.575593980 0.085719230 0.893242300 C14 C 0.734179200 0.206708740 1.439046120 C15 C 0.832958160 0.207037580 1.779442900 C16 C 0.885986390 0.161990210 1.962436940 H1 H 0.719043200 0.456359180 1.385470550 H2 H 0.622763710 0.527555010 1.053273400 H3 H 0.533375890 0.442421640 0.745664670 H4 H 0.718989530 0.043561930 1.387620580 H5 H 0.622698190 -0.027981520 1.056223430 H6 H 0.533315530 0.056826620 0.747718890 #END data_NPL2016_0K_HOHRIF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.8627 _cell_length_b 14.4533 _cell_length_c 8.1002 _cell_angle_alpha 90.0 _cell_angle_beta 112.9585 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.473400290 0.676085900 0.228415140 O2 O 0.915433200 0.545932650 0.728758920 N1 N 0.662483710 0.533423920 0.419280060 N2 N 0.749049380 0.460523330 0.500945480 N3 N 1.134789880 0.226850340 0.855995370 C1 C 0.876548160 0.472750250 0.652565890 C2 C 0.970354890 0.313977910 0.604714140 C3 C 0.962721040 0.384910050 0.717724460 C4 C 0.445683950 0.585617230 0.178513030 C5 C 0.545040400 0.514989950 0.282202810 C6 C 1.045593100 0.375710210 0.901062720 C7 C 0.265744670 0.671385180 -0.018702020 C8 C 0.363552860 0.726959900 0.107774820 C9 C 1.057668360 0.237070270 0.680345740 C10 C 0.318936100 0.579222270 0.026878820 C11 C 1.128065370 0.295703800 0.962954870 H1 H 0.370580600 0.800548590 0.130081730 H2 H 1.066375400 0.181243800 0.595257000 H3 H 0.716477240 0.395527550 0.454711100 H4 H 1.044918030 0.430697670 0.991401920 H5 H 1.192313780 0.286315340 1.105263030 H6 H 0.168333000 0.693270240 -0.130152890 H7 H 0.913495660 0.318593680 0.460378110 H8 H 0.514198370 0.444157920 0.233441200 H9 H 0.270229060 0.516360180 -0.042732440 #END data_NPL2016_0K_HOHRIF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5663 _cell_length_b 5.4891 _cell_length_c 27.1995 _cell_angle_alpha 90.0 _cell_angle_beta 89.8453 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.108415180 0.589265390 0.080455770 O2 O 0.127399690 0.981001020 0.247515550 C1 C 0.132530620 0.392377070 0.159233850 C2 C 0.129955400 0.383518700 0.106442240 C3 C 0.145953980 0.193358940 0.074674110 C4 C 0.132906210 0.288221570 0.026303210 C5 C 0.110508590 0.528375020 0.032087970 C6 C 0.122392080 0.774662920 0.262904820 C7 C 0.119085240 0.717646280 0.316993830 C8 C 0.076989510 0.507662400 0.337005220 C9 C 0.077068060 0.478611240 0.387877780 C10 C 0.154613730 0.842528090 0.399502150 C11 C 0.157722460 0.889903740 0.349318010 N1 N 0.119605560 0.589997160 0.183489280 N2 N 0.119303870 0.569926190 0.233185750 N3 N 0.115435080 0.640668740 0.418992790 H1 H 0.145424300 0.216652050 0.177305170 H2 H 0.164409900 0.009010240 0.084798080 H3 H 0.139498800 0.191403010 -0.008018240 H4 H 0.094579350 0.673830870 0.006777130 H5 H 0.041996400 0.371152500 0.314180800 H6 H 0.044233330 0.317561570 0.404349310 H7 H 0.184868850 0.972854460 0.425421310 H8 H 0.188825600 1.056840020 0.334893630 H9 H 0.131117900 0.403845970 0.248582720 O3 O 0.391591170 0.089924530 0.081204180 O4 O 0.373647360 0.481731540 0.248341260 C12 C 0.367869970 -0.106744750 0.160100580 C13 C 0.370020080 -0.115646620 0.107299150 C14 C 0.353636380 -0.305771440 0.075614190 C15 C 0.366448040 -0.211062230 0.027181150 C16 C 0.389100760 0.028979820 0.032851720 C17 C 0.378425700 0.275375430 0.263720690 C18 C 0.380998020 0.218204150 0.317804340 C19 C 0.423207190 0.008615500 0.337809050 C20 C 0.422406200 -0.020730750 0.388674540 C21 C 0.343928330 0.342132260 0.400295120 C22 C 0.341518630 0.389804150 0.350120730 N4 N 0.381417090 0.090665560 0.184304270 N5 N 0.381779720 0.070595420 0.234004720 N6 N 0.383217110 0.140654710 0.419782560 H10 H 0.354653310 -0.282275340 0.178226290 H11 H 0.335072660 -0.489992690 0.085831790 H12 H 0.359528570 -0.307891440 -0.007105040 H13 H 0.405007030 0.174295770 0.007461440 H14 H 0.458809840 -0.127301770 0.314980190 H15 H 0.455322960 -0.181451240 0.405149010 H16 H 0.312992230 0.471900640 0.426211320 H17 H 0.310308900 0.556459180 0.335705080 H18 H 0.369527810 -0.095286060 0.249440110 #END data_NPL2016_0K_HORTAJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 9.8869 _cell_length_b 9.8869 _cell_length_c 23.7652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.389908200 0.829987580 0.033033290 S2 S 0.255779130 0.914248940 -0.132391580 O1 O 0.264271490 0.814630750 -0.177152900 O2 O 0.310232050 1.051561600 -0.141154380 N1 N 0.324069910 0.842479860 -0.075166450 N2 N 0.314841120 1.046666890 -0.022520530 C1 C 0.335222420 0.913208720 -0.029376920 C2 C 0.369705360 0.653411080 0.012647240 C3 C 0.082257320 0.936214700 -0.111758150 C4 C 0.010228330 0.825707250 -0.091162470 C5 C -0.123649300 0.843020810 -0.075110230 C6 C -0.187152310 0.969157780 -0.079595120 C7 C -0.112793530 1.077919230 -0.100853210 C8 C 0.021750110 1.062476130 -0.116829390 C9 C -0.331699300 0.987568350 -0.061019820 H1 H 0.295952600 1.107142480 -0.055955800 H2 H 0.316364930 1.088826980 0.016002880 H3 H 0.457529930 0.619038550 -0.010879730 H4 H 0.278904080 0.642645320 -0.012707680 H5 H 0.360469090 0.596837280 0.051815910 H6 H 0.058434650 0.727658030 -0.088187710 H7 H -0.180257370 0.757277010 -0.059132460 H8 H -0.160714070 1.176067770 -0.105085730 H9 H 0.079572430 1.146431060 -0.133417020 H10 H -0.389486270 0.894158600 -0.065737740 H11 H -0.381998870 1.066754770 -0.085251310 H12 H -0.336290560 1.016739390 -0.016603160 #END data_NPL2016_0K_HORTAJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.155 _cell_length_b 5.723 _cell_length_c 14.1532 _cell_angle_alpha 90.0 _cell_angle_beta 117.6356 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.794373900 0.173418230 0.060890420 S2 S 0.581343270 -0.039607250 0.158075570 O1 O 0.816367750 0.418367500 0.055097400 O2 O 0.875858130 0.006223320 0.119193900 N1 N 0.710584660 0.165409960 0.107041830 N2 N 0.719800530 -0.247433140 0.126418230 C1 C 0.725046990 0.059542490 -0.071724780 C2 C 0.644701160 0.188108360 -0.146029590 C3 C 0.589934690 0.100447780 -0.248454360 C4 C 0.614787970 -0.113091270 -0.278309500 C5 C 0.696270760 -0.237141640 -0.202484360 C6 C 0.751689370 -0.152256190 -0.099269650 C7 C 0.556582510 -0.203369800 -0.390596860 C8 C 0.681586070 -0.034905860 0.125595370 C9 C 0.532837700 0.255858870 0.120127870 H1 H 0.784238440 -0.264657770 0.122014180 H2 H 0.687590230 -0.393758010 0.135286350 H3 H 0.626028550 0.354546740 -0.123557550 H4 H 0.527171680 0.199473320 -0.306522000 H5 H 0.716925340 -0.402132840 -0.224423620 H6 H 0.815819630 -0.246265800 -0.041021650 H7 H 0.478530060 -0.150602420 -0.425574040 H8 H 0.559668050 -0.393693810 -0.393284840 H9 H 0.586973790 -0.133973820 -0.441594330 H10 H 0.456385330 0.250729720 0.107901220 H11 H 0.534341650 0.302793720 0.046466810 H12 H 0.577307690 0.379333320 0.182548710 #END data_NPL2016_0K_HORTUE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9359 _cell_length_b 7.2921 _cell_length_c 6.802 _cell_angle_alpha 90.0 _cell_angle_beta 105.2847 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.402718860 0.164272090 0.669228210 N2 N 0.510396310 0.000477030 0.761391030 N3 N 0.404270500 -0.162659660 0.630418620 C1 C 0.436697850 0.000700860 0.684502110 C2 C 0.332064470 -0.159381670 0.555876030 C3 C 0.290061140 0.001158910 0.531490120 C4 C 0.330566380 0.161419220 0.593387300 C5 C 0.209816510 0.001201840 0.449139700 C6 C 0.175505110 -0.118784740 0.291816870 C7 C 0.099774460 -0.119723460 0.215366780 C8 C 0.056687210 0.000083490 0.293526980 C9 C 0.090049510 0.120370980 0.449465810 C10 C 0.165735520 0.120425980 0.527016190 H1 H 0.537098980 0.118916250 0.803838590 H2 H 0.538220950 -0.118136080 0.775998300 H3 H 0.305715570 -0.291585870 0.515615590 H4 H 0.303257570 0.293775330 0.577880710 H5 H 0.208593670 -0.209474680 0.226448820 H6 H 0.074390170 -0.213188240 0.093248380 H7 H -0.002309190 -0.000331050 0.233553450 H8 H 0.056987710 0.213330710 0.512281490 H9 H 0.190931950 0.211323580 0.651852380 #END data_NPL2016_0K_HORTUE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.6315 _cell_length_b 5.5176 _cell_length_c 26.995 _cell_angle_alpha 90.0 _cell_angle_beta 97.0521 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.254214650 1.041743930 0.446989980 N2 N 0.206108470 1.048207340 0.496761240 N3 N 0.206795080 0.732259230 0.440970390 C1 C 0.223002310 0.936495500 0.460555780 C2 C 0.223261500 0.629592250 0.404767760 C3 C 0.255806070 0.719911630 0.386730140 C4 C 0.269791400 0.932804860 0.410735060 C5 C 0.273429890 0.603418820 0.345890510 C6 C 0.259629720 0.383871630 0.324503500 C7 C 0.275951920 0.275599660 0.285874110 C8 C 0.306672160 0.383138340 0.267267300 C9 C 0.320741110 0.600960880 0.287902220 C10 C 0.304354700 0.709357050 0.326463740 H1 H 0.185435850 0.962056920 0.511902670 H2 H 0.219579260 1.186955840 0.515384150 H3 H 0.209569380 0.466080480 0.389278670 H4 H 0.295044050 1.020027640 0.400593270 H5 H 0.235954600 0.293807110 0.338140530 H6 H 0.264575190 0.105955280 0.270313720 H7 H 0.319412470 0.298717830 0.237168430 H8 H 0.344582860 0.687954800 0.273851610 H9 H 0.315908410 0.879632760 0.341203910 N4 N 0.026990720 0.843438670 0.454150940 N5 N 0.042065570 1.198969960 0.496948620 N6 N 0.086253570 1.043000400 0.450001430 C11 C 0.052164370 1.022063600 0.466155480 C12 C 0.095184220 0.871676700 0.418983120 C13 C 0.071670830 0.675408930 0.403417980 C14 C 0.037070810 0.675597870 0.423142250 C15 C 0.081744840 0.491024750 0.367690190 C16 C 0.119620080 0.445157670 0.361448110 C17 C 0.129040510 0.276050740 0.326853400 C18 C 0.100852940 0.147916450 0.297547780 C19 C 0.063117050 0.191959610 0.303118240 C20 C 0.053682980 0.362198600 0.337483690 H10 H 0.062154800 1.312772360 0.512608740 H11 H 0.018803520 1.175610750 0.514050110 H12 H 0.122366490 0.893250170 0.405192090 H13 H 0.016848610 0.529969900 0.414288610 H14 H 0.142049600 0.538377630 0.384663530 H15 H 0.158539560 0.243311860 0.323006390 H16 H 0.108198220 0.015825130 0.270638940 H17 H 0.040860210 0.095201080 0.280242960 H18 H 0.024123390 0.398527680 0.340112860 N7 N 0.094118020 0.548239030 0.546705980 N8 N 0.142160320 0.483352150 0.498254310 N9 N 0.145341530 0.829172260 0.546599350 C21 C 0.126630200 0.625383970 0.531494580 C22 C 0.130339590 0.961024600 0.580277220 C23 C 0.097227440 0.898415240 0.600483200 C24 C 0.080188340 0.684846560 0.580561090 C25 C 0.080581780 1.051991710 0.636986490 C26 C 0.102007950 1.232059400 0.664173510 C27 C 0.086120370 1.381298530 0.697479720 C28 C 0.048284220 1.355281800 0.704593910 C29 C 0.026545210 1.178442460 0.677769390 C30 C 0.042388990 1.030033430 0.644277660 H19 H 0.163357570 0.552084120 0.481230920 H20 H 0.126366350 0.348066020 0.481746100 H21 H 0.145207760 1.128031330 0.591202250 H22 H 0.054244640 0.618510500 0.593036090 H23 H 0.131710310 1.252929120 0.660240340 H24 H 0.103465370 1.517793000 0.718119650 H25 H 0.035901070 1.471410180 0.730594760 H26 H -0.003033870 1.157024130 0.682571120 H27 H 0.024518370 0.898496680 0.623016840 #END data_NPL2016_0K_HUDCOZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.2882 _cell_length_b 5.427 _cell_length_c 38.4735 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.805903220 0.723720280 0.313058370 O1 O 0.766851600 0.888218320 0.384738250 C1 C 0.727347740 1.193092510 0.463054110 C2 C 0.795740520 1.372151890 0.462300390 C3 C 0.852370660 1.397819520 0.489550320 C4 C 0.844848820 1.244775630 0.519399490 C5 C 0.780905540 1.069469920 0.521025740 C6 C 0.720336970 1.036925440 0.493178700 C7 C 0.655084960 0.857503700 0.494347480 C8 C 0.596254400 0.825884380 0.466997060 C9 C 0.529708250 0.641560310 0.468205440 C10 C 0.472339570 0.611469360 0.441357860 C11 C 0.478085640 0.765503550 0.411550780 C12 C 0.540807670 0.944173190 0.409361500 C13 C 0.602465870 0.981699910 0.436746810 C14 C 0.668220200 1.163281850 0.435335420 C15 C 0.673920730 1.333159380 0.405247440 C16 C 0.704044070 1.281448380 0.373425870 C17 C 0.742780950 1.040135090 0.363392400 C18 C 0.752244140 0.992387160 0.325912070 C19 C 0.721691760 1.121401630 0.297549810 C20 C 0.741891190 1.006394830 0.265468140 C21 C 0.787373300 0.791004550 0.269895510 H1 H 0.803088970 1.486525990 0.439422870 H2 H 0.903957880 1.534570460 0.488410390 H3 H 0.890481570 1.267283220 0.540720280 H4 H 0.775095430 0.950668660 0.543577120 H5 H 0.650027090 0.739498340 0.517027050 H6 H 0.525914280 0.525144410 0.491068830 H7 H 0.422253190 0.470426510 0.442594540 H8 H 0.432196040 0.740108250 0.390378200 H9 H 0.544517240 1.059636690 0.386492440 H10 H 0.650391410 1.519810160 0.409848810 H11 H 0.702068780 1.424251990 0.353743180 H12 H 0.685436050 1.291770840 0.299610690 H13 H 0.723677020 1.079200720 0.240326320 H14 H 0.811221290 0.667820560 0.250014050 S2 S 0.455361930 0.255286170 0.278560310 O2 O 0.479239770 0.417934070 0.205595050 C22 C 0.526342490 0.664711410 0.126963300 C23 C 0.453555570 0.829318980 0.126266950 C24 C 0.395619930 0.828361530 0.099217820 C25 C 0.406239650 0.661320840 0.071055100 C26 C 0.474483480 0.498979770 0.070883980 C27 C 0.536505350 0.494103480 0.098596780 C28 C 0.606097500 0.327843260 0.098969670 C29 C 0.666208790 0.322943530 0.126225520 C30 C 0.737078220 0.151695950 0.126712330 C31 C 0.795630840 0.147923540 0.153488960 C32 C 0.786759600 0.316649790 0.181548280 C33 C 0.719868250 0.483561610 0.182103270 C34 C 0.656910750 0.493879550 0.154689330 C35 C 0.586949700 0.662582870 0.154472300 C36 C 0.578486710 0.847154520 0.182739920 C37 C 0.546215420 0.808473030 0.214565210 C38 C 0.507886970 0.569667020 0.226044570 C39 C 0.505736300 0.523842370 0.263729120 C40 C 0.540860560 0.656395030 0.290904530 C41 C 0.526833640 0.544076720 0.323686890 C42 C 0.481333760 0.327292410 0.320959230 H15 H 0.444066700 0.954044310 0.147908090 H16 H 0.340623540 0.954387390 0.099237070 H17 H 0.359523080 0.662738820 0.049869270 H18 H 0.482681880 0.369614000 0.049645160 H19 H 0.613517630 0.198934510 0.077611980 H20 H 0.743205500 0.023631360 0.105207580 H21 H 0.849012300 0.016531110 0.153541460 H22 H 0.833576400 0.311857190 0.202693390 H23 H 0.713669460 0.610148990 0.203684960 H24 H 0.602865440 1.031052020 0.176819240 H25 H 0.546853970 0.958353430 0.233197960 H26 H 0.576054160 0.827426350 0.287469390 H27 H 0.549281640 0.619688780 0.348112850 H28 H 0.461555630 0.205435060 0.341690670 #END data_NPL2016_0K_HUDCOZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.5823 _cell_length_b 15.4095 _cell_length_c 18.324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.768103850 0.820940200 0.973780520 O1 O 0.634785040 0.741007300 0.833068850 C1 C 0.621023590 0.622785530 0.659830310 C2 C 0.614919430 0.689401060 0.605687520 C3 C 0.450543060 0.687846000 0.550410930 C4 C 0.279008730 0.619858940 0.545790560 C5 C 0.276492270 0.555498700 0.596999660 C6 C 0.445430660 0.554554880 0.655447660 C7 C 0.443581460 0.489701390 0.708510740 C8 C 0.608699610 0.489100540 0.765655550 C9 C 0.605454090 0.422589710 0.819877830 C10 C 0.767815530 0.421944660 0.875550660 C11 C 0.944897900 0.488028360 0.879966140 C12 C 0.954019040 0.552864570 0.829185730 C13 C 0.786404160 0.556748730 0.770400970 C14 C 0.788768380 0.622992730 0.717265330 C15 C 0.973750120 0.691769540 0.718486820 C16 C 1.002235510 0.754564000 0.768216780 C17 C 0.839862860 0.768344100 0.831527570 C18 C 0.941265980 0.814627260 0.894688900 C19 C 1.154420670 0.858669860 0.902981940 C20 C 1.180437680 0.896738690 0.972936280 C21 C 0.986227730 0.881311870 1.016834480 H1 H 0.741104460 0.742580510 0.609465070 H2 H 0.449147390 0.739112060 0.509915830 H3 H 0.149508450 0.619854200 0.501729170 H4 H 0.144956830 0.503794510 0.594339180 H5 H 0.310355910 0.438555570 0.705394200 H6 H 0.470003290 0.372371110 0.815750240 H7 H 0.763014530 0.371176150 0.916452090 H8 H 1.073858900 0.486781870 0.924171780 H9 H 1.090244240 0.602498760 0.833355600 H10 H 1.100784510 0.690328090 0.673401370 H11 H 1.153212940 0.798298240 0.762556490 H12 H 1.288333850 0.863483470 0.860575350 H13 H 1.335275720 0.933688520 0.990028420 H14 H 0.959688770 0.902172560 1.072481500 #END data_NPL2016_0K_HUDHUK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.7871 _cell_length_b 16.7035 _cell_length_c 7.8815 _cell_angle_alpha 90.0 _cell_angle_beta 114.7005 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.201507910 0.309733860 0.818950380 N2 N 0.156360820 0.297164160 0.633738150 N3 N 0.029452030 0.291398290 0.045483730 C1 C 0.178580960 0.237336420 0.541907090 C2 C 0.126511150 0.233942040 0.335183670 C3 C 0.173066650 0.361667130 0.896599150 C4 C 0.213962120 0.380968140 1.091890500 C5 C 0.075338880 0.295709820 0.229159020 C6 C 0.130820090 0.164353720 0.241382490 C7 C 0.193548220 0.434966890 1.196928340 C8 C 0.033514270 0.223808980 -0.040873750 C9 C 0.307794080 0.369312600 1.379364500 C10 C 0.083505940 0.159055700 0.050460660 C11 C 0.254591490 0.426961660 1.384149250 O1 O 0.284081520 0.340756320 1.203192960 O2 O 0.235172880 0.191289110 0.619857070 H1 H 0.103131030 0.328619660 0.568539340 H2 H 0.115607270 0.394814820 0.818804870 H3 H 0.072001540 0.352554600 0.292740810 H4 H 0.171279680 0.116484570 0.320726850 H5 H 0.141090720 0.474868020 1.146271990 H6 H -0.004732020 0.221557200 -0.190127690 H7 H 0.362873740 0.342890570 1.483916790 H8 H 0.084977590 0.105974410 -0.027005380 H9 H 0.258538280 0.459778950 1.505324030 N4 N 0.453827870 0.787340240 0.414611010 N5 N 0.407930140 0.852908740 0.333604330 N6 N 0.260691270 1.040321340 0.000077760 C12 C 0.444378230 0.927848570 0.357438710 C13 C 0.385682290 0.993396240 0.252437630 C14 C 0.413783460 0.722639150 0.406713660 C15 C 0.454309730 0.647820150 0.479782440 C16 C 0.312015590 0.981447620 0.093405700 C17 C 0.407645560 1.071976780 0.313557840 C18 C 0.422419440 0.575102650 0.497422730 C19 C 0.281985840 1.114852150 0.063272700 C20 C 0.559971430 0.568038570 0.620684660 C21 C 0.354822490 1.133721970 0.218026690 C22 C 0.491404910 0.523377000 0.589575020 O3 O 0.538627900 0.643692880 0.555300820 O4 O 0.516843370 0.940328550 0.454261670 H10 H 0.345264080 0.848228300 0.273982400 H11 H 0.345964750 0.720125090 0.342254980 H12 H 0.293916050 0.921962490 0.034596890 H13 H 0.465548010 1.082527770 0.433572150 H14 H 0.357733400 0.560848060 0.451175190 H15 H 0.238998430 1.161688470 -0.014186070 H16 H 0.625320670 0.555542350 0.684135480 H17 H 0.369406090 1.195425870 0.261572250 H18 H 0.490147540 0.461451760 0.626698970 #END data_NPL2016_0K_HUDHUK03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.0201 _cell_length_b 10.4467 _cell_length_c 11.4594 _cell_angle_alpha 82.2691 _cell_angle_beta 89.3412 _cell_angle_gamma 81.6136 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.599543650 0.966475290 0.723485980 O2 O 1.102718790 1.068941710 0.589297150 N1 N 0.312167230 1.254691640 0.958944110 N2 N 0.709429290 1.133074610 0.779178620 N3 N 0.833335180 1.109711180 0.712876080 C1 C 0.218535980 1.167402680 0.986132140 C2 C 0.238030730 1.044570340 0.948575190 C3 C 0.362038020 1.009980860 0.880836340 C4 C 0.463399760 1.098517690 0.853633600 C5 C 0.431025390 1.220107000 0.893740610 C6 C 0.595143320 1.057915410 0.778721550 C7 C 0.934591600 1.182474940 0.720552280 C8 C 1.072836760 1.167634550 0.656761820 C9 C 1.188667260 1.240042490 0.648805090 C10 C 1.296235980 1.181861430 0.572124280 C11 C 1.238216430 1.078953590 0.538844440 H1 H 0.123118430 1.197513150 1.039821590 H2 H 0.157437140 0.978249440 0.972008270 H3 H 0.383252410 0.916653270 0.847938640 H4 H 0.501597100 1.295508390 0.870830750 H5 H 0.922287190 1.260657410 0.776484580 H6 H 1.195640490 1.324149950 0.692569360 H7 H 1.401986930 1.212426080 0.545391230 H8 H 1.277340160 1.006542560 0.482678160 H9 H 0.705886710 1.201033990 0.835042570 O3 O 0.767858650 0.257943000 0.989245510 O4 O 0.432977280 0.514187590 0.671244970 N4 N 1.013363870 0.491480100 1.241378140 N5 N 0.710318450 0.480423710 0.964816800 N6 N 0.625981680 0.484819460 0.866597660 C12 C 1.051464890 0.381466590 1.315181120 C13 C 1.008427100 0.262188420 1.298886350 C14 C 0.919801250 0.257293620 1.201999340 C15 C 0.875806570 0.371744540 1.125021610 C16 C 0.927996830 0.485360010 1.148586630 C17 C 0.781225770 0.361887510 1.020476920 C18 C 0.572689290 0.598774070 0.815656240 C19 C 0.476963770 0.618943780 0.713410190 C20 C 0.416706590 0.731925770 0.644641080 C21 C 0.329865370 0.694070020 0.555332040 C22 C 0.344164740 0.561380100 0.575676680 H10 H 1.120254290 0.389062530 1.390390530 H11 H 1.044078010 0.175636510 1.360858190 H12 H 0.883414550 0.167728810 1.183571190 H13 H 0.903302340 0.576265680 1.089288770 H14 H 0.595680900 0.688411000 0.847522410 H15 H 0.432344390 0.829616010 0.657017670 H16 H 0.266005250 0.756840040 0.485495550 H17 H 0.300212770 0.489268780 0.532677430 H18 H 0.717660110 0.565976770 0.995482880 #END data_NPL2016_0K_HXACAN12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.3017 _cell_length_b 9.3797 _cell_length_c 11.4845 _cell_angle_alpha 90.0 _cell_angle_beta 97.4198 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.179779010 0.931761280 0.223292360 O2 O 0.344600540 0.494994220 -0.190883050 C1 C 0.143916940 0.839178110 0.131030320 C2 C -0.026760420 0.832350350 0.061091970 C3 C -0.053030940 0.737693080 -0.032712340 C4 C 0.089511860 0.648108590 -0.057889650 C5 C 0.261343720 0.656333490 0.011800360 C6 C 0.287278730 0.751228140 0.105221810 C7 C 0.177820510 0.484898280 -0.214394060 C8 C 0.090426230 0.390173280 -0.313752190 N1 N 0.053170390 0.552978120 -0.153492580 H1 H 0.065136280 0.973044510 0.239583900 H2 H -0.139017490 0.901492140 0.079017610 H3 H -0.186058210 0.733971450 -0.087075690 H4 H 0.373150100 0.589673960 -0.008769870 H5 H 0.419645040 0.758231690 0.159592130 H6 H -0.081061330 0.539662860 -0.184841530 H7 H 0.146040360 0.420247030 -0.394005160 H8 H -0.060149970 0.395479840 -0.329166110 H9 H 0.132004350 0.280186170 -0.293505980 #END data_NPL2016_0K_HXACAN31 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 12.0521 _cell_length_b 7.4689 _cell_length_c 17.1612 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.745104850 0.202282930 0.631958130 O2 O 0.605282780 0.293259560 0.997927150 N1 N 0.486096000 0.201514020 0.901890660 C1 C 0.679738230 0.200598090 0.697391840 C2 C 0.722083130 0.277203360 0.765210270 C3 C 0.660646910 0.278355720 0.833668190 C4 C 0.554348270 0.202545970 0.834995140 C5 C 0.511901850 0.126915860 0.766728420 C6 C 0.573848590 0.125505170 0.698432600 C7 C 0.513889010 0.242397960 0.977526300 C8 C 0.418355090 0.224871190 1.034880600 H1 H 0.697512570 0.184702020 0.587575740 H2 H 0.408163860 0.156880750 0.893266120 H3 H 0.804124400 0.336189620 0.763585530 H4 H 0.693912800 0.336563970 0.886202960 H5 H 0.429668220 0.067640840 0.766861300 H6 H 0.539879880 0.064503960 0.646214460 H7 H 0.383220120 0.357601380 1.045528800 H8 H 0.451266560 0.174884140 1.089850390 H9 H 0.352035590 0.136481640 1.014824900 #END data_NPL2016_0K_IBULIA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1291 _cell_length_b 14.4298 _cell_length_c 6.7905 _cell_angle_alpha 90.0 _cell_angle_beta 98.6788 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.014577700 0.662360930 0.293989550 O1 O 0.120014630 0.463423220 0.268007930 N1 N 0.302527640 0.418926010 0.069226460 C1 C 0.264887910 0.580593060 0.362479840 C2 C 0.379892390 0.580771370 0.362156170 C3 C 0.451392580 0.626600780 0.510499320 C4 C 0.408306410 0.673404740 0.660910780 C5 C 0.293815690 0.672942120 0.663669690 C6 C 0.221669590 0.626524440 0.516938340 C7 C 0.099132900 0.621807200 0.526423950 C8 C 0.095019140 0.611132330 0.112857950 C9 C 0.181868130 0.537797670 0.195436530 C10 C 0.235407120 0.501810520 0.018462020 C11 C 0.236439130 0.346642790 0.145874990 C12 C 0.187227930 0.384001820 0.323015960 C13 C 0.353805630 0.386994970 -0.098571610 H1 H 0.413892030 0.542705410 0.248141330 H2 H 0.540529920 0.625573610 0.508067730 H3 H 0.463397690 0.709670060 0.776153090 H4 H 0.259706840 0.708740690 0.781370100 H5 H 0.077067970 0.666701640 0.643495160 H6 H 0.073757200 0.551005560 0.551987250 H7 H 0.036060710 0.579834160 -0.005576090 H8 H 0.138903850 0.666913470 0.048650060 H9 H 0.167179970 0.487605370 -0.105118200 H10 H 0.288052530 0.555659490 -0.031739880 H11 H 0.290392960 0.287366550 0.192205230 H12 H 0.168157010 0.322547480 0.030499010 H13 H 0.132647450 0.332992300 0.377267220 H14 H 0.254645350 0.401435240 0.443952420 H15 H 0.406734690 0.441574750 -0.145314010 H16 H 0.291855670 0.367363450 -0.228407040 H17 H 0.406169090 0.326695020 -0.054240120 #END data_NPL2016_0K_IBULIA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9125 _cell_length_b 23.788 _cell_length_c 7.2571 _cell_angle_alpha 90.0 _cell_angle_beta 93.4603 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.283020690 0.505424840 0.179603820 O1 O 0.239307910 0.437592490 0.547368540 N1 N -0.017542210 0.346504690 0.592209390 C1 C 0.259837610 0.374744070 0.281952570 C2 C 0.212398160 0.318500190 0.249208060 C3 C 0.329000530 0.284431250 0.145970540 C4 C 0.494863570 0.306425150 0.073968900 C5 C 0.543927620 0.362437800 0.106570700 C6 C 0.428907290 0.396790960 0.210737940 C7 C 0.483352370 0.456943350 0.247797700 C8 C 0.077856170 0.465276710 0.262018160 C9 C 0.134261920 0.415073910 0.386950420 C10 C -0.054726690 0.388821150 0.449129530 C11 C 0.094891640 0.370486060 0.749618120 C12 C 0.280851750 0.395905140 0.685101570 C13 C -0.195814260 0.320578730 0.646192400 H1 H 0.086733850 0.300758400 0.309066610 H2 H 0.290139190 0.240759750 0.122557530 H3 H 0.585889420 0.280171280 -0.006897270 H4 H 0.672995810 0.379870280 0.050609190 H5 H 0.603308940 0.469570390 0.166182900 H6 H 0.522106850 0.463896290 0.393532680 H7 H -0.012029370 0.494054580 0.336692750 H8 H -0.007506140 0.449289630 0.141908950 H9 H -0.144712010 0.423406370 0.498874840 H10 H -0.134922260 0.369426680 0.331334850 H11 H 0.129550330 0.337216730 0.850352570 H12 H 0.011807360 0.403354730 0.818424350 H13 H 0.361669610 0.417215480 0.798360600 H14 H 0.371987510 0.362763020 0.630927970 H15 H -0.276016180 0.303425320 0.524539260 H16 H -0.291834880 0.350567850 0.712929920 H17 H -0.162115030 0.286196850 0.742649330 #END data_NPL2016_0K_IFUTOT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1303 _cell_length_b 8.5252 _cell_length_c 13.0736 _cell_angle_alpha 90.0 _cell_angle_beta 103.1548 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.006915960 0.406308960 0.630584920 N2 N -0.151184370 0.613339960 0.678734220 N3 N 0.150591760 0.754019500 0.784863750 C1 C -0.124735700 0.315271250 0.570636710 C2 C -0.103257150 0.152224690 0.571181290 C3 C -0.226203020 0.056422280 0.510807970 C4 C -0.373816010 0.121452430 0.450446590 C5 C -0.396021990 0.283423540 0.451023750 C6 C -0.273112540 0.380815850 0.510165090 C7 C -0.002036280 0.546732370 0.681095530 C8 C 0.149889940 0.620263680 0.734120750 C9 C -0.000248330 0.819684070 0.783514770 C10 C -0.148665250 0.749172900 0.730280280 H1 H 0.121738340 0.355321300 0.648054680 H2 H 0.010494300 0.100957910 0.619345660 H3 H -0.207031470 -0.069429220 0.511833510 H4 H -0.470396410 0.046897900 0.403905540 H5 H -0.510512820 0.335472310 0.404556440 H6 H -0.292114700 0.505919170 0.511197330 H7 H 0.271545450 0.566751860 0.734477070 H8 H -0.000491170 0.929822090 0.824885300 H9 H -0.270530040 0.802718990 0.728315880 #END data_NPL2016_0K_IFUTOT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7357 _cell_length_b 8.2142 _cell_length_c 11.0559 _cell_angle_alpha 90.0 _cell_angle_beta 114.2037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.361503020 0.484638960 0.568383590 N2 N 0.370927090 0.879151480 0.717847250 N3 N 0.187391950 0.681402520 0.517835880 C1 C 0.295981320 0.360466510 0.477148020 C2 C 0.379423990 0.238105620 0.461450720 C3 C 0.322893260 0.109277790 0.375069170 C4 C 0.182128600 0.100382020 0.301689190 C5 C 0.099519110 0.222283920 0.316623490 C6 C 0.154483480 0.351979120 0.403288690 C7 C 0.315302900 0.633384610 0.589769160 C8 C 0.406836050 0.734722390 0.691300610 C9 C 0.242067720 0.927532420 0.644291380 C10 C 0.152278170 0.828407220 0.545858870 H1 H 0.461602000 0.464888150 0.623687590 H2 H 0.489281130 0.244657240 0.517629510 H3 H 0.389258210 0.015979820 0.364734970 H4 H 0.137822430 0.000200100 0.233871690 H5 H -0.010147260 0.217219300 0.260036620 H6 H 0.090206850 0.446929830 0.413437740 H7 H 0.510884230 0.694688490 0.750514850 H8 H 0.211865080 1.046215840 0.665698170 H9 H 0.048074430 0.866902490 0.486805750 #END data_NPL2016_0K_IHEMIR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.1238 _cell_length_b 3.7112 _cell_length_c 15.2713 _cell_angle_alpha 90.0 _cell_angle_beta 108.3697 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351397460 0.526040260 0.625108940 C2 C 0.362986240 0.635430230 0.541397480 C3 C 0.270119900 0.595104510 0.459967220 C4 C 0.166077640 0.443534010 0.463224230 C5 C 0.154045730 0.334553650 0.547170120 C6 C 0.246424270 0.374894530 0.627813990 C7 C 0.450417420 0.565073480 0.711315100 C8 C 0.282541570 0.708679220 0.370559800 O1 O 0.449263800 0.464997010 0.786292460 O2 O 0.367206970 0.858047550 0.362221700 H1 H 0.443307620 0.753035490 0.537655500 H2 H 0.094387710 0.411360380 0.399763410 H3 H 0.073007780 0.218050170 0.549283150 H4 H 0.240049980 0.291281140 0.694014830 H5 H 0.528546870 0.694917890 0.702147430 H6 H 0.206098900 0.648177230 0.309509610 #END data_NPL2016_0K_IHEMIR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.7735 _cell_length_b 11.2596 _cell_length_c 15.3259 _cell_angle_alpha 90.0 _cell_angle_beta 97.2511 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.568898470 0.902044130 0.797840870 O2 O 0.799190970 0.893563000 0.391281360 C1 C 0.577557520 0.827305600 0.652683090 C2 C 0.654179310 0.854958550 0.568679100 C3 C 0.578137030 0.773186540 0.500249370 C4 C 0.424904580 0.663903660 0.516772940 C5 C 0.348020830 0.635838850 0.601028500 C6 C 0.422901990 0.717370060 0.668694290 C7 C 0.651443140 0.915106310 0.724815400 C8 C 0.657607780 0.802683920 0.410550520 H1 H 0.773118480 0.939483020 0.554733540 H2 H 0.365909660 0.600772420 0.463400290 H3 H 0.229447750 0.550872050 0.613457310 H4 H 0.364177250 0.698576730 0.734692430 H5 H 0.788838530 0.996917610 0.706524830 H6 H 0.577513200 0.733343890 0.360360850 #END data_NPL2016_0K_ILIMEV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,1/2-z 3 -x,-y,-z 4 1/2+x,-y,1/2+z _cell_length_a 13.4449 _cell_length_b 5.4912 _cell_length_c 16.4194 _cell_angle_alpha 90.0 _cell_angle_beta 110.2697 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485909320 0.221292130 0.649577490 C2 C 0.595448410 0.201555270 0.672729430 C3 C 0.639626690 -0.001290650 0.647401170 C4 C 0.573839580 -0.184073510 0.598224570 C5 C 0.464632100 -0.163564350 0.574671270 C6 C 0.419202060 0.038908740 0.600265130 C7 C 0.300519060 0.048224070 0.571855770 C8 C 0.250083710 0.241322930 0.607363610 C9 C 0.144020600 0.252198060 0.583331740 C10 C 0.081607550 0.423760830 0.613676770 C11 C -0.026268720 0.373299520 0.595228140 C12 C -0.089570540 0.528050720 0.623673120 C13 C -0.045596980 0.736037390 0.671383230 C14 C 0.061297250 0.787309200 0.689556470 C15 C 0.124875430 0.634233090 0.661245580 O1 O 0.247100940 -0.103926030 0.520981410 O2 O -0.194388720 0.483098130 0.608176980 H1 H 0.453391080 0.381381480 0.669488230 H2 H 0.646229910 0.344507730 0.710561270 H3 H 0.724955960 -0.016859090 0.665717940 H4 H 0.608006490 -0.342030830 0.578297850 H5 H 0.411907930 -0.302135770 0.536111700 H6 H 0.299729520 0.367556800 0.654591230 H7 H 0.100038880 0.113877890 0.537650490 H8 H -0.060327610 0.210546500 0.558568290 H9 H -0.095927820 0.854446290 0.692938940 H10 H 0.094996260 0.950054190 0.726022110 H11 H 0.207445120 0.679272710 0.674971630 H12 H -0.216874520 0.350189970 0.567668050 #END data_NPL2016_0K_ILIMEV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.885 _cell_length_b 7.3853 _cell_length_c 25.968 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344110870 0.740486920 0.325846320 C2 C 0.433003120 0.664841910 0.359736980 C3 C 0.453254480 0.739490800 0.405907220 C4 C 0.538716100 0.684212460 0.443220640 C5 C 0.529457670 0.748085640 0.493754660 C6 C 0.606788820 0.695883690 0.531275530 C7 C 0.695004080 0.579791020 0.518459570 C8 C 0.705071330 0.517108940 0.468005720 C9 C 0.628243670 0.568009870 0.430557300 C10 C 0.356097150 0.718217720 0.268723700 C11 C 0.453225110 0.649374540 0.245370530 C12 C 0.459849980 0.634815620 0.192017430 C13 C 0.369346540 0.687977530 0.161517720 C14 C 0.272247580 0.757046480 0.184467710 C15 C 0.265872940 0.772469790 0.237639910 O1 O 0.264783060 0.824999610 0.343661100 O2 O 0.591792320 0.763037850 0.579759620 H1 H 0.483203490 0.552919500 0.345673180 H2 H 0.398301270 0.849831620 0.417493480 H3 H 0.461523400 0.838181610 0.504558670 H4 H 0.755704340 0.539487940 0.547521140 H5 H 0.774266860 0.428083930 0.458128130 H6 H 0.638247320 0.520010760 0.391454710 H7 H 0.524763350 0.609495280 0.268524450 H8 H 0.535641330 0.582228280 0.174278940 H9 H 0.374448080 0.676044120 0.119979410 H10 H 0.201818780 0.798815540 0.160768060 H11 H 0.191794560 0.826606710 0.256373540 H12 H 0.649633940 0.714659230 0.601768740 #END data_NPL2016_0K_ILIMEV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 11.7543 _cell_length_b 13.2484 _cell_length_c 7.2863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.738305080 0.193419910 0.408424590 O2 O 0.415090570 0.659565700 0.378227610 C1 C 0.650403740 0.156343900 0.349487230 C2 C 0.553558260 0.221025950 0.292800160 C3 C 0.544303510 0.315340270 0.358182970 C4 C 0.454692220 0.388422100 0.317287100 C5 C 0.472204860 0.489165850 0.367560300 C6 C 0.391092600 0.562648370 0.327544880 C7 C 0.290191560 0.535699580 0.239584830 C8 C 0.271603920 0.435085410 0.191888700 C9 C 0.352503640 0.361833550 0.229411340 C10 C 0.636305960 0.043811170 0.344301420 C11 C 0.538409630 -0.004458910 0.278961620 C12 C 0.531191320 -0.109322330 0.278473010 C13 C 0.621656180 -0.167090040 0.343036600 C14 C 0.719642370 -0.119688320 0.408274870 C15 C 0.726881930 -0.015167520 0.408555110 H1 H 0.346481430 0.699157350 0.374353980 H2 H 0.489348100 0.190027420 0.202531930 H3 H 0.612724210 0.341453660 0.446546660 H4 H 0.549616820 0.511692030 0.437037690 H5 H 0.226750520 0.592735310 0.208595140 H6 H 0.192704010 0.414308630 0.124855250 H7 H 0.336035910 0.283994360 0.193110330 H8 H 0.466805000 0.038983870 0.229422720 H9 H 0.454917700 -0.145866570 0.227823830 H10 H 0.615908470 -0.248747840 0.342642940 H11 H 0.790196490 -0.164488830 0.458607920 H12 H 0.802033440 0.023404740 0.458034670 #END data_NPL2016_0K_INDIGO03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.9083 _cell_length_b 6.0151 _cell_length_c 12.2191 _cell_angle_alpha 90.0 _cell_angle_beta 114.6642 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047951610 0.091388340 0.020183150 C2 C 0.096508970 0.196941280 0.140787310 C3 C 0.196104700 0.389764240 0.138468390 C4 C 0.274535900 0.553497490 0.223810460 C5 C 0.360106190 0.720319190 0.195230770 C6 C 0.366208070 0.721623350 0.082369440 C7 C 0.288979250 0.558584230 -0.003911580 C8 C 0.203883430 0.391792000 0.025480280 C9 C -0.047159170 -0.092793960 -0.019550890 C10 C -0.094856420 -0.198820110 -0.139930420 C11 C -0.195664310 -0.390619460 -0.138111970 C12 C -0.273751360 -0.554527950 -0.223432460 C13 C -0.361187280 -0.719771850 -0.195559600 C14 C -0.369561400 -0.719275110 -0.083448770 C15 C -0.292844090 -0.555896250 0.002736580 C16 C -0.205793960 -0.390764100 -0.025922690 N1 N 0.119289270 0.209811440 -0.042641710 N2 N -0.121654420 -0.208396840 0.042138680 O1 O 0.058568160 0.127713930 0.220111270 O2 O -0.055716310 -0.130579060 -0.218851250 H1 H 0.267322860 0.548889730 0.310132090 H2 H 0.422172910 0.850021250 0.259764680 H3 H 0.433229800 0.853158190 0.061459070 H4 H 0.295376370 0.561581450 -0.090505590 H5 H 0.087054600 0.191642890 -0.131741500 H6 H -0.264795920 -0.551307630 -0.309169320 H7 H -0.422948580 -0.849651950 -0.260059660 H8 H -0.437993920 -0.849625990 -0.063072900 H9 H -0.301069600 -0.557404170 0.088716960 H10 H -0.089031940 -0.190759900 0.131332890 #END data_NPL2016_0K_INDIGO04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 9.8575 _cell_length_b 5.9251 _cell_length_c 10.7304 _cell_angle_alpha 90.0 _cell_angle_beta 107.6155 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.513161160 0.234444530 0.618612970 N2 N 0.487418800 -0.232705360 0.380818390 C1 C 0.465262790 0.091496200 0.512927080 C2 C 0.322248710 0.170993480 0.431194270 C3 C 0.295241270 0.372842900 0.499338930 C4 C 0.180519270 0.521335910 0.470910030 C5 C 0.184983760 0.701652320 0.554947200 C6 C 0.303373730 0.731317060 0.665785740 C7 C 0.419068830 0.584264000 0.695860460 C8 C 0.413772240 0.404034630 0.611309450 C9 C 0.534538160 -0.092617610 0.487999610 C10 C 0.677525080 -0.172523850 0.569455300 C11 C 0.704642580 -0.373214860 0.500371220 C12 C 0.819257860 -0.521886830 0.528392850 C13 C 0.814791800 -0.701247020 0.443722050 C14 C 0.696506680 -0.729807650 0.332666460 C15 C 0.580983900 -0.582421900 0.302916260 C16 C 0.586301710 -0.403120480 0.388079260 O1 O 0.249318370 0.079032210 0.331007300 O2 O 0.750295520 -0.081887180 0.670154290 H1 H 0.609461300 0.222804670 0.686495080 H2 H 0.090473530 0.494532080 0.384542720 H3 H 0.097282790 0.819889730 0.535260040 H4 H 0.305188830 0.872855310 0.730282230 H5 H 0.509628310 0.609513280 0.781949420 H6 H 0.389054990 -0.223990250 0.315963600 H7 H 0.909175880 -0.496064230 0.614997620 H8 H 0.902386480 -0.819646910 0.463113220 H9 H 0.694653360 -0.870691760 0.267721240 H10 H 0.490554130 -0.606676020 0.216596720 #END data_NPL2016_0K_IQAREY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.8376 _cell_length_b 19.0961 _cell_length_c 5.1088 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171464080 0.224862680 0.313753790 C2 C 0.028610310 0.191236930 0.201415270 C3 C 0.016900950 0.115716780 0.288985670 C4 C 0.111482450 0.092013050 0.490421800 C5 C 0.232743240 0.141047260 0.587849880 C6 C 0.101226910 0.023374050 0.580067680 C7 C -0.003185700 -0.022507950 0.469636980 C8 C -0.095620680 0.000371000 0.266092360 C9 C -0.085181940 0.069074980 0.176198150 C10 C 0.190279720 0.302188630 0.262211540 O1 O 0.358734320 0.143770150 0.414504720 O2 O 0.300443110 0.187167590 0.201556680 O3 O 0.180276800 0.211094980 0.585853160 H1 H -0.070472370 0.220972960 0.266726150 H2 H 0.032922730 0.194351850 -0.012081470 H3 H 0.277519490 0.128045930 0.780461000 H4 H 0.175894660 0.005632210 0.735059050 H5 H -0.011534510 -0.075866720 0.540254520 H6 H -0.175809240 -0.035322120 0.176857580 H7 H -0.157555370 0.086668160 0.017753340 H8 H 0.103235330 0.331592300 0.366675190 H9 H 0.301266250 0.318595380 0.331969340 H10 H 0.181366380 0.313016300 0.053096330 #END data_NPL2016_0K_IQAREY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.2296 _cell_length_b 19.618 _cell_length_c 5.4818 _cell_angle_alpha 90.0 _cell_angle_beta 103.4539 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134341880 0.044911190 0.495721730 C2 C -0.045972490 0.026370730 0.498623570 C3 C -0.168763760 0.067834810 0.307335370 C4 C -0.108772980 0.109139810 0.139371880 C5 C 0.077756190 0.114390540 0.173055100 C6 C -0.218809400 0.146117180 -0.044349690 C7 C -0.390198700 0.141974440 -0.063933320 C8 C -0.450754870 0.100933090 0.102447660 C9 C -0.340476900 0.063986770 0.286428690 C10 C 0.266589080 -0.002122510 0.642918320 O1 O 0.154599180 0.157538780 0.376419190 O2 O 0.164167510 0.113884100 0.595550110 O3 O 0.152688510 0.050318560 0.245763020 H1 H -0.063736820 0.035483360 0.687403970 H2 H -0.066125670 -0.028083320 0.458502570 H3 H 0.116738220 0.133179350 0.008522320 H4 H -0.170264790 0.178240360 -0.172092220 H5 H -0.475888260 0.170573590 -0.207596950 H6 H -0.584027800 0.097576170 0.088767930 H7 H -0.388362260 0.031909500 0.415009690 H8 H 0.244821590 -0.054128920 0.572159640 H9 H 0.262918370 -0.001591120 0.840668110 H10 H 0.388848820 0.015205060 0.624189130 C11 C 0.815427720 0.869977780 0.985619210 C12 C 0.995324370 0.889080600 0.981919370 C13 C 1.119329680 0.848343610 1.174041480 C14 C 1.060548950 0.806969410 1.343019420 C15 C 0.874181400 0.800656160 1.308708800 C16 C 1.171654920 0.770754570 1.527837890 C17 C 1.342926720 0.775756110 1.547523160 C18 C 1.402277720 0.816855020 1.380069620 C19 C 1.290921620 0.853039150 1.194994460 C20 C 0.682289060 0.916793250 0.839254130 O4 O 0.798929880 0.757214820 1.105197200 O5 O 0.786430190 0.801043520 0.885788660 O6 O 0.797385970 0.864379880 1.235723950 H11 H 1.012988580 0.879765860 0.793211220 H12 H 1.014331180 0.943652750 1.020582820 H13 H 0.835538130 0.781534370 1.473065560 H14 H 1.124040960 0.738545290 1.656320470 H15 H 1.429453520 0.747759230 1.692044110 H16 H 1.535451250 0.820861280 1.393773540 H17 H 1.337872570 0.885190990 1.065649400 H18 H 0.560476540 0.899081960 0.858672110 H19 H 0.685573990 0.916718520 0.641381240 H20 H 0.703077390 0.968684810 0.911594570 #END data_NPL2016_0K_IRUFEH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.379 _cell_length_b 7.9195 _cell_length_c 10.6098 _cell_angle_alpha 90.0 _cell_angle_beta 101.5089 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.028819790 0.234418290 0.794213460 Cl2 Cl 0.254919770 0.539394970 1.008126060 N1 N 0.355508820 0.065380770 1.107287800 C1 C 0.232644470 0.034928280 0.991556100 C2 C 0.177919830 0.208374400 0.937630350 C3 C 0.264377320 0.324949870 1.019368800 C4 C 0.382154830 0.237084320 1.133479210 O1 O 0.182261780 -0.099647900 0.945881990 O2 O 0.477536860 0.299883730 1.226360540 H1 H 0.411595820 -0.026869590 1.168409160 #END data_NPL2016_0K_IRUFEH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 5.5683 _cell_length_b 5.5683 _cell_length_c 37.7629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.899370460 0.961600790 0.066370420 Cl2 Cl 0.393403490 0.865082420 0.013182520 O1 O 0.843957230 0.525055970 0.120136860 O2 O 0.181328140 0.398208300 0.050521520 N1 N 0.496206110 0.406802500 0.090887070 C1 C 0.696848050 0.550144380 0.097256890 C2 C 0.686885740 0.742395170 0.069032550 C3 C 0.493554300 0.705524990 0.048706730 C4 C 0.361730920 0.486159360 0.062014210 H1 H 0.451324910 0.260943540 0.105298660 #END data_NPL2016_0K_ISUNAL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9853 _cell_length_b 10.8014 _cell_length_c 15.9448 _cell_angle_alpha 82.1986 _cell_angle_beta 74.6543 _cell_angle_gamma 80.413 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.285519860 0.993192020 0.457147630 N2 N 0.179291070 0.802662750 0.532004660 N3 N 0.329466330 0.812836050 0.387523130 C1 C 0.263261020 0.871729360 0.461768520 C2 C 0.112185920 0.860850180 0.604890980 C3 C 0.125497830 0.987757070 0.606745820 C4 C 0.215261460 1.051076100 0.529959690 C5 C 0.017087100 0.785915690 0.682428550 C6 C -0.073941590 0.691849170 0.671102780 C7 C -0.168141020 0.623172900 0.743081310 C8 C -0.171719160 0.646832510 0.827378150 C9 C -0.080552040 0.739718760 0.839259890 C10 C 0.012629040 0.809231610 0.767271260 C11 C 0.234900630 1.186097550 0.525081540 C12 C 0.101345620 1.271366460 0.570648890 C13 C 0.120053290 1.398362820 0.564016650 C14 C 0.272391190 1.441649580 0.511766820 C15 C 0.405244370 1.357502590 0.465436520 C16 C 0.386066710 1.230839090 0.471418670 H1 H 0.408462150 0.853523800 0.334853160 H2 H 0.327481360 0.719311870 0.392235460 H3 H 0.069338990 1.035040770 0.665292150 H4 H -0.068620190 0.673847250 0.605259110 H5 H -0.239050750 0.551090150 0.733513750 H6 H -0.244794690 0.592977910 0.883489160 H7 H -0.081498260 0.757755040 0.904624760 H8 H 0.085096680 0.880231540 0.776936800 H9 H -0.018637960 1.238571980 0.610218750 H10 H 0.015168440 1.463644020 0.599148610 H11 H 0.287099310 1.540542480 0.506728570 H12 H 0.523653540 1.390899330 0.424349570 H13 H 0.486837520 1.164831120 0.434726860 N4 N 0.614315830 0.113468260 0.135494870 N5 N 0.544503290 -0.078631400 0.222986270 N6 N 0.480016420 0.112099080 0.282244250 C17 C 0.547290210 0.046518240 0.210616170 C18 C 0.617055070 -0.142430060 0.152997830 C19 C 0.694074940 -0.082261200 0.072111910 C20 C 0.687679480 0.048717170 0.066010320 C21 C 0.623701860 -0.281497210 0.166411050 C22 C 0.673207860 -0.348111810 0.239565100 C23 C 0.688626320 -0.479040690 0.250741130 C24 C 0.654110930 -0.544915990 0.189195100 C25 C 0.604639610 -0.479211130 0.116200400 C26 C 0.590867270 -0.348216500 0.104496830 C27 C 0.763633900 0.122126090 -0.016907470 C28 C 0.771177680 0.082290050 -0.097935140 C29 C 0.841513990 0.153002190 -0.175098060 C30 C 0.905349230 0.264380960 -0.172285630 C31 C 0.897014320 0.305278250 -0.091845850 C32 C 0.825668190 0.235172760 -0.014721250 H14 H 0.445375760 0.205573780 0.270479280 H15 H 0.408033010 0.069622060 0.336802240 H16 H 0.760301910 -0.135803700 0.017412890 H17 H 0.698229840 -0.295697210 0.287194020 H18 H 0.727902150 -0.529898530 0.307425600 H19 H 0.665691470 -0.646987510 0.198114060 H20 H 0.576670290 -0.529951840 0.068424570 H21 H 0.551744010 -0.297019000 0.047869580 H22 H 0.719228290 -0.003155320 -0.100620190 H23 H 0.845582160 0.121546160 -0.237414040 H24 H 0.960498350 0.319316840 -0.232431870 H25 H 0.946006630 0.392103070 -0.089336980 H26 H 0.816417580 0.266321900 0.048238270 #END data_NPL2016_0K_ISUNAL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0033 _cell_length_b 7.7045 _cell_length_c 21.6766 _cell_angle_alpha 90.0 _cell_angle_beta 123.9326 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.307531540 0.322959070 0.597038950 N2 N 0.227021090 0.297962500 0.651083600 N3 N 0.161929610 0.337025270 0.524990750 C1 C 0.228148500 0.153218440 0.774613890 C2 C 0.222403580 0.122011270 0.834815480 C3 C 0.279837830 0.199072470 0.903423180 C4 C 0.343202530 0.307340490 0.911542200 C5 C 0.349521130 0.337359530 0.851510180 C6 C 0.291818100 0.261220360 0.782391610 C7 C 0.299301390 0.287154000 0.718523190 C8 C 0.378375020 0.290588100 0.728192590 C9 C 0.379490130 0.308332120 0.664573930 C10 C 0.459815130 0.311666240 0.668362430 C11 C 0.533165370 0.229737220 0.726085710 C12 C 0.607790000 0.234029070 0.728429460 C13 C 0.610208270 0.320504280 0.673207740 C14 C 0.537307740 0.401375810 0.615232480 C15 C 0.462564740 0.396143210 0.612556370 C16 C 0.234906600 0.318034040 0.593693380 H1 H 0.183506060 0.095601300 0.720842250 H2 H 0.173121610 0.037353060 0.828308170 H3 H 0.275126360 0.175079890 0.950265990 H4 H 0.387602430 0.368753530 0.964582820 H5 H 0.398423580 0.422866200 0.857815420 H6 H 0.436172660 0.279690340 0.782867340 H7 H 0.531576390 0.159600020 0.768595060 H8 H 0.663946270 0.169011760 0.773158280 H9 H 0.668437920 0.324156520 0.675160190 H10 H 0.538771790 0.468401280 0.571997120 H11 H 0.405230540 0.456753900 0.567544370 H12 H 0.105969350 0.306120290 0.516901200 H13 H 0.167774820 0.327032990 0.481759080 N4 N 0.091161070 0.742456410 0.453743940 N5 N 0.009201960 0.728530580 0.506708460 N6 N -0.052870740 0.696664550 0.380760040 C17 C 0.004844700 0.852519000 0.631235340 C18 C -0.002305820 0.868821070 0.691383980 C19 C 0.056534050 0.788797890 0.758843940 C20 C 0.122756280 0.692698830 0.765913020 C21 C 0.130472850 0.677726820 0.705964820 C22 C 0.071292840 0.756604030 0.637960860 C23 C 0.080367540 0.747305840 0.574414240 C24 C 0.159347730 0.767804030 0.584821610 C25 C 0.161803940 0.765430210 0.521563750 C26 C 0.241972160 0.787936580 0.525939520 C27 C 0.312057290 0.872720430 0.586034880 C28 C 0.386556860 0.892567860 0.588880970 C29 C 0.392180200 0.827767350 0.531783830 C30 C 0.322561770 0.744146950 0.471500480 C31 C 0.247937150 0.725150830 0.468391740 C32 C 0.018501350 0.724238840 0.449696810 H14 H -0.040851960 0.912587300 0.578327430 H15 H -0.053774940 0.944163910 0.685736440 H16 H 0.050729310 0.801154790 0.805631900 H17 H 0.168331000 0.629163040 0.818067770 H18 H 0.181702860 0.601960940 0.711383560 H19 H 0.215949980 0.784920570 0.639844840 H20 H 0.308020990 0.926364650 0.630142460 H21 H 0.440097140 0.959501880 0.635509950 H22 H 0.450319500 0.842986850 0.534108000 H23 H 0.326491360 0.693829940 0.426814170 H24 H 0.193111230 0.661917200 0.421696300 H25 H -0.110072950 0.708261730 0.372802520 H26 H -0.048102000 0.717324180 0.337401750 #END data_NPL2016_0K_IWUKAM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 7.9783 _cell_length_b 12.5836 _cell_length_c 18.5619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.303207250 0.266314720 0.248153020 N2 N 0.367013670 0.094569210 0.293065240 N3 N 0.206321470 0.113225000 0.186235370 N4 N 0.458336990 0.245235640 0.353354070 N5 N 0.462468400 0.353884570 0.360183010 N6 N 0.268806280 -0.053821010 0.231375910 N7 N 0.320545780 -0.116611980 0.287710360 N8 N 0.149969990 0.282969460 0.142718420 N9 N 0.059153140 0.237743320 0.087766460 C1 C 0.371839380 0.200153490 0.295751390 C2 C 0.281088560 0.056208620 0.237307950 C3 C 0.223366000 0.217854300 0.194488280 C4 C 0.555751680 0.371958000 0.417391920 C5 C 0.613776470 0.275241010 0.448515220 C6 C 0.550528180 0.194569490 0.407053080 C7 C 0.589454540 0.483019900 0.442333540 C8 C 0.575994650 0.077684180 0.414989580 C9 C 0.295750320 -0.214842640 0.265842210 C10 C 0.228560410 -0.217373960 0.194643560 C11 C 0.211902310 -0.113793620 0.173224400 C12 C 0.336643550 -0.306717990 0.313664030 C13 C 0.151583970 -0.071173700 0.102856700 C14 C 0.007478370 0.318118490 0.048252400 C15 C 0.064551990 0.416973380 0.076777870 C16 C 0.155568050 0.393424690 0.137219290 C17 C -0.097335830 0.299812220 -0.017255930 C18 C 0.245404970 0.467333680 0.186789530 H1 H 0.691861300 0.266061650 0.495520490 H2 H 0.473062420 0.528406910 0.445470600 H3 H 0.673218030 0.524230550 0.405008470 H4 H 0.648094080 0.482848470 0.495436930 H5 H 0.650141540 0.045539730 0.370572960 H6 H 0.643289960 0.063534920 0.465289320 H7 H 0.458468740 0.033745070 0.414975300 H8 H 0.197383270 -0.286507470 0.163040190 H9 H 0.226552870 -0.356907140 0.322296140 H10 H 0.381024550 -0.277945260 0.365657110 H11 H 0.434106290 -0.356602200 0.289674090 H12 H 0.133720780 -0.137733650 0.065952990 H13 H 0.034898330 -0.026804930 0.108481280 H14 H 0.241257870 -0.015775050 0.079290600 H15 H 0.041999270 0.495403890 0.055472240 H16 H -0.220519900 0.337050450 -0.011542150 H17 H -0.114767880 0.214805900 -0.025664520 H18 H -0.037968670 0.333769580 -0.065116220 H19 H 0.235842130 0.547630760 0.164946970 H20 H 0.377240920 0.446223630 0.192503500 H21 H 0.193720430 0.465375290 0.241176580 #END data_NPL2016_0K_IWUKAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 7.3977 _cell_length_b 12.3007 _cell_length_c 20.2262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.657401380 0.333587470 0.500629110 N2 N 0.761135470 0.349943810 0.611134950 N3 N 0.699854190 0.508236500 0.547902220 N4 N 0.721968530 0.180011010 0.563500850 N5 N 0.661614460 0.117038210 0.511869990 N6 N 0.588200210 0.488933740 0.440926380 N7 N 0.591945690 0.600058490 0.434468840 N8 N 0.808579360 0.522509610 0.654931670 N9 N 0.902972010 0.477092870 0.706475000 C1 C 0.713637290 0.292748560 0.558057280 C2 C 0.754929390 0.457155660 0.602246530 C3 C 0.650269890 0.441610050 0.499227290 C4 C 0.854885600 0.158247500 0.680610910 C5 C 0.776756560 0.117206470 0.617291650 C6 C 0.750370100 0.011804710 0.597801500 C7 C 0.678496600 0.016076400 0.532426500 C8 C 0.625602160 -0.076777990 0.488938760 C9 C 0.483611310 0.319127880 0.377145920 C10 C 0.510884670 0.438358650 0.386176720 C11 C 0.466714440 0.521596400 0.344158550 C12 C 0.519777750 0.619693300 0.376176880 C13 C 0.501813870 0.733608870 0.351001060 C14 C 0.668895750 0.704806700 0.620024990 C15 C 0.773957040 0.632478230 0.665063460 C16 C 0.850982450 0.656016570 0.724944230 C17 C 0.929830990 0.557428720 0.748338970 C18 C 1.032119490 0.539343330 0.811057120 H1 H 0.923704770 0.090996530 0.705218830 H2 H 0.750606170 0.191093780 0.713231880 H3 H 0.950442260 0.224180730 0.672600080 H4 H 0.780166240 -0.059676450 0.626681520 H5 H 0.594213610 -0.047106130 0.439478370 H6 H 0.506887060 -0.118901950 0.508555960 H7 H 0.734906440 -0.136325790 0.485387910 H8 H 0.416824810 0.305990130 0.329700290 H9 H 0.401175070 0.284220530 0.416504430 H10 H 0.611020670 0.274641970 0.378327760 H11 H 0.403891620 0.513246960 0.296322060 H12 H 0.634522050 0.771628830 0.345656460 H13 H 0.423332750 0.783237650 0.385391450 H14 H 0.434599830 0.734798000 0.303003450 H15 H 0.645247500 0.781961640 0.645213450 H16 H 0.538689340 0.669099780 0.606997010 H17 H 0.738787620 0.718797450 0.573325970 H18 H 0.849899820 0.734046190 0.749239900 H19 H 1.062367740 0.453143900 0.816834140 H20 H 0.953730420 0.566535660 0.853808130 H21 H 1.159279940 0.584756650 0.811035540 #END data_NPL2016_0K_JARPEX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.1055 _cell_length_b 4.3385 _cell_length_c 20.868 _cell_angle_alpha 90.0 _cell_angle_beta 111.73 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359903090 1.014994340 0.403080360 C2 C 0.310600490 0.907596180 0.365672170 C3 C 0.303021360 0.698728400 0.308242020 C4 C 0.339513090 0.607155910 0.289734180 C5 C 0.388103030 0.708428220 0.325204940 C6 C 0.424994970 0.607702760 0.304234220 C7 C 0.471566640 0.705084060 0.338339600 C8 C 0.481998810 0.906624920 0.394447420 C9 C 0.446167170 1.008571600 0.415897670 C10 C 0.398677740 0.912185790 0.381947900 C11 C 0.349486430 1.503338350 0.534413430 C12 C 0.396110760 1.605172030 0.571135090 C13 C 0.404589880 1.802788230 0.626744900 C14 C 0.367252370 1.900254180 0.646238920 C15 C 0.320906580 1.797808600 0.609398860 C16 C 0.311838900 1.600012000 0.553632130 N1 N 0.338589710 1.304526730 0.477887720 N2 N 0.371573860 1.203069070 0.456757190 O1 O 0.276691460 0.991567450 0.382385130 H1 H 0.266621210 0.621579030 0.281303890 H2 H 0.332666940 0.450892730 0.246486770 H3 H 0.416324390 0.451692230 0.260686080 H4 H 0.499773900 0.626287400 0.321818720 H5 H 0.518435080 0.983847070 0.421382860 H6 H 0.454282040 1.164303860 0.459198110 H7 H 0.424753520 1.528120390 0.555588620 H8 H 0.440727050 1.881596520 0.655178120 H9 H 0.374246520 2.054442500 0.689703970 H10 H 0.291627970 1.871961850 0.624067330 H11 H 0.275829420 1.519687440 0.524813310 H12 H 0.304106230 1.229109930 0.450947250 #END data_NPL2016_0K_JARPEX03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.8403 _cell_length_b 19.3732 _cell_length_c 27.295 _cell_angle_alpha 90.0 _cell_angle_beta 90.9098 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235743050 0.495193380 0.239648360 C2 C 0.341083470 0.443013560 0.274504270 C3 C 0.562971130 0.464079900 0.307637350 C4 C 0.668032410 0.528724300 0.306691410 C5 C 0.569174930 0.580952420 0.273109790 C6 C 0.684159770 0.647581430 0.273372180 C7 C 0.589016160 0.697582550 0.241131510 C8 C 0.375389420 0.681491470 0.207849710 C9 C 0.259336530 0.616167920 0.207013250 C10 C 0.353195510 0.564714250 0.239440990 C11 C -0.287222820 0.405373610 0.171617870 C12 C -0.392468720 0.338105060 0.171691030 C13 C -0.600117990 0.319800340 0.138453960 C14 C -0.703792610 0.368030750 0.105061590 C15 C -0.597594690 0.434977300 0.105203160 C16 C -0.390136160 0.454078720 0.138196690 O1 O 0.244753880 0.383234360 0.275660070 N1 N 0.035816570 0.482264830 0.207281260 N2 N -0.078433160 0.421371730 0.205774080 H1 H 0.638397120 0.425162220 0.332995120 H2 H 0.833853760 0.542901980 0.331989070 H3 H 0.849426710 0.659218780 0.299375610 H4 H 0.678841060 0.748801840 0.241596640 H5 H 0.299875930 0.720468920 0.182490000 H6 H 0.094364190 0.603844470 0.181304220 H7 H -0.003639150 0.385311050 0.230548470 H8 H -0.311002040 0.300728740 0.197717870 H9 H -0.680892870 0.267643970 0.138665590 H10 H -0.865623770 0.353649040 0.079168620 H11 H -0.677298940 0.472749450 0.079325780 H12 H -0.306336190 0.505778940 0.138638060 C17 C 0.292756910 0.788019570 0.041067590 C18 C 0.201524960 0.843727680 0.073834480 C19 C -0.006738700 0.826262880 0.109467710 C20 C -0.113538970 0.761927180 0.112311140 C21 C -0.029941990 0.706475520 0.080574740 C22 C -0.146978930 0.640362180 0.084655430 C23 C -0.066764360 0.587306370 0.054121860 C24 C 0.133396720 0.599770250 0.018694590 C25 C 0.251152520 0.664534350 0.014079060 C26 C 0.172796960 0.719002770 0.044804880 C27 C 0.800189460 0.868806140 -0.033020760 C28 C 0.877633320 0.937086610 -0.042279330 C29 C 1.076663040 0.950902500 -0.077064220 C30 C 1.198324080 0.897161190 -0.102900970 C31 C 1.119376050 0.829230490 -0.093551400 C32 C 0.921473200 0.814574150 -0.058778890 O2 O 0.298295790 0.903350370 0.071296930 N3 N 0.485133170 0.796915260 0.007718100 N4 N 0.598412000 0.857385200 0.002241280 H13 H -0.071048240 0.867639310 0.133404570 H14 H -0.269281720 0.750535420 0.139339320 H15 H -0.301960780 0.631573050 0.112237560 H16 H -0.158122630 0.536516340 0.057519860 H17 H 0.196800430 0.558418530 -0.005401070 H18 H 0.405018350 0.674132660 -0.013395270 H19 H 0.529209070 0.896679090 0.024492160 H20 H 0.781131410 0.978753210 -0.022288870 H21 H 1.136034140 1.003864890 -0.084090030 H22 H 1.353245160 0.908048980 -0.130040530 H23 H 1.213625900 0.787184530 -0.113451060 H24 H 0.859322660 0.762152870 -0.051088900 #END data_NPL2016_0K_JARXUV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.0771 _cell_length_b 7.8547 _cell_length_c 19.6755 _cell_angle_alpha 90.0 _cell_angle_beta 115.9681 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.798054630 0.035005290 0.512642440 C2 C 0.669722700 0.099931670 0.445929160 C3 C 0.653907290 0.066144900 0.371406550 C4 C 0.528959790 0.134075220 0.308652760 C5 C 0.408915590 0.240486270 0.314827300 C6 C 0.418090950 0.275584660 0.384461130 C7 C 0.547000290 0.208166160 0.451499470 C8 C 0.557115210 0.247928330 0.522413030 C9 C 0.682302790 0.184492170 0.588576150 C10 C 0.690588880 0.227579890 0.660674340 C11 C 0.812472790 0.165857180 0.725779800 C12 C 0.932553370 0.055291160 0.722012930 C13 C 0.929210700 0.011617960 0.654140030 C14 C 0.805488180 0.074940940 0.584135170 C15 C 0.939275150 -0.061344780 0.509337150 C16 C 0.849827790 -0.346124810 0.473507200 C17 C 0.786174400 -0.465998110 0.407202710 C18 C 1.052075110 0.056530580 0.490274240 C19 C 1.192218640 -0.040120090 0.486034580 C20 C 1.323887490 -0.101384790 0.552463060 C21 C 1.185582070 -0.075367890 0.414301920 C22 C 1.148899670 0.338380710 0.528101480 C23 C 1.339802160 -0.070998190 0.627260970 C24 C 1.449876450 -0.203112860 0.546268590 C25 C 1.312009520 -0.178580470 0.409253000 C26 C 1.059020150 -0.014325570 0.344594630 C27 C 1.214899900 0.455876980 0.595230180 C28 C 1.468124160 -0.135541480 0.689666810 C29 C 1.582136910 -0.267275890 0.612969410 C30 C 1.440039430 -0.239397790 0.475104790 C31 C 1.304386720 -0.217648180 0.336907380 C32 C 1.056406850 -0.053969540 0.276465610 C33 C 1.591560600 -0.235163380 0.682877300 C34 C 1.180001850 -0.158029580 0.272110910 O1 O 0.887532750 -0.193443620 0.452715910 O2 O 0.865280270 -0.376691060 0.536143970 O3 O 1.105210550 0.187181310 0.547484510 O4 O 1.136352390 0.369314480 0.465972750 H1 H 0.740027440 -0.017805730 0.364333830 H2 H 0.520934480 0.105546860 0.253228420 H3 H 0.310757520 0.292710460 0.264327170 H4 H 0.327455550 0.356234890 0.390413030 H5 H 0.465410680 0.330918540 0.526196970 H6 H 0.596764710 0.310734660 0.662263530 H7 H 0.817592970 0.199173690 0.780216950 H8 H 1.027383170 0.003623660 0.773753890 H9 H 1.021240570 -0.075458270 0.654244570 H10 H 1.011316120 -0.123331520 0.562881430 H11 H 0.665194100 -0.422759440 0.366302940 H12 H 0.866566260 -0.464882410 0.379141330 H13 H 0.776758480 -0.593610170 0.426398200 H14 H 0.980016030 0.119792460 0.437044840 H15 H 1.250849520 0.007491670 0.634877310 H16 H 0.963705500 0.067316570 0.344861330 H17 H 1.333311310 0.407621760 0.636569850 H18 H 1.132621320 0.458473180 0.622305670 H19 H 1.230181140 0.582841870 0.577188980 H20 H 1.476068630 -0.109767440 0.745297770 H21 H 1.675152200 -0.342984070 0.606528360 H22 H 1.534416080 -0.317295020 0.470872600 H23 H 1.400748200 -0.296020060 0.334876480 H24 H 0.959247840 -0.004230320 0.224963400 H25 H 1.692324610 -0.284810000 0.733122740 H26 H 1.175406450 -0.188230610 0.217478430 #END data_NPL2016_0K_JARXUV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.3254 _cell_length_b 9.8197 _cell_length_c 15.6512 _cell_angle_alpha 90.0 _cell_angle_beta 112.9585 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522074700 0.085186990 0.117186490 C2 C 0.667888240 0.138259270 0.176777670 C3 C 0.814458580 0.077798450 0.188881290 C4 C 0.952566330 0.134882460 0.245455130 C5 C 0.956243700 0.257293610 0.294671520 C6 C 0.819909720 0.317909920 0.286464920 C7 C 0.673025660 0.261356860 0.228398160 C8 C 0.534426500 0.324582350 0.219918580 C9 C 0.389887000 0.271698370 0.163195320 C10 C 0.249318730 0.338500710 0.155254200 C11 C 0.107541000 0.288633150 0.098594140 C12 C 0.099009370 0.167568320 0.047200480 C13 C 0.230802030 0.100349270 0.053021410 C14 C 0.382460300 0.149467530 0.110608790 C15 C 0.519922040 -0.028300060 0.051608090 C16 C 0.468825520 -0.265568620 0.062455280 C17 C 0.336673430 -0.365304180 0.039072030 C18 C 0.468351890 0.024055800 -0.049552390 C19 C 0.466665800 -0.088965490 -0.115332130 C20 C 0.321253220 -0.137672710 -0.178599050 C21 C 0.606531390 -0.151710360 -0.109674500 C22 C 0.519396110 0.261216240 -0.060980070 C23 C 0.174623140 -0.077424400 -0.190595520 C24 C 0.316547880 -0.256838260 -0.233743930 C25 C 0.599517870 -0.270173450 -0.165586530 C26 C 0.757993610 -0.104806930 -0.049970630 C27 C 0.651538280 0.361008810 -0.037346420 C28 C 0.036857160 -0.130724150 -0.250768800 C29 C 0.169989310 -0.309546300 -0.295471550 C30 C 0.455228130 -0.319845820 -0.225332340 C31 C 0.740215070 -0.336104840 -0.158324930 C32 C 0.889918530 -0.170864940 -0.045085630 C33 C 0.033564150 -0.249002220 -0.303792700 C34 C 0.881756430 -0.288582600 -0.099501950 O1 O 0.412410980 -0.136009450 0.048919930 O2 O 0.604556600 -0.293805220 0.087828980 O3 O 0.575817590 0.131691940 -0.047019930 O4 O 0.383628280 0.289493530 -0.086628050 H1 H 0.818073630 -0.016479510 0.154266440 H2 H 1.060993750 0.085523270 0.253409370 H3 H 1.067070770 0.301060530 0.338921680 H4 H 0.820148770 0.410680260 0.324124000 H5 H 0.539178280 0.417768850 0.258205490 H6 H 0.258248710 0.430393280 0.195448840 H7 H 0.001492170 0.340339250 0.092808730 H8 H -0.013986470 0.127495050 0.003011790 H9 H 0.220143970 0.006576810 0.015256740 H10 H 0.633193230 -0.075305340 0.072276110 H11 H 0.254589970 -0.333024600 0.069167890 H12 H 0.274461220 -0.367206140 -0.036337920 H13 H 0.382393090 -0.466165850 0.063686890 H14 H 0.355010130 0.070926920 -0.070157890 H15 H 0.170696260 0.013645290 -0.152903970 H16 H 0.768600680 -0.013428630 -0.009835750 H17 H 0.738364300 0.325365380 -0.062808870 H18 H 0.707857940 0.368214840 0.038264040 H19 H 0.606616660 0.460437970 -0.065993960 H20 H -0.071596000 -0.081582540 -0.258534300 H21 H 0.170060390 -0.399332910 -0.335809250 H22 H 0.450747440 -0.410076030 -0.266334660 H23 H 0.731569290 -0.425284550 -0.200930090 H24 H 1.002749090 -0.132444570 0.000724200 H25 H -0.077025630 -0.289788920 -0.350874390 H26 H 0.987906160 -0.339522610 -0.094331960 #END data_NPL2016_0K_JATFUF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 8.4087 _cell_length_b 6.6626 _cell_length_c 14.2771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.623543330 0.249821210 0.478876770 N2 N 0.412199000 0.250108290 0.589699220 N3 N 0.354913950 0.250245990 0.426491960 O1 O 0.674620620 0.249745850 0.633068750 O2 O 0.159940120 0.250587780 0.538665460 O3 O 0.556081560 0.249784960 0.323342780 C1 C 0.564719530 0.249926010 0.566111600 C2 C 0.313337320 0.250357500 0.516079220 C3 C 0.512600430 0.249953860 0.412878120 C4 C 0.619670970 0.249933520 0.728397620 C5 C 0.047166640 0.248524070 0.463032550 C6 C 0.723678220 0.249658060 0.303613880 H1 H 0.548563190 0.116526950 0.742716060 H2 H 0.063286250 0.115442130 0.419591800 H3 H 0.780374680 0.116788410 0.333192320 H4 H 0.727298830 0.250469310 0.770647380 H5 H 0.547933720 0.382900660 0.742495390 H6 H -0.068735080 0.246934490 0.496837830 H7 H 0.060682440 0.381755480 0.419372540 H8 H 0.731884890 0.248991320 0.227590120 H9 H 0.780284180 0.383146960 0.332650580 #END data_NPL2016_0K_JATFUF02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.4897 _cell_length_b 7.537 _cell_length_c 3.9186 _cell_angle_alpha 90.0 _cell_angle_beta 97.7559 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835322480 0.849678590 0.123652640 C2 C 0.720275560 0.683436070 -0.191066970 C3 C 0.682862400 0.959166250 -0.045649910 C4 C 0.523639960 1.079564380 -0.243163190 C5 C 0.761189630 0.393928370 -0.356651540 C6 C 0.960125090 1.025726040 0.448432840 N1 N 0.774375030 0.987636330 0.125064300 N2 N 0.813017870 0.692941140 -0.029194720 N3 N 0.651021830 0.811777820 -0.209963320 O1 O 0.928084420 0.860132720 0.287725280 O2 O 0.620929910 1.096400760 -0.045063970 O3 O 0.689199430 0.534186670 -0.352063930 H1 H 0.900128940 1.087204140 0.566335990 H2 H 0.982779970 1.116435260 0.255671130 H3 H 1.023993030 0.992987390 0.638094260 H4 H 0.530079560 1.070983580 -0.517297630 H5 H 0.484077480 1.199888710 -0.188860610 H6 H 0.485043550 0.962150130 -0.166288860 H7 H 0.786749050 0.347490450 -0.096011240 H8 H 0.825590670 0.439191480 -0.473694590 H9 H 0.721503150 0.289214970 -0.509809620 #END data_NPL2016_0K_JATFUF03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 2/3+x,1/3+y,1/3+z 3 1/3+x,2/3+y,2/3+z 4 -y,-x,1/2+z 5 2/3-y,1/3-x,5/6+z 6 1/3-y,2/3-x,1/6+z _cell_length_a 13.8981 _cell_length_b 13.8984 _cell_length_c 7.0061 _cell_angle_alpha 90.1076 _cell_angle_beta 89.8924 _cell_angle_gamma 120.0254 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.035976210 0.924217090 0.417301500 N2 N 0.076018260 1.111899900 0.415832830 N3 N -0.111696070 0.964165620 0.415795930 C1 C 0.105068230 1.034409810 0.416840220 C2 C 0.291130460 1.181922740 0.421318570 C3 C -0.034170740 1.070754610 0.415412310 C4 C -0.181611760 1.109318050 0.418930590 C5 C -0.070600210 0.895117260 0.416848230 C6 C -0.109277790 0.709045620 0.420757700 O1 O 0.212254540 1.064813320 0.417653040 O2 O -0.064536530 1.147537950 0.414530530 O3 O -0.147429840 0.787922420 0.416955850 H1 H 0.371735350 1.187598880 0.435424190 H2 H 0.275227180 1.221670250 0.541977100 H3 H 0.286811210 1.221389310 0.289682070 H4 H -0.187204170 1.184356240 0.432047300 H5 H -0.221017960 1.054450840 0.540398560 H6 H -0.221461510 1.064613460 0.287965950 H7 H -0.184334110 0.628404770 0.434000170 H8 H -0.054220330 0.724675810 0.541900110 H9 H -0.064810780 0.713706250 0.289477480 #END data_NPL2016_0K_JAVWIN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 25.6478 _cell_length_b 5.2047 _cell_length_c 8.0924 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419717500 0.422720260 0.266408470 C2 C 0.421173650 0.054293210 0.089162610 C3 C 0.474888980 0.039465260 0.112333570 C4 C 0.208589410 0.015873460 0.080717430 C5 C 0.156142130 0.077962390 0.094037650 C6 C 0.246681130 0.167225990 0.156961870 C7 C 0.472973570 0.412025430 0.289164600 C8 C 0.231263510 0.379643440 0.250966290 C9 C 0.178835040 0.443184210 0.266405430 C10 C 0.392704980 0.249338030 0.166190910 C11 C 0.142192700 0.291678020 0.186573460 C12 C 0.302335120 0.084878550 0.136825910 C13 C 0.500915270 0.216893950 0.211145710 O1 O 0.313952410 -0.135655330 0.102456750 F1 F 0.091325970 0.352995720 0.200430520 F2 F 0.391513820 0.611427260 0.341383140 N1 N 0.338442960 0.279490510 0.152722920 H1 H 0.259694370 0.493822310 0.317543280 H2 H 0.166121670 0.605408610 0.339700690 H3 H 0.542715140 0.204378770 0.228090900 H4 H 0.221056170 -0.151103930 0.011543050 H5 H 0.491610740 0.553334520 0.367530870 H6 H 0.400675350 -0.084881750 0.014768460 H7 H 0.126146060 -0.035696480 0.034824220 H8 H 0.324836920 0.454431190 0.183922840 H9 H 0.496484660 -0.112870080 0.052095430 #END data_NPL2016_0K_JAVWIN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.1813 _cell_length_b 5.5898 _cell_length_c 18.7362 _cell_angle_alpha 90.0 _cell_angle_beta 93.4603 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.043469550 0.411477460 0.118091770 F2 F -0.109854230 1.220344490 0.462262720 O1 O -0.665566320 0.427368650 0.269754810 N1 N -0.260434600 0.398027620 0.228539470 C1 C -0.343058540 0.690975980 0.319921740 C2 C -0.479947250 0.733417650 0.380748100 C3 C -0.167545390 0.084517980 0.058901580 C4 C -0.309361750 0.235474580 0.172195730 C5 C -0.442756080 0.497211410 0.270235610 C6 C -0.498852520 0.057358580 0.171378640 C7 C -0.524950540 -0.101290320 0.114124560 C8 C -0.049373630 1.013409750 0.355109400 C9 C -0.128950070 0.834020040 0.307311510 C10 C -0.401736260 0.910664380 0.429208820 C11 C -0.146012710 0.242246870 0.115588120 C12 C -0.186711880 1.047448920 0.415554720 C13 C -0.360925810 -0.088974530 0.058046970 H1 H -0.626618040 0.049918660 0.214707710 H2 H -0.025749520 0.812836830 0.259068920 H3 H -0.504065370 0.944761820 0.476853980 H4 H -0.034980430 0.099651110 0.016640510 H5 H -0.381849600 -0.213701580 0.013860600 H6 H -0.648619250 0.624971120 0.388914530 H7 H -0.674427920 -0.236803520 0.113793390 H8 H 0.114416410 1.127078290 0.345945320 H9 H -0.083258310 0.472752000 0.231755780 #END data_NPL2016_0K_JIMVUW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.303 _cell_length_b 18.8532 _cell_length_c 9.5773 _cell_angle_alpha 90.0 _cell_angle_beta 102.9416 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.108279580 0.560872680 0.688124850 O2 O 0.594734680 0.456868210 0.432537880 O3 O 0.560287150 0.546571850 0.279325200 O4 O 0.022907670 0.662613960 0.520698130 C1 C 0.268032100 0.530246070 0.603172700 C2 C 0.384860690 0.460491470 0.639591450 C3 C 0.542816640 0.426545990 0.552029460 C4 C 0.490998490 0.526805670 0.387593720 C5 C 0.318565940 0.563736300 0.478729200 C6 C 0.174494380 0.633254430 0.440299790 C7 C 0.206012420 0.670876120 0.305917060 C8 C 0.675993420 0.353393430 0.573960930 H1 H 0.044547950 0.716101970 0.289977280 H2 H 0.452067640 0.688612280 0.316290610 H3 H 0.155762610 0.635545690 0.213545520 H4 H 0.671341850 0.333794410 0.680464660 H5 H 0.921451390 0.353276190 0.560505650 H6 H 0.344400000 0.435764870 0.735643280 H7 H 0.041610600 0.608956510 0.643763680 H8 H 0.538795700 0.317563520 0.493360660 O5 O 0.027762690 0.293867730 0.306662920 O6 O 0.183326810 0.397375060 -0.043439130 O7 O 0.418660140 0.304771560 -0.119466850 O8 O 0.291623990 0.186681420 0.239452070 C9 C 0.083294900 0.324625960 0.191988750 C10 C -0.023864110 0.395737890 0.164415800 C11 C 0.033510680 0.429408020 0.048024670 C12 C 0.293739280 0.325789870 -0.027118240 C13 C 0.240812490 0.289287170 0.098189820 C14 C 0.342563560 0.215964870 0.130227190 C15 C 0.508751890 0.174412420 0.034598640 C16 C -0.052411790 0.504281350 0.006980260 H9 H 0.615699650 0.127705730 0.093104460 H10 H 0.336070940 0.158465300 -0.062463270 H11 H 0.686940200 0.206288820 -0.001283000 H12 H -0.177764950 0.528789180 0.081501260 H13 H -0.202775530 0.506246170 -0.101299740 H14 H -0.144005310 0.421898830 0.237691110 H15 H 0.119201400 0.244206050 0.308197900 H16 H 0.163619600 0.534613170 0.005918040 #END data_NPL2016_0K_JIMVUW01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 7.2773 _cell_length_b 11.3664 _cell_length_c 18.2676 _cell_angle_alpha 90.0 _cell_angle_beta 91.5185 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.993172590 0.250996620 0.739496100 O2 O 1.114915390 0.142210190 0.633824650 O3 O 1.110494410 0.559854290 0.621010140 O4 O 1.221566120 0.451163640 0.531210330 C1 C 1.022407950 0.347645950 0.709946120 C2 C 1.105509870 0.351271610 0.638058850 C3 C 1.146638870 0.244336880 0.603258490 C4 C 1.226436540 0.243814900 0.532964560 C5 C 1.259997090 0.347681710 0.499715800 C6 C 1.141636940 0.461175510 0.601449680 C7 C 0.969529320 0.458201340 0.749180960 C8 C 1.343987560 0.362168920 0.426770510 H1 H 1.059666840 0.161046460 0.682916230 H2 H 1.258294990 0.160962980 0.507335200 H3 H 1.091035270 0.511967190 0.761247610 H4 H 0.878932520 0.512590030 0.714781620 H5 H 0.903342360 0.433384180 0.799659840 H6 H 1.245153860 0.403028470 0.388450320 H7 H 1.463114730 0.420424650 0.431542310 H8 H 1.386020420 0.277532550 0.404804740 O5 O 0.959963690 0.996217720 0.763950740 O6 O 1.100689080 1.099035710 0.870766780 O7 O 1.082409580 0.681158050 0.878583840 O8 O 1.198095190 0.785752130 0.971611000 C9 C 0.988867870 0.898100770 0.792265870 C10 C 1.075956880 0.890615220 0.865126050 C11 C 1.129302230 0.995610170 0.900655500 C12 C 1.217704520 0.992708340 0.971060970 C13 C 1.247533030 0.887448160 1.003823890 C14 C 1.113166930 0.779012380 0.900379120 C15 C 0.934235320 0.789942940 0.749714060 C16 C 1.338526560 0.869274420 1.076952970 H9 H 1.037790570 1.083468360 0.821485800 H10 H 1.258058620 1.074168340 0.997282310 H11 H 1.057514510 0.747880730 0.728776870 H12 H 0.867583620 0.724817710 0.783678240 H13 H 0.846061940 0.817202600 0.703679690 H14 H 1.247797130 0.819583880 1.112312150 H15 H 1.463601690 0.817216020 1.071009470 H16 H 1.373393420 0.953025370 1.102742700 #END data_NPL2016_0K_JIWPEL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.0085 _cell_length_b 11.8488 _cell_length_c 25.5175 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.121177410 0.738531810 0.059093190 O2 O 0.393198760 1.182378950 0.217019300 O3 O 0.131339490 1.509208830 0.096685770 O4 O 0.503726990 1.660744570 0.176191270 O5 O 0.148663400 1.701560310 0.234986330 C1 C 0.201762300 0.823642810 0.078472610 C2 C 0.378482430 0.888626260 0.052391860 C3 C 0.483599400 0.975594070 0.075202640 C4 C 0.669729340 1.037687370 0.048465240 C5 C 0.621543060 1.164704940 0.045407280 C6 C 0.549845860 1.215863010 0.098026120 C7 C 0.468104430 1.336672930 0.089956190 C8 C 0.620765980 1.421618890 0.062386780 C9 C 0.532671760 1.538346950 0.080307590 C10 C 0.346481310 1.516489180 0.121014870 C11 C 0.402426610 1.394898590 0.141956880 C12 C 0.206228160 1.328788810 0.164928200 C13 C 0.255084530 1.201934800 0.171974870 C14 C 0.360462910 1.146343910 0.123208020 C15 C 0.423556880 1.017485760 0.129622890 C16 C 0.227172260 0.955799300 0.152328080 C17 C 0.125931460 0.868454180 0.129401940 C18 C 0.624261670 0.995918110 0.166704680 C19 C 0.597033530 1.402527160 0.181052780 C20 C 0.341590640 1.605055510 0.164619300 C21 C 0.131527320 1.615280810 0.197611180 H1 H 0.309313850 1.205816150 0.247237580 H2 H 0.107594300 1.579234360 0.078367750 H3 H 0.303426770 1.704561320 0.245203380 H4 H 0.425925710 0.859191540 0.013696080 H5 H 0.695762900 1.003115780 0.009269840 H6 H 0.824488950 1.024121200 0.070301430 H7 H 0.487290950 1.178284130 0.016948980 H8 H 0.767698810 1.209166400 0.030455310 H9 H 0.694125130 1.216564380 0.124182910 H10 H 0.314735840 1.331577950 0.066795390 H11 H 0.616907770 1.412182970 0.019892980 H12 H 0.793634570 1.410254990 0.074732740 H13 H 0.662576320 1.589793430 0.098038500 H14 H 0.464209200 1.586992040 0.047666150 H15 H 0.063010750 1.338269120 0.138964090 H16 H 0.156056520 1.361900610 0.203240690 H17 H 0.094438990 1.160387960 0.178476170 H18 H 0.224948850 1.146343940 0.094295630 H19 H 0.175124420 0.983236200 0.191001920 H20 H -0.011057260 0.823997780 0.147817320 H21 H 0.584412560 1.022319200 0.206338050 H22 H 0.771091280 1.042907360 0.154284700 H23 H 0.664880670 0.906101750 0.166174100 H24 H 0.540294090 1.438373550 0.218190010 H25 H 0.731828970 1.455739120 0.166665480 H26 H 0.662132310 1.319267370 0.190110600 H27 H -0.012164830 1.631961570 0.172580710 H28 H 0.101988150 1.532030560 0.215507740 #END data_NPL2016_0K_JIWPEL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.3717 _cell_length_b 12.9014 _cell_length_c 11.0011 _cell_angle_alpha 90.0 _cell_angle_beta 90.6027 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.899627190 0.396847220 0.273077300 O2 O 0.788023750 0.387020280 -0.345050880 O3 O 1.054006090 0.757615180 -0.470143420 O4 O 0.736453440 0.707992970 -0.715737580 O5 O 1.083174210 0.632882050 -0.811414290 C1 C 0.850158950 0.411726530 0.166791390 C2 C 0.958142370 0.359629510 0.065721010 C3 C 0.892639310 0.370299510 -0.049323140 C4 C 0.709740380 0.436360140 -0.089181260 C5 C 0.789614230 0.518001980 -0.186209680 C6 C 0.909944770 0.469256500 -0.293339430 C7 C 0.972708610 0.550014330 -0.389597410 C8 C 0.790875400 0.619607600 -0.430178390 C9 C 0.852643480 0.717729230 -0.507506840 C10 C 0.673664720 0.795801710 -0.481771690 C11 C 0.563391420 0.759775980 -0.364068280 C12 C 0.703557930 0.672308530 -0.315387330 C13 C 0.614080610 0.594614210 -0.224902850 C14 C 0.524555690 0.649388430 -0.113275060 C15 C 0.446683910 0.572551300 -0.017742890 C16 C 0.618790170 0.497800270 0.015585340 C17 C 0.681321510 0.483657950 0.131159040 C18 C 0.535107350 0.362160530 -0.137553830 C19 C 0.621165550 0.558661810 -0.501096500 C20 C 0.877993750 0.694671300 -0.642794990 C21 C 1.080922060 0.645352320 -0.684798790 H1 H 0.847433700 0.367881870 -0.421871380 H2 H 1.038262750 0.790407990 -0.392290600 H3 H 0.937589430 0.635493150 -0.837400720 H4 H 1.088579060 0.309725680 0.090642450 H5 H 0.970610760 0.327969270 -0.121099770 H6 H 0.907894640 0.564279070 -0.137277680 H7 H 1.056386100 0.436822020 -0.256471630 H8 H 1.098908470 0.598119920 -0.352403020 H9 H 1.040638360 0.508093180 -0.466443770 H10 H 0.565991970 0.798376440 -0.559232020 H11 H 0.742229420 0.873052820 -0.473018470 H12 H 0.546145170 0.822592080 -0.298582430 H13 H 0.405862030 0.730617400 -0.384600850 H14 H 0.838607430 0.708585070 -0.268703500 H15 H 0.486426470 0.551962890 -0.269463590 H16 H 0.396536260 0.700939460 -0.140985080 H17 H 0.647063280 0.698333190 -0.072261900 H18 H 0.394844210 0.613337660 0.063565270 H19 H 0.311254470 0.530028670 -0.054398370 H20 H 0.608819910 0.525829130 0.205040550 H21 H 0.455820520 0.327089920 -0.060245610 H22 H 0.601317620 0.302047150 -0.194553490 H23 H 0.417928160 0.403483160 -0.191785490 H24 H 0.546928350 0.500539050 -0.444536050 H25 H 0.691134090 0.517964150 -0.577876770 H26 H 0.500461670 0.609643260 -0.538725020 H27 H 1.213429350 0.693177030 -0.655269430 H28 H 1.096264340 0.570712360 -0.636889070 #END data_NPL2016_0K_JUBFOB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.2059 _cell_length_b 9.3768 _cell_length_c 20.9756 _cell_angle_alpha 90.0 _cell_angle_beta 97.9491 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.109202640 0.625369640 0.473094950 O2 O 0.292078810 0.516241010 0.581807840 O3 O 0.916467840 0.790938150 0.564548790 C1 C 0.291599430 0.671056950 0.492227900 C2 C 0.407847900 0.611975120 0.553400550 C3 C 0.613449470 0.648836230 0.577988910 C4 C 0.729614430 0.756179700 0.544356730 C5 C 0.720918860 0.925237220 0.451969360 C6 C 0.616662290 0.986594550 0.395534510 C7 C 0.406107010 0.944964540 0.370427010 C8 C 0.299131570 0.841687260 0.401823320 C9 C 0.403126830 0.780419490 0.458466340 C10 C 0.614863910 0.822034870 0.483818880 C11 C 0.725864210 0.588170130 0.640333610 C12 C 0.676151350 0.676599150 0.696746530 C13 C 0.812483700 0.760776220 0.734673410 C14 C 1.045485790 0.788737320 0.725968660 C15 C 0.737027550 0.837681790 0.790692960 H1 H 0.156698460 0.500966390 0.553072770 H2 H 0.884410070 0.955646140 0.472182670 H3 H 0.699779480 1.067080730 0.370982620 H4 H 0.325912490 0.992996220 0.326470780 H5 H 0.135901330 0.807157080 0.383392820 H6 H 0.509474380 0.667230740 0.706819930 H7 H 0.667809690 0.479329060 0.645628870 H8 H 0.900014910 0.584070880 0.638212570 H9 H 1.075162210 0.903877470 0.725619920 H10 H 1.087980610 0.745926720 0.681170330 H11 H 1.156636210 0.744956890 0.766422120 H12 H 0.834080620 0.805525400 0.836093370 H13 H 0.566330820 0.815861650 0.794263940 H14 H 0.757462650 0.953228710 0.786427820 #END data_NPL2016_0K_JUBFOB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.0032 _cell_length_b 10.0457 _cell_length_c 10.2427 _cell_angle_alpha 97.2322 _cell_angle_beta 95.9417 _cell_angle_gamma 89.5461 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.894434910 0.132771150 0.063780320 O2 O 0.697506010 0.000694370 -0.152792590 O3 O 0.086647660 0.295620020 -0.121248070 C1 C 0.712036680 0.177209020 0.025379580 C2 C 0.587954690 0.105872790 -0.096518420 C3 C 0.381591000 0.141931260 -0.145874190 C4 C 0.273221350 0.260311450 -0.079790230 C5 C 0.296850650 0.449837470 0.104220400 C6 C 0.408461050 0.521595260 0.216917480 C7 C 0.619339500 0.481026750 0.267561010 C8 C 0.719269130 0.368379410 0.205372140 C9 C 0.607880220 0.296557180 0.092287420 C10 C 0.395792000 0.337087230 0.041158280 C11 C 0.261330140 0.069435680 -0.270599800 C12 C 0.323897560 0.129068390 -0.390097400 C13 C 0.192473340 0.197595140 -0.471167890 C14 C -0.048036760 0.233093550 -0.455335320 C15 C 0.282273810 0.247614510 -0.588308730 H1 H 0.835308190 -0.009157190 -0.095679980 H2 H 0.132995920 0.479349600 0.063422490 H3 H 0.330868710 0.609422860 0.265542060 H4 H 0.705280140 0.537207350 0.355330150 H5 H 0.882592100 0.334509690 0.242548990 H6 H 0.496887870 0.112052660 -0.410226010 H7 H 0.309640640 -0.036213250 -0.278774040 H8 H 0.081861100 0.075500520 -0.263395680 H9 H -0.109098560 0.196925560 -0.369831850 H10 H -0.156402290 0.193460360 -0.544278020 H11 H -0.067637480 0.342332700 -0.443728930 H12 H 0.190796070 0.201919240 -0.681110300 H13 H 0.459671420 0.224660710 -0.592256300 H14 H 0.261111290 0.356395210 -0.585066850 #END data_NPL2016_0K_JUDRIJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8564 _cell_length_b 8.8303 _cell_length_c 14.0825 _cell_angle_alpha 90.0 _cell_angle_beta 93.743 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145416500 0.736266400 0.349266930 C2 C 0.210419590 0.653939150 0.413701150 C3 C 0.275009120 0.398662710 0.523871650 C4 C 0.319571310 0.292424650 0.449883940 C5 C 0.400790390 0.303603570 0.299330960 C6 C 0.404688590 0.409645320 0.215318930 C7 C 0.279483100 0.537379210 0.103060930 C8 C 0.153923190 0.555845460 0.079838140 C9 C -0.007121800 0.672157620 0.140052330 C10 C -0.037977720 0.784337670 0.215838080 C11 C 0.193957450 0.855846590 0.298416510 C12 C 0.327474630 0.686075790 0.428667670 N1 N 0.233497260 0.953285780 0.256995460 N2 N 0.422831130 0.712266440 0.440873570 O1 O 0.340884350 0.378394940 0.369186720 O2 O 0.293291830 0.425043340 0.174453260 O3 O 0.110061030 0.647752150 0.150916870 S1 S -0.003198220 0.712456770 0.336653550 S2 S 0.150752950 0.509886720 0.482336480 H1 H 0.340791780 0.476899490 0.550499960 H2 H 0.246521990 0.334366660 0.584011700 H3 H 0.257898600 0.202371350 0.431428150 H4 H 0.397392500 0.238940470 0.480983980 H5 H 0.487127440 0.275977250 0.327254650 H6 H 0.357643300 0.198213460 0.276711450 H7 H 0.461309330 0.363057410 0.163655020 H8 H 0.438254870 0.519638470 0.240159050 H9 H 0.315308930 0.646117500 0.127824850 H10 H 0.321113300 0.502903100 0.038847850 H11 H 0.113663880 0.443804000 0.077654740 H12 H 0.138720770 0.609758860 0.009730550 H13 H -0.031363730 0.720226130 0.069411720 H14 H -0.053542870 0.565425050 0.147255420 H15 H -0.129085970 0.803060360 0.213044900 H16 H 0.004147620 0.892761300 0.207446640 #END data_NPL2016_0K_JUDRIJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.8207 _cell_length_b 21.8437 _cell_length_c 8.8615 _cell_angle_alpha 90.0 _cell_angle_beta 111.1592 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.077259900 0.775498660 0.989470980 S2 S 0.214831290 0.848491540 1.322850550 O1 O 0.552529870 0.927393580 1.355297010 O2 O 0.656824610 0.876248060 1.106763770 O3 O 0.382036240 0.808140320 0.848603240 N1 N 0.057091610 0.911467140 0.725329170 N2 N 0.202508150 1.003716650 1.133444650 C1 C 0.131468740 0.854419680 0.995797580 C2 C 0.184498700 0.886076390 1.137569570 C3 C 0.331881450 0.906994760 1.473008380 C4 C 0.535492290 0.910817000 1.502321030 C5 C 0.733323420 0.929483040 1.356260670 C6 C 0.723561910 0.932846150 1.182968070 C7 C 0.641980630 0.874476250 0.942954400 C8 C 0.570831730 0.812287460 0.873806690 C9 C 0.311453580 0.748219720 0.821870760 C10 C 0.111157310 0.750363400 0.804824200 C11 C 0.090478000 0.885864130 0.846743140 C12 C 0.194433970 0.950910220 1.135289700 H1 H 0.264700030 0.951022540 1.434878300 H2 H 0.310306850 0.892571970 1.582685610 H3 H 0.599245090 0.945218340 1.596938310 H4 H 0.602015810 0.866490870 1.544828860 H5 H 0.809136720 0.888102350 1.413342360 H6 H 0.806655560 0.969693660 1.423656420 H7 H 0.632052360 0.970461690 1.120718090 H8 H 0.861259750 0.942361930 1.181543950 H9 H 0.776966010 0.881919740 0.933324070 H10 H 0.548102130 0.910143540 0.872240040 H11 H 0.592369470 0.805717250 0.758887950 H12 H 0.648327310 0.776921700 0.959359180 H13 H 0.389158620 0.718774050 0.924252850 H14 H 0.321061180 0.728803380 0.710444040 H15 H 0.051301500 0.704594600 0.782685040 H16 H 0.032487120 0.780023000 0.704899920 #END data_NPL2016_0K_JULBUN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4096 _cell_length_b 8.4993 _cell_length_c 12.5553 _cell_angle_alpha 90.0 _cell_angle_beta 106.6861 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.592656220 0.120178030 0.420228120 N2 N 1.037326200 0.374847440 0.268629340 N3 N 0.881714480 0.178144640 0.463045520 N4 N 0.327347910 0.186703330 0.152740060 C1 C 0.734206100 0.129947800 0.375397620 C2 C 0.858194190 0.333128660 0.508169700 C3 C 0.704533230 0.331565260 0.549656610 C4 C 0.553516240 0.274420960 0.458143570 C5 C 1.030264990 0.172631820 0.426195290 C6 C 1.034242810 0.286357470 0.337569360 C7 C 0.450687390 0.043082400 0.344717260 C8 C 0.381298430 0.123861730 0.236732550 H1 H 1.044992990 0.054349710 0.396095510 H2 H 1.138331480 0.195425220 0.497347920 H3 H 0.846201230 0.426862390 0.445509720 H4 H 0.968899300 0.359544520 0.576569800 H5 H 0.682184050 0.449753890 0.576516650 H6 H 0.725435550 0.252196700 0.620807800 H7 H 0.446192420 0.261815850 0.490037250 H8 H 0.520617420 0.360245460 0.389286340 H9 H 0.352084930 0.032765500 0.385122290 H10 H 0.485240830 -0.076344670 0.327680110 H11 H 0.708293960 0.211780990 0.303452540 H12 H 0.756944860 0.013125800 0.346360620 #END data_NPL2016_0K_JULBUN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9966 _cell_length_b 6.3611 _cell_length_c 13.1297 _cell_angle_alpha 90.0 _cell_angle_beta 100.425 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.250172780 0.137225950 0.855718610 N2 N 0.036079590 0.149962810 0.778986830 N3 N 0.388557240 -0.315410250 0.977358000 N4 N -0.140769130 -0.309217640 0.777256280 C1 C 0.146333610 0.017859070 0.798891920 C2 C 0.226239310 0.206005880 0.956783230 C3 C 0.108123470 0.337275570 0.941289490 C4 C 0.001039310 0.217600520 0.876594380 C5 C 0.366666410 0.026533210 0.862298970 C6 C 0.378985010 -0.165813160 0.927013720 C7 C -0.065268780 0.049336250 0.709914170 C8 C -0.107743100 -0.152331710 0.747785660 H1 H 0.169144670 -0.029345370 0.724516200 H2 H 0.129468930 -0.126925220 0.841578290 H3 H 0.305190920 0.298958860 0.994658110 H4 H 0.217025130 0.070318720 1.007260780 H5 H 0.123418290 0.482857160 0.901245610 H6 H 0.085111270 0.377811930 1.016436270 H7 H -0.024492190 0.082123670 0.920909180 H8 H -0.080328300 0.318731840 0.858207420 H9 H 0.442168800 0.132583740 0.894444870 H10 H 0.380045390 -0.016935750 0.784534790 H11 H -0.037849940 0.019583580 0.635178000 H12 H -0.143972130 0.156955460 0.695903270 #END data_NPL2016_0K_JULHED # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 11.7722 _cell_length_b 6.3639 _cell_length_c 9.0139 _cell_angle_alpha 90.0 _cell_angle_beta 93.7314 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.508891390 0.874732230 0.304326290 C2 C 0.572357670 1.058199500 0.284258290 C3 C 0.533091540 1.219206830 0.190037550 C4 C 0.426723550 1.201906900 0.115145800 C5 C 0.360851410 1.023149930 0.134688250 C6 C 0.401651680 0.862213880 0.227419370 C7 C 0.548122450 0.695965360 0.397709310 C8 C 0.491169940 0.125413480 0.695419230 C9 C 0.427475160 -0.057662220 0.716059300 C10 C 0.467282950 -0.219466990 0.809235730 C11 C 0.574116990 -0.203033930 0.882973500 C12 C 0.640100910 -0.024557630 0.863020220 C13 C 0.598925490 0.136946180 0.771065400 C14 C 0.451774340 0.304996940 0.602915320 N1 N 0.474687980 0.585185780 0.461450720 N2 N 0.683830530 1.091802250 0.365921460 N3 N 0.525011150 0.414522620 0.537830500 N4 N 0.315737960 -0.091148510 0.634956270 O1 O 0.705130250 0.989835980 0.479690250 O2 O 0.747826570 1.221376940 0.315951250 O3 O 0.293059400 0.014100570 0.523068550 O4 O 0.252807920 -0.223710150 0.683554850 H1 H 0.586392560 1.355603540 0.178215090 H2 H 0.395390050 1.327468730 0.042457130 H3 H 0.277631700 1.008714810 0.076842700 H4 H 0.351869450 0.721822930 0.242241300 H5 H 0.638113620 0.657241280 0.410143820 H6 H 0.413972090 -0.355820140 0.821147680 H7 H 0.605753070 -0.329130660 0.954974410 H8 H 0.723719080 -0.010815030 0.919874440 H9 H 0.648842130 0.277068070 0.755877590 H10 H 0.361912240 0.344930840 0.591915810 #END data_NPL2016_0K_JULHED02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7111 _cell_length_b 14.9132 _cell_length_c 6.2729 _cell_angle_alpha 90.0 _cell_angle_beta 112.7768 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.728761250 0.605410760 0.096910030 O2 O 0.661893270 0.713037130 -0.154818010 O3 O 0.271238470 0.395364810 0.905928980 O4 O 0.338754760 0.286914300 1.155427620 N1 N 0.435591080 0.506878930 0.385815650 N2 N 0.617607920 0.654820050 -0.048204730 N3 N 0.564149920 0.492612160 0.612168590 N4 N 0.382626340 0.345487970 1.049363670 C1 C 0.353289580 0.603167950 0.060080100 C2 C 0.415128350 0.642016290 -0.101769020 C3 C 0.291198870 0.669070260 -0.319616340 C4 C 0.099599190 0.655521710 -0.383158700 C5 C 0.033930000 0.615786370 -0.227458730 C6 C 0.159053860 0.590293900 -0.009197900 C7 C 0.478730840 0.575646720 0.294565370 C8 C 0.645974940 0.396912400 0.938826660 C9 C 0.584903290 0.358131890 1.101431140 C10 C 0.709494380 0.330867070 1.318731680 C11 C 0.901026470 0.344153030 1.380993300 C12 C 0.965970620 0.383795670 1.224505890 C13 C 0.840191760 0.409465010 1.006779110 C14 C 0.519893820 0.424552600 0.704763500 H1 H 0.347380670 0.699626310 -0.435496510 H2 H 0.002324060 0.675703450 -0.553298670 H3 H -0.115432640 0.604970840 -0.276075960 H4 H 0.109666930 0.560063800 0.113696220 H5 H 0.605678080 0.613723460 0.388650460 H6 H 0.653874070 0.300339330 1.435198090 H7 H 0.998814410 0.323822940 1.550719200 H8 H 1.115283600 0.394382560 1.272084140 H9 H 0.888994300 0.439602750 0.883248840 H10 H 0.391897260 0.387012320 0.611908200 #END data_NPL2016_0K_JULZAR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 13.0606 _cell_length_b 3.7162 _cell_length_c 15.0692 _cell_angle_alpha 90.0 _cell_angle_beta 116.4484 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.792262470 0.289350010 0.172664430 O2 O 0.208110910 -0.292757410 -0.172240020 C1 C 0.596089790 0.126346340 0.081608800 C2 C 0.605541800 0.014608320 -0.003077550 C3 C 0.490453760 0.111339500 0.084373250 C4 C 0.698416780 0.259735820 0.169114060 C5 C 0.403874830 -0.124309370 -0.081788950 C6 C 0.394492460 -0.013514410 0.003000150 C7 C 0.509570280 -0.110130110 -0.084462320 C8 C 0.301753500 -0.260655720 -0.168973840 H1 H 0.688395960 0.028699100 -0.003003450 H2 H 0.484343350 0.198057130 0.150606270 H3 H 0.682725580 0.334443090 0.233369400 H4 H 0.311699470 -0.028488070 0.003024220 H5 H 0.515724030 -0.197491820 -0.150626610 H6 H 0.317424400 -0.335413810 -0.233236240 O3 O 0.122210820 0.722785750 0.327969490 O4 O -0.122209520 0.273778210 0.671932260 C9 C 0.015969470 0.613502690 0.419251950 C10 C 0.108270300 0.472374140 0.502575150 C11 C -0.092003360 0.640441110 0.417132850 C12 C 0.032342190 0.735100560 0.332668390 C13 C -0.015703820 0.386427180 0.581050900 C14 C -0.108022860 0.527322650 0.497698260 C15 C 0.092259860 0.359385290 0.583157650 C16 C -0.032142180 0.264041660 0.667540500 H7 H 0.190775370 0.454686570 0.502080130 H8 H -0.162891740 0.750326790 0.352027440 H9 H -0.045998490 0.842127550 0.270188030 H10 H -0.190551380 0.544700110 0.498157300 H11 H 0.163146800 0.249459720 0.648257390 H12 H 0.046323000 0.158660480 0.730217030 #END data_NPL2016_0K_JULZAR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 13.1092 _cell_length_b 3.6829 _cell_length_c 13.5712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816712730 0.364938270 0.214716500 C2 C 0.923433280 0.369702210 0.211229700 C3 C 0.929351070 0.137501630 0.376926560 C4 C 0.822633240 0.133429330 0.380477060 C5 C 0.766292240 0.246587880 0.299694190 C6 C 0.979771660 0.256512720 0.292011910 C7 C 0.757003470 0.488238630 0.128078560 C8 C 0.989065440 0.016388320 0.463786530 O1 O 0.664980500 0.500581190 0.125096060 O2 O 1.081091520 0.004365760 0.466809000 H1 H 0.961573180 0.462635710 0.144904050 H2 H 0.784488190 0.041094370 0.446862440 H3 H 0.683691380 0.246596840 0.300277800 H4 H 1.062373820 0.257064730 0.291492140 H5 H 0.803871140 0.572551930 0.063856200 H6 H 0.942202010 -0.066513840 0.528146000 #END data_NPL2016_0K_KACRUC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3681 _cell_length_b 12.5666 _cell_length_c 6.7738 _cell_angle_alpha 90.0 _cell_angle_beta 91.9005 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.925615420 0.183638420 0.014604920 O2 O 0.936044810 0.037819020 0.198042250 O3 O 0.847777110 -0.118604870 0.086001210 C1 C 0.873221670 0.114920950 0.098418040 C2 C 0.876023560 -0.057627500 0.253641310 C3 C 0.763380020 -0.034402170 0.364385830 C4 C 0.687234530 0.038299230 0.233624530 C5 C 0.564879670 0.040983570 0.241143930 C6 C 0.499277100 0.112132380 0.124709760 C7 C 0.555070000 0.182351640 -0.001003580 C8 C 0.676878320 0.181195900 -0.008725850 C9 C 0.742814660 0.109779650 0.107806590 C10 C 0.796453890 0.024945220 0.557881180 C11 C 0.703376630 -0.140270850 0.412013990 H1 H 0.919824550 -0.146050780 0.035284420 H2 H 0.940449550 -0.097757940 0.351384680 H3 H 0.519773760 -0.013048480 0.337394170 H4 H 0.404165140 0.112504830 0.132038960 H5 H 0.503878460 0.237587930 -0.091608670 H6 H 0.723393650 0.235122970 -0.103275880 H7 H 0.851726240 -0.025145880 0.655085220 H8 H 0.716797390 0.045043360 0.635493260 H9 H 0.844024790 0.098421820 0.529541970 H10 H 0.763960840 -0.190670280 0.499070110 H11 H 0.676514490 -0.182651430 0.277772480 H12 H 0.626450930 -0.127189600 0.501169670 #END data_NPL2016_0K_KACRUC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.5817 _cell_length_b 11.9037 _cell_length_c 7.1125 _cell_angle_alpha 90.0 _cell_angle_beta 96.41 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.038511070 0.812892250 0.023476600 O2 O 0.032185740 0.959978630 0.210699540 O3 O 0.070702780 1.131945080 0.136905760 C1 C 0.063303980 0.884190740 0.120155430 C2 C 0.059811200 1.060704760 0.284856480 C3 C 0.115963390 1.036747300 0.408779430 C4 C 0.153096520 0.966970430 0.291440070 C5 C 0.244733320 0.899799930 0.215019290 C6 C 0.212540850 0.968427360 0.320901830 C7 C 0.217973240 0.827888510 0.078088810 C8 C 0.158842190 0.824827830 0.048425550 C9 C 0.126475340 0.893792860 0.154285130 C10 C 0.143394600 1.148897230 0.475185850 C11 C 0.102887050 0.967406420 0.582255320 H1 H 0.034828710 1.155693380 0.070987380 H2 H 0.028607580 1.096980830 0.370358100 H3 H 0.290914480 0.902719500 0.239441000 H4 H 0.234184910 1.023840410 0.426243780 H5 H 0.243097110 0.774617740 -0.004245340 H6 H 0.136552710 0.769448880 -0.055616010 H7 H 0.113303980 1.198275050 0.547619060 H8 H 0.155442680 1.197691560 0.356379650 H9 H 0.181070770 1.135074140 0.576382450 H10 H 0.078684590 0.891691140 0.540299960 H11 H 0.077955690 1.017273350 0.672795250 H12 H 0.142644850 0.942670960 0.665319390 O4 O 0.503352210 0.320466810 0.176609000 O5 O 0.475823390 0.497760210 0.195009170 O6 O 0.405822000 0.560645560 -0.037110250 C12 C 0.465058260 0.384728340 0.195172440 C13 C 0.428263470 0.572432520 0.152433220 C14 C 0.380958680 0.551947210 0.279658640 C15 C 0.364470420 0.428440660 0.262632030 C16 C 0.298121890 0.274824630 0.284129160 C17 C 0.310296170 0.389317860 0.290204250 C18 C 0.340055910 0.197188200 0.250608150 C19 C 0.394131570 0.234923470 0.222470530 C20 C 0.406497030 0.349727480 0.229018340 C21 C 0.331234690 0.631999180 0.218989400 C22 C 0.404719660 0.576759220 0.486593870 H13 H 0.433448470 0.590627580 -0.113595450 H14 H 0.447088290 0.655577080 0.180519730 H15 H 0.255645630 0.246272390 0.305286760 H16 H 0.277060300 0.448134730 0.316277470 H17 H 0.330505670 0.108150300 0.245853530 H18 H 0.427693860 0.177215680 0.194853350 H19 H 0.346158250 0.719022530 0.229157190 H20 H 0.313076030 0.615696730 0.074044330 H21 H 0.297828770 0.624125910 0.312739670 H22 H 0.439513020 0.519980100 0.535902120 H23 H 0.420303070 0.663211450 0.501316670 H24 H 0.370954980 0.565948790 0.578338040 #END data_NPL2016_0K_KADNEI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.7646 _cell_length_b 6.2811 _cell_length_c 20.5691 _cell_angle_alpha 90.0 _cell_angle_beta 96.2713 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.511611100 0.117341830 0.793222870 N1 N 0.361876430 0.621774310 0.753623830 N2 N 0.654069420 0.630223170 0.445475650 N3 N 0.333253480 0.469393210 1.146756240 C1 C 0.308271660 0.807724990 0.739607220 C2 C 0.436236110 0.627611870 0.717480540 C3 C 0.487188640 0.424952800 0.726568820 C4 C 0.479072700 0.294472380 0.786264740 C5 C 0.434093210 0.394390670 0.838675290 C6 C 0.387663150 0.600988730 0.823507170 C7 C 0.437692500 0.288920440 0.896197670 C8 C 0.543162160 0.353766060 0.686205530 C9 C 0.568761200 0.436138760 0.625394250 C10 C 0.622723440 0.308178720 0.591498800 C11 C 0.651673130 0.370288180 0.533408010 C12 C 0.628517580 0.569583670 0.504967970 C13 C 0.577792370 0.703320410 0.540136520 C14 C 0.549091840 0.638257360 0.598197920 C15 C 0.408500910 0.345320140 0.958423840 C16 C 0.411641880 0.187561070 1.007287640 C17 C 0.386202510 0.224607140 1.068464320 C18 C 0.357351200 0.427942210 1.085570760 C19 C 0.355007930 0.588251180 1.037210840 C20 C 0.380208620 0.547833180 0.976048410 C21 C 0.723216360 0.517578120 0.419184450 C22 C 0.636275230 0.844051520 0.420945860 C23 C 0.330302480 0.298973230 1.194068660 C24 C 0.292517900 0.670122520 1.159426750 H1 H 0.285425480 0.812283600 0.687524440 H2 H 0.252717110 0.798359710 0.766909530 H3 H 0.341962040 0.958955130 0.752702150 H4 H 0.413189800 0.647131680 0.665769430 H5 H 0.477051940 0.767981270 0.731771830 H6 H 0.329960770 0.604425830 0.848453510 H7 H 0.427384270 0.738901230 0.842167290 H8 H 0.470170040 0.136349490 0.895806410 H9 H 0.572715430 0.203113730 0.701659180 H10 H 0.641802250 0.153866290 0.611760290 H11 H 0.692901550 0.263510150 0.510245780 H12 H 0.561548580 0.861867530 0.522615160 H13 H 0.512669370 0.750976870 0.623405720 H14 H 0.433947580 0.029848700 0.996030430 H15 H 0.388724650 0.094789840 1.103079510 H16 H 0.334044820 0.747158770 1.047699860 H17 H 0.379518490 0.679154540 0.942124170 H18 H 0.785348180 0.544486220 0.447850610 H19 H 0.710993130 0.346672900 0.416700640 H20 H 0.727526780 0.572705690 0.369411680 H21 H 0.569398840 0.884658140 0.423321920 H22 H 0.675670600 0.966044320 0.448234720 H23 H 0.648408740 0.851052660 0.369836610 H24 H 0.389588050 0.207549630 1.198618980 H25 H 0.322853710 0.367381810 1.241771000 H26 H 0.277331230 0.187529130 1.181120390 H27 H 0.281269550 0.675984090 1.210690370 H28 H 0.333444160 0.805166840 1.150330170 H29 H 0.231128570 0.691064030 1.129294190 #END data_NPL2016_0K_KADNEI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 12.2485 _cell_length_b 21.8335 _cell_length_c 7.837 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.230808940 0.435332190 0.487726030 N1 N 0.545921790 0.461307960 0.423008300 N2 N 0.315112860 0.810392430 0.295816990 N3 N 0.520838160 0.096737940 0.254899890 C1 C 0.662880420 0.471044300 0.416698900 C2 C 0.484995500 0.513227600 0.356767610 C3 C 0.364883680 0.506421180 0.393465010 C4 C 0.322111460 0.443606080 0.427865990 C5 C 0.394428400 0.391209770 0.380491770 C6 C 0.512276090 0.404843750 0.340111910 C7 C 0.292015390 0.552807520 0.400733160 C8 C 0.303672060 0.617999030 0.369911240 C9 C 0.216334210 0.656519680 0.416234770 C10 C 0.218916800 0.719199230 0.392421880 C11 C 0.310651860 0.747783680 0.317543090 C12 C 0.397117800 0.709343650 0.265038000 C13 C 0.393383470 0.646676700 0.290876580 C14 C 0.349174520 0.334822840 0.382347960 C15 C 0.395885690 0.275373750 0.342796630 C16 C 0.343050780 0.222700420 0.405112400 C17 C 0.382334140 0.164270550 0.376302930 C18 C 0.478453470 0.154681560 0.280235960 C19 C 0.529102500 0.207135160 0.210474210 C20 C 0.489199800 0.265373050 0.241935550 C21 C 0.218343310 0.847115630 0.327450320 C22 C 0.404720180 0.837469340 0.200959800 C23 C 0.457510080 0.043120860 0.301719170 C24 C 0.609874150 0.087862710 0.135251370 H1 H 0.683487490 0.513285090 0.484072980 H2 H 0.694778240 0.474813490 0.284836550 H3 H 0.704847100 0.433060800 0.479401240 H4 H 0.499814800 0.519215680 0.217723640 H5 H 0.515335590 0.554587800 0.419436990 H6 H 0.563435080 0.367578930 0.387844010 H7 H 0.526062560 0.407375180 0.200045900 H8 H 0.210519570 0.538451230 0.438285030 H9 H 0.144533110 0.636087260 0.473848130 H10 H 0.149328970 0.746123100 0.431851370 H11 H 0.467615920 0.728506800 0.201617820 H12 H 0.460729770 0.619636670 0.243640140 H13 H 0.264962260 0.334012200 0.426025380 H14 H 0.268924700 0.228271030 0.479214450 H15 H 0.337420860 0.125884530 0.427628070 H16 H 0.599816380 0.202475970 0.129109990 H17 H 0.529755190 0.303579690 0.181358140 H18 H 0.193912190 0.844892100 0.461680760 H19 H 0.148634640 0.832726570 0.248982650 H20 H 0.236412900 0.894773570 0.297972840 H21 H 0.483288360 0.825688540 0.258608890 H22 H 0.396843960 0.887122440 0.204204800 H23 H 0.406375170 0.822768370 0.066835200 H24 H 0.428129480 0.046736440 0.432809730 H25 H 0.509500960 0.002734140 0.293878260 H26 H 0.386310330 0.036043890 0.218430210 H27 H 0.585600990 0.095999300 0.002036800 H28 H 0.638963570 0.040852530 0.145667370 H29 H 0.678333210 0.118037090 0.165359350 #END data_NPL2016_0K_KAHLEK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 5.4389 _cell_length_b 33.4312 _cell_length_c 8.7762 _cell_angle_alpha 90.0 _cell_angle_beta 108.1039 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.197459940 0.706069630 0.410508950 O2 O 0.598362680 0.553750630 0.523834960 C1 C 0.184406540 0.619374120 0.417173170 C2 C 0.402662050 0.688677370 0.432984390 C3 C 0.493204320 0.629112980 0.644774570 C4 C 0.282001420 0.596163450 0.580940210 C5 C 0.434317680 0.644251970 0.466779100 C6 C 0.104516670 0.596148380 0.262938660 C7 C 0.403753470 0.556233300 0.564381120 C8 C 0.455769450 0.657077160 0.769790300 C9 C 0.229997050 0.600127450 0.147317680 C10 C 0.660329970 0.663022030 0.910997160 C11 C -0.184426030 0.547523760 0.092132620 C12 C -0.104283420 0.569635770 0.233102390 C13 C 0.400409230 0.707599960 1.013134320 C14 C 0.222081300 0.676996930 0.752544950 C15 C 0.633759510 0.688034140 1.031785160 C16 C 0.149715600 0.578146990 0.005525250 C17 C -0.057052090 0.551701000 -0.022422150 C18 C 0.195032290 0.701991120 0.872996030 N1 N 0.622034290 0.707781070 0.429250250 N2 N 0.281164200 0.523496050 0.598445580 H1 H 0.141452340 0.593608120 0.646046270 H2 H 0.685625060 0.616008530 0.687989380 H3 H 0.842202220 0.647677300 0.926334610 H4 H 0.062213350 0.673787540 0.643226100 H5 H 0.249655930 0.581668260 -0.082981240 H6 H -0.118982360 0.534523920 -0.132517410 H7 H 0.013095260 0.717324020 0.856866630 H8 H 0.114229920 0.526213210 0.624091610 H9 H 0.340376750 0.496031170 0.577889330 H10 H 0.580740800 0.631487840 0.419989420 H11 H 0.378632750 0.727111590 1.106735540 H12 H 0.025857580 0.639060920 0.420551150 H13 H 0.391356300 0.620574340 0.167289890 H14 H -0.346579880 0.527134380 0.071204670 H15 H -0.205236180 0.566462510 0.321406510 H16 H 0.794978730 0.692134640 1.140270010 H17 H 0.623527120 0.737863530 0.421826460 H18 H 0.794494020 0.693949550 0.455639450 #END data_NPL2016_0K_KAHLEK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7643 _cell_length_b 16.7244 _cell_length_c 5.4755 _cell_angle_alpha 93.4806 _cell_angle_beta 109.0431 _cell_angle_gamma 95.3202 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.984392630 0.087227590 0.696056550 O2 O 0.938978900 0.389942220 0.361887150 N1 N 0.946953500 0.078730900 0.266005950 N2 N 0.882155740 0.455602630 0.690492050 C1 C 1.180173550 0.308270950 0.841641200 C2 C 1.225462030 0.360690570 1.069270590 C3 C 1.377820820 0.405648470 1.163685750 C4 C 1.488493570 0.398631420 1.031860400 C5 C 1.445169250 0.346354830 0.806320040 C6 C 1.292014900 0.301671520 0.711861470 C7 C 1.013526680 0.261529490 0.746939080 C8 C 0.949594250 0.209540950 0.485118410 C9 C 0.962087760 0.120026480 0.496467480 C10 C 0.639902650 0.185419750 0.456066250 C11 C 0.651149820 0.146168150 0.679064370 C12 C 0.518752160 0.096632300 0.694511120 C13 C 0.372478240 0.085246820 0.487940850 C14 C 0.359755060 0.123685540 0.264946830 C15 C 0.492512200 0.173213330 0.249907850 C16 C 0.778248840 0.240704740 0.431224040 C17 C 0.860631020 0.308798060 0.657649130 C18 C 0.898070690 0.387674470 0.554162200 H1 H 0.958775720 0.019357090 0.264185570 H2 H 0.931576110 0.105390480 0.101367400 H3 H 1.140267910 0.365794040 1.173936860 H4 H 1.410691480 0.445864900 1.340481090 H5 H 1.607492730 0.433502590 1.104927580 H6 H 1.530518680 0.340364120 0.702744430 H7 H 1.260000500 0.261421630 0.535648410 H8 H 1.000964340 0.223303630 0.895670590 H9 H 1.001636800 0.233600730 0.345205350 H10 H 0.928776220 0.509687550 0.657559090 H11 H 0.865271610 0.452096690 0.862889630 H12 H 0.764686160 0.152573660 0.839125980 H13 H 0.530299020 0.066424910 0.868194760 H14 H 0.269578820 0.046574540 0.500658200 H15 H 0.246667280 0.115273910 0.102782140 H16 H 0.481900250 0.203269110 0.076016320 H17 H 0.739232090 0.265413810 0.244320950 H18 H 0.797683410 0.316333200 0.798081480 #END data_NPL2016_0K_KAWJAU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.732 _cell_length_b 11.4135 _cell_length_c 11.0834 _cell_angle_alpha 90.0 _cell_angle_beta 107.1489 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.281435930 0.271705450 0.149700520 O1 O 1.031183860 -0.003853050 1.002884230 N1 N 0.730208080 0.076706060 0.587687330 C1 C 0.849205600 -0.018373070 0.591794540 C2 C 0.635851160 0.205032150 0.746731220 C3 C 0.741968650 0.110137080 0.708671900 C4 C 0.632228620 0.185561230 0.884267300 C5 C 0.390255230 0.224222990 0.256807680 C6 C 0.867236310 0.037860810 0.790525550 C7 C 0.934203540 -0.044100730 0.716608190 C8 C 0.873806620 -0.071364610 0.477230890 C9 C 0.501015470 0.055183110 0.383372380 C10 C 0.613038170 0.247814960 0.457044530 C11 C 0.612564740 0.127014770 0.476100110 C12 C 0.499955220 0.297307070 0.347348360 C13 C 0.918064200 -0.003049030 0.385369480 C14 C 0.919359620 0.055537710 0.926691550 C15 C 0.859903880 -0.192981520 0.460093180 C16 C 0.825469600 0.158759440 0.969148550 C17 C 0.389496510 0.103738410 0.272789720 C18 C 1.078654530 -0.133857980 0.766788540 C19 C 0.505190480 0.083038370 0.889143020 C20 C 0.944665060 -0.054757540 0.278747340 C21 C 0.561917420 0.297429450 0.930547970 C22 C 0.888167010 -0.244789620 0.353782550 C23 C 0.929880060 -0.175853380 0.262521410 H1 H 0.502285010 -0.038502670 0.398008420 H2 H 0.497886990 0.390808240 0.330773040 H3 H 0.493767550 0.073007700 0.984580650 H4 H 0.978368670 -0.000595510 0.208556160 H5 H 0.549673030 0.285245800 1.025513280 H6 H 0.553133960 0.000340720 0.861333940 H7 H 0.697651830 0.290650070 0.740977190 H8 H 0.911627330 0.235826810 0.971915380 H9 H 0.652690990 0.371456230 0.932922100 H10 H 0.826034090 0.141763160 1.066266020 H11 H 0.951152100 -0.216093300 0.179480330 H12 H 0.427877420 0.320707220 0.868400580 H13 H 0.497838850 0.209104470 0.682792350 H14 H 1.183109560 -0.099093080 0.847776940 H15 H 0.876639130 -0.339022550 0.341991100 H16 H 0.825304100 -0.246442440 0.530375640 H17 H 0.931423310 0.090969860 0.398047010 H18 H 0.703530100 0.302894810 0.527318950 H19 H 1.024095840 -0.211469360 0.800859040 H20 H 0.369222310 0.099437830 0.825895110 H21 H 0.302271190 0.049666700 0.199614630 H22 H 1.139087730 -0.161811370 0.694113140 #END data_NPL2016_0K_KAWJAU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,1/2+x,1/2+z 3 1/2+y,-x,1/2+z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 +y,1/2-x,1/2-z 7 1/2-y,+x,1/2-z 8 1/2+x,1/2+y,-z _cell_length_a 18.2264 _cell_length_b 18.2264 _cell_length_c 11.5266 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.580180400 0.134810890 0.164751420 F1 F 0.694576920 -0.197457840 -0.501989800 N1 N 0.619679260 0.014901840 -0.180108450 C1 C 0.603187060 0.070891840 -0.010316540 C2 C 0.613994100 0.003395500 -0.062920790 C3 C 0.591054800 0.076999440 0.114118470 C4 C 0.612844930 0.090826810 -0.203294110 C5 C 0.638818200 -0.039765420 -0.262934410 C6 C 0.601901140 0.126263010 -0.098998320 C7 C 0.618454030 -0.068767460 -0.002414620 C8 C 0.595919480 -0.102680230 -0.274387340 C9 C 0.588340600 0.003841430 0.178887040 C10 C 0.635928670 -0.058435720 0.128179950 C11 C 0.612267100 0.120299420 -0.321656430 C12 C 0.717622870 -0.039131460 0.142955980 C13 C 0.700813730 -0.030436750 -0.332441430 C14 C 0.586664500 0.206066250 -0.080111760 C15 C 0.650713310 0.184959170 -0.347202900 C16 C 0.572482690 0.086367940 -0.411073970 C17 C 0.676308920 -0.145733640 -0.423342350 C18 C 0.614847240 -0.156473700 -0.354629930 C19 C 0.619684190 -0.130252370 0.192519160 C20 C 0.571774430 0.115846540 -0.522209930 C21 C 0.719569150 -0.083415710 -0.413834280 C22 C 0.649397850 0.214736070 -0.458335490 C23 C 0.610159770 0.180195730 -0.546412370 H1 H 0.565803660 -0.097612730 -0.010504380 H2 H 0.541622220 0.036929480 -0.392989240 H3 H 0.733714360 0.018590290 -0.323050090 H4 H 0.603106480 0.014612040 0.269140920 H5 H 0.659596500 -0.104343340 -0.042623410 H6 H 0.682513010 0.211193790 -0.279570400 H7 H 0.530544050 -0.013233290 0.178765360 H8 H 0.752387400 -0.083167180 0.109274230 H9 H 0.731836000 0.011340480 0.097123300 H10 H 0.547229720 -0.109017160 -0.221634960 H11 H 0.632843160 -0.125103360 0.284695790 H12 H 0.730874270 -0.031441430 0.234642780 H13 H 0.561749610 -0.145211990 0.185159800 H14 H 0.652418520 -0.175375130 0.157255010 H15 H 0.582369210 -0.205728920 -0.365148290 H16 H 0.568720020 0.232539300 -0.160135500 H17 H 0.767142670 -0.077200900 -0.469133930 H18 H 0.635526840 0.234824470 -0.048707420 H19 H 0.609404820 0.203181180 -0.633105170 H20 H 0.544874740 0.213023170 -0.013378060 H21 H 0.679555950 0.264724700 -0.476253800 H22 H 0.540721060 0.088778650 -0.590034000 #END data_NPL2016_0K_KAYWIR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7297 _cell_length_b 4.1256 _cell_length_c 14.8285 _cell_angle_alpha 90.0 _cell_angle_beta 99.0237 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.249903860 0.734290280 0.176757750 O2 O 0.054576700 1.238979890 0.048709460 O3 O 0.035076660 0.887047270 0.151732470 N1 N 0.175559710 0.739447120 0.184665910 N2 N 0.197627990 1.078277390 0.070818670 N3 N 0.073248270 1.030735190 0.105613990 N4 N 0.323889670 0.971173840 0.084472760 C1 C 0.150679580 0.943975740 0.120454650 C2 C 0.258179300 0.938839440 0.108054230 C3 C 0.389381240 0.848184490 0.140270640 H1 H 0.328069290 1.144873430 0.037801470 H2 H 0.432479560 0.844268080 0.098800880 H3 H 0.380202150 0.601445820 0.162001830 H4 H 0.406120080 0.997693650 0.200874460 #END data_NPL2016_0K_KAYWIR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7588 _cell_length_b 13.7531 _cell_length_c 4.8799 _cell_angle_alpha 90.0 _cell_angle_beta 95.1598 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.631281780 0.334873010 0.066398800 O2 O 0.147644590 0.418690170 0.018060090 O3 O 0.202282920 0.319293740 -0.307003430 N1 N 0.495137790 0.313339450 -0.101040910 N2 N 0.447470040 0.424995110 0.225633550 N3 N 0.234604870 0.369019530 -0.103491610 N4 N 0.704816090 0.437593470 0.428745510 C1 C 0.396860760 0.369016490 0.008666770 C2 C 0.593523020 0.401890350 0.250881800 C3 C 0.853743900 0.389934450 0.479556320 H1 H 0.668399090 0.481288840 0.575306520 H2 H 0.913156180 0.389689100 0.292477660 H3 H 0.842797260 0.315062840 0.550705970 H4 H 0.922116020 0.431390000 0.636062250 #END data_NPL2016_0K_KEFYOK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.815 _cell_length_b 11.4935 _cell_length_c 14.7463 _cell_angle_alpha 90.0 _cell_angle_beta 104.2831 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.286165710 0.541090090 0.413034290 O2 O 0.378139550 0.564881340 0.561878720 N1 N 0.287347600 0.517670650 0.494158070 N2 N 0.245911900 0.461364190 0.681196150 C1 C 0.036639740 0.285831060 0.708269400 C2 C 0.055438630 0.316391580 0.612397370 C3 C 0.165174400 0.404024920 0.603371150 C4 C 0.178663650 0.430015480 0.511595140 C5 C 0.088268380 0.372293300 0.433050810 C6 C -0.016500030 0.287601370 0.443461370 C7 C -0.031276010 0.260529690 0.533542990 H1 H 0.333862100 0.513264040 0.672750290 H2 H 0.248547390 0.425986730 0.743853480 H3 H -0.040418100 0.210946420 0.704898610 H4 H -0.012071190 0.358402040 0.740116440 H5 H 0.148841100 0.262339890 0.756010390 H6 H 0.104074730 0.396618040 0.365247500 H7 H -0.086197190 0.242505530 0.383005710 H8 H -0.113470110 0.193760000 0.542295840 O3 O 0.836118160 0.987607590 0.600259280 O4 O 0.648921860 0.870573880 0.610126830 N3 N 0.726361980 0.924173210 0.564003250 N4 N 0.467747940 0.777445240 0.459793870 C8 C 0.410098040 0.747141310 0.264055330 C9 C 0.537723790 0.826252900 0.316811730 C10 C 0.563262990 0.836294990 0.415792380 C11 C 0.685190870 0.911561890 0.462608020 C12 C 0.776035540 0.974237910 0.413820040 C13 C 0.748469180 0.963945050 0.318157750 C14 C 0.629506140 0.889230720 0.270781560 H9 H 0.501280860 0.774840020 0.530372020 H10 H 0.403836710 0.711774100 0.424775410 H11 H 0.410058110 0.743869720 0.190186970 H12 H 0.294285530 0.776239440 0.269429680 H13 H 0.425818690 0.657600250 0.290470600 H14 H 0.867234680 1.029671770 0.453805250 H15 H 0.818140940 1.012406670 0.280181820 H16 H 0.607802020 0.880112070 0.195450150 #END data_NPL2016_0K_KEFYOK02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.9185 _cell_length_b 13.2408 _cell_length_c 13.7816 _cell_angle_alpha 90.0 _cell_angle_beta 89.4953 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329087020 0.836490980 0.245925270 C2 C 0.164015000 0.906927920 0.183748180 C3 C 0.040176010 0.996620370 0.221393650 C4 C 0.071363370 1.021727420 0.319685860 C5 C 0.230039340 0.954856420 0.381004420 C6 C 0.357926590 0.863211600 0.345265780 C7 C 0.118635130 0.880979650 0.078254600 N1 N 0.442898410 0.747362120 0.208518250 N2 N 0.530645110 0.798374000 0.414663570 O1 O 0.549607330 0.826461150 0.499065120 O2 O 0.653836670 0.717337620 0.386001780 H1 H -0.086414080 1.048704070 0.172756520 H2 H -0.028309220 1.092523770 0.347037030 H3 H 0.261334330 0.970555530 0.457294130 H4 H -0.061922760 0.932464100 0.044440860 H5 H 0.016235510 0.804575350 0.069594040 H6 H 0.359526510 0.884843870 0.037313820 H7 H 0.590923090 0.704261290 0.251482800 H8 H 0.466838240 0.740884100 0.136147580 #END data_NPL2016_0K_KETVEK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/2+x,-y,1/2+z 8 1/2-x,+y,1/2+z _cell_length_a 9.5147 _cell_length_b 13.7299 _cell_length_c 13.7103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045312860 0.722687610 0.294296830 C2 C -0.075967230 0.661553800 0.250109010 C3 C -0.084582890 0.738039390 0.166890690 C4 C -0.007209670 0.811243170 0.234464450 O1 O 0.061282030 0.729720730 0.396187490 H1 H 0.146728990 0.697342880 0.266852400 H2 H -0.024984670 0.756243790 0.421558160 H3 H -0.168817730 0.665134270 0.297142190 H4 H -0.055396830 0.585591210 0.231645780 H5 H -0.019826100 0.717295840 0.104519190 H6 H -0.188687760 0.758310790 0.140661300 H7 H 0.070688910 0.860349090 0.202981130 H8 H -0.082182450 0.854033480 0.277330740 C5 C 0.322984600 0.580624450 0.492714330 C6 C 0.215952740 0.533358730 0.563610870 C7 C 0.213012490 0.443798460 0.494484390 C8 C 0.271526790 0.509953510 0.412119600 O2 O 0.321734860 0.681955620 0.476805970 H9 H 0.430500080 0.563073420 0.514482770 H10 H 0.228361010 0.699070620 0.455830770 H11 H 0.115994510 0.572810490 0.561414260 H12 H 0.246878000 0.523159210 0.639553070 H13 H 0.289265670 0.388594170 0.516493850 H14 H 0.111951080 0.408532770 0.482075810 H15 H 0.186065090 0.543276250 0.370307840 H16 H 0.348827080 0.480221020 0.361444790 #END data_NPL2016_0K_KETVEK03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 5.0972 _cell_length_b 8.6624 _cell_length_c 9.8509 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367302660 0.956791570 0.253973280 C2 C 0.125852260 1.061178900 0.227232540 C3 C 0.095829870 1.077024650 0.383451070 C4 C 0.262357780 0.928100540 0.399541540 O1 O 0.421778500 0.831176860 0.167526650 H1 H 0.547170290 1.025295300 0.256880790 H2 H 0.261239520 0.773236790 0.159678800 H3 H 0.152607750 1.165039860 0.166128730 H4 H -0.034952550 0.993156150 0.184113570 H5 H -0.102382730 1.076220190 0.424958790 H6 H 0.199010940 1.178381320 0.422033210 H7 H 0.403525820 0.920775520 0.482539140 H8 H 0.137538760 0.825263160 0.401320960 #END data_NPL2016_0K_KETYAJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.0506 _cell_length_b 8.3935 _cell_length_c 14.8519 _cell_angle_alpha 90.0 _cell_angle_beta 99.2627 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.910760060 0.262761550 0.035135000 Cl2 Cl 0.467023020 0.227944060 0.314898650 C1 C 0.451380740 0.486493260 0.167211420 C2 C 0.304406480 0.396453250 0.122690300 C3 C 0.323116800 0.238647140 0.069914280 C4 C 0.289347700 0.080841730 0.119122310 C5 C 0.400700950 -0.060047370 0.120657210 C6 C 0.539712830 -0.063022780 0.198055820 C7 C 0.625697650 0.089063710 0.192892520 C8 C 0.733618010 0.100133550 0.135477190 C9 C 0.771014170 0.248212100 0.104322320 C10 C 0.688916190 0.382859500 0.119569640 C11 C 0.582213570 0.373441670 0.177489250 C12 C 0.571946050 0.230717170 0.224318890 H1 H 0.474090150 0.584808440 0.123318030 H2 H 0.434033740 0.537797430 0.232227310 H3 H 0.238990340 0.480769440 0.076386090 H4 H 0.237447150 0.371348520 0.175952950 H5 H 0.434140000 0.233344050 0.050390820 H6 H 0.245479420 0.244006110 0.005503420 H7 H 0.181272860 0.036685920 0.084510550 H8 H 0.272148360 0.106379400 0.188620560 H9 H 0.440538720 -0.065602720 0.054848360 H10 H 0.339227760 -0.170885560 0.126573010 H11 H 0.503245040 -0.076695730 0.264124850 H12 H 0.608855180 -0.166114050 0.187869870 H13 H 0.781640070 -0.007201970 0.111950770 H14 H 0.701614470 0.492071500 0.082841650 #END data_NPL2016_0K_KETYAJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8744 _cell_length_b 11.2665 _cell_length_c 12.1084 _cell_angle_alpha 112.0124 _cell_angle_beta 92.086 _cell_angle_gamma 96.3955 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.889452390 0.202676770 0.931635170 Cl2 Cl 1.253658950 -0.174582920 0.555475510 C1 C 1.317017120 -0.095483260 0.825653140 C2 C 1.467420640 -0.014550380 0.811842840 C3 C 1.453115640 0.114654740 0.794894510 C4 C 1.467807480 0.111911890 0.665480870 C5 C 1.351593120 0.174956920 0.613831740 C6 C 1.195491470 0.092851320 0.553897580 C7 C 1.120366770 0.047376110 0.642897910 C8 C 1.029763380 0.125099490 0.724663170 C9 C 1.008201800 0.108630750 0.831177540 C10 C 1.091212160 0.028012590 0.864648360 C11 C 1.180743310 -0.050677310 0.783383730 C12 C 1.172310630 -0.053240500 0.667161840 H1 H 1.321957250 -0.198091650 0.776441650 H2 H 1.309267130 -0.080811130 0.919519920 H3 H 1.523319680 -0.076396870 0.736793330 H4 H 1.543918180 0.006232670 0.891469600 H5 H 1.544394010 0.186703270 0.853081440 H6 H 1.348203760 0.151069360 0.828647680 H7 H 1.470299340 0.013198980 0.602754370 H8 H 1.579908760 0.163300560 0.665486780 H9 H 1.405231470 0.203842340 0.546130780 H10 H 1.329070160 0.264291900 0.684866580 H11 H 1.125292630 0.153205360 0.527627900 H12 H 1.213395120 0.011969150 0.473028730 H13 H 0.983282340 0.201765660 0.707148050 H14 H 1.093276450 0.031533550 0.955257330 Cl3 Cl 0.742715900 0.477404350 0.185465310 Cl4 Cl 1.411534330 0.549491510 0.401233230 C13 C 1.161634770 0.346896550 0.415633770 C14 C 1.253824000 0.248562110 0.323223670 C15 C 1.234436620 0.231798700 0.189127040 C16 C 1.370377860 0.293933020 0.140813580 C17 C 1.337673100 0.379946960 0.070400590 C18 C 1.326443420 0.525706390 0.141568070 C19 C 1.200954570 0.533768900 0.223124160 C20 C 1.049692360 0.525159960 0.180721550 C21 C 0.932706280 0.483060100 0.235691480 C22 C 0.963955790 0.433017620 0.321742760 C23 C 1.114252450 0.441550540 0.364960870 C24 C 1.226777520 0.511068090 0.327167140 H15 H 1.231203850 0.394298520 0.500487390 H16 H 1.059464100 0.294863290 0.432437500 H17 H 1.374577260 0.275448070 0.353788150 H18 H 1.221838100 0.154728550 0.329042830 H19 H 1.218232460 0.128085240 0.135668840 H20 H 1.128937820 0.265310210 0.171222990 H21 H 1.457883620 0.347391690 0.213572770 H22 H 1.423769830 0.214571990 0.079659290 H23 H 1.428712970 0.376347000 0.011017760 H24 H 1.232450410 0.336643900 0.012069390 H25 H 1.300966390 0.570038670 0.077982260 H26 H 1.435199160 0.575008110 0.191089080 H27 H 1.024940790 0.545320990 0.101794350 H28 H 0.873286460 0.381223370 0.350073700 #END data_NPL2016_0K_KIDJUD01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.062 _cell_length_b 7.281 _cell_length_c 11.9553 _cell_angle_alpha 83.2067 _cell_angle_beta 90.0262 _cell_angle_gamma 80.1459 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823930870 0.092790200 0.562447830 C2 C 0.984927140 -0.053112980 0.616981090 C3 C 1.153514540 -0.143975010 0.553576260 C4 C 0.641908400 0.203164060 0.622211410 C5 C 0.676962030 0.261310870 0.727454660 C6 C 0.503146720 0.364668440 0.781175310 C7 C 0.289848270 0.411014620 0.731564980 C8 C 0.252106350 0.353462260 0.627280990 C9 C 0.426221680 0.250563930 0.573393540 C10 C 0.982619160 -0.116669850 0.739920730 C11 C 0.809432610 -0.204084810 0.785833730 C12 C 0.810879610 -0.268187440 0.900151700 C13 C 0.986384240 -0.247080400 0.970183500 C14 C 1.161328990 -0.162757990 0.924955030 C15 C 1.159984150 -0.098976510 0.810414510 C16 C 1.169265000 -0.100343540 0.436977830 C17 C 1.010157260 0.047440570 0.382688450 C18 C 0.841865920 0.138580320 0.446153500 C19 C 1.356170440 -0.205597280 0.377618410 C20 C 1.326768870 -0.260845470 0.270969580 C21 C 1.505010960 -0.358188280 0.217042620 C22 C 1.717296550 -0.401338430 0.267905540 C23 C 1.749442420 -0.346669740 0.373600160 C24 C 1.570872290 -0.249788150 0.427689890 C25 C 1.014873020 0.113813700 0.260199130 C26 C 1.191140050 0.198841170 0.215819420 C27 C 1.192128660 0.265413300 0.101953090 C28 C 1.016211960 0.248973220 0.030785740 C29 C 0.838445920 0.166841270 0.074457180 C30 C 0.837298390 0.100672310 0.188582090 H1 H 1.271537840 -0.259496110 0.596411430 H2 H 0.841683800 0.227480670 0.766912120 H3 H 0.534748920 0.409125500 0.862194560 H4 H 0.154389230 0.490913010 0.773841510 H5 H 0.086565810 0.387579070 0.588073670 H6 H 0.394244670 0.203421420 0.493232550 H7 H 0.672463360 -0.219596810 0.731452250 H8 H 0.675067580 -0.335049410 0.934653530 H9 H 0.987107400 -0.296691070 1.059324090 H10 H 1.298939210 -0.146544700 0.978785250 H11 H 1.295550120 -0.032497290 0.775144790 H12 H 0.725443300 0.255587980 0.403668730 H13 H 1.162910000 -0.229350470 0.230519740 H14 H 1.477731510 -0.400384090 0.134896390 H15 H 1.856305260 -0.476490500 0.225507390 H16 H 1.914120590 -0.378289470 0.413790700 H17 H 1.598695220 -0.204630280 0.508919540 H18 H 1.328502720 0.210599080 0.271033500 H19 H 1.330228220 0.330468300 0.068677280 H20 H 1.017412380 0.300460940 -0.058021590 H21 H 0.700567140 0.154177090 0.019741410 H22 H 0.699508080 0.035888110 0.222620930 #END data_NPL2016_0K_KIDJUD02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.096 _cell_length_b 23.9032 _cell_length_c 7.2537 _cell_angle_alpha 90.0 _cell_angle_beta 99.5512 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676154070 0.531727770 0.604736180 C2 C 0.515484770 0.558425430 0.471449440 C3 C 0.348816450 0.526280400 0.366576930 C4 C 0.856040780 0.562041970 0.728503240 C5 C 0.819628280 0.613471710 0.811163180 C6 C 0.991419450 0.640776080 0.926565530 C7 C 1.203983710 0.617623990 0.960872650 C8 C 1.243037620 0.566686940 0.879033790 C9 C 1.070938730 0.539291720 0.764049650 C10 C 0.516575040 0.619707910 0.435225970 C11 C 0.689480440 0.644346170 0.359134450 C12 C 0.686994130 0.701341780 0.320533260 C13 C 0.510811220 0.734526230 0.356260720 C14 C 0.336276360 0.710242690 0.429503190 C15 C 0.338650120 0.653132730 0.467710250 C16 C 0.334553400 0.468139830 0.384098140 C17 C 0.493277400 0.441540150 0.519365690 C18 C 0.659748930 0.473704390 0.624441640 C19 C 0.150114720 0.437895130 0.265430590 C20 C 0.181584620 0.385743170 0.185394460 C21 C 0.005840420 0.358186580 0.075688300 C22 C -0.205927780 0.381837230 0.044539310 C23 C -0.240088170 0.433499350 0.123781430 C24 C -0.064011220 0.461142820 0.233071260 C25 C 0.489633130 0.380444680 0.558410110 C26 C 0.313246970 0.356555100 0.631844510 C27 C 0.313139900 0.299754990 0.673083940 C28 C 0.489977790 0.265986550 0.642437060 C29 C 0.667708960 0.289506660 0.571607340 C30 C 0.667981890 0.346436970 0.530861450 H1 H 0.231124390 0.547291950 0.260763560 H2 H 0.655447670 0.631902050 0.786856060 H3 H 0.958825250 0.680331400 0.989910820 H4 H 1.337863630 0.639110270 1.050256990 H5 H 1.408013920 0.548382160 0.903659460 H6 H 1.103874940 0.500175030 0.698228830 H7 H 0.826970970 0.618585080 0.332278200 H8 H 0.822547790 0.719898760 0.262166090 H9 H 0.509280940 0.778973140 0.326548840 H10 H 0.198193570 0.735728410 0.456999280 H11 H 0.203401640 0.634206520 0.525598120 H12 H 0.775863890 0.452845640 0.731821580 H13 H 0.345094900 0.366916150 0.207462010 H14 H 0.034645350 0.318050660 0.014388230 H15 H -0.342985470 0.360174380 -0.040348130 H16 H -0.404383870 0.452192180 0.101621990 H17 H -0.093329330 0.500804040 0.297105730 H18 H 0.175189940 0.382747060 0.654620460 H19 H 0.174984990 0.281802660 0.729453750 H20 H 0.489468070 0.221684530 0.674157050 H21 H 0.806232770 0.263563510 0.547947860 H22 H 0.805763250 0.364754780 0.474842870 #END data_NPL2016_0K_KIDJUD03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.3503 _cell_length_b 8.1481 _cell_length_c 10.5926 _cell_angle_alpha 103.7947 _cell_angle_beta 91.0113 _cell_angle_gamma 90.0417 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150493720 0.959107160 0.900314060 C2 C 0.035412890 1.110415620 0.917886380 C3 C -0.113073080 1.146851300 1.016152200 C4 C 0.306934480 0.906761140 0.795899060 C5 C 0.258185510 0.907709890 0.666621190 C6 C 0.405486170 0.856306300 0.569807400 C7 C 0.604673320 0.803469820 0.600285970 C8 C 0.655001020 0.801694820 0.728403230 C9 C 0.507174190 0.852638460 0.825239180 C10 C 0.067044130 1.233443290 0.836310320 C11 C 0.263822120 1.308938280 0.831626210 C12 C 0.291235400 1.426849910 0.757598010 C13 C 0.122210710 1.471751240 0.687299540 C14 C -0.074713550 1.398531620 0.692179920 C15 C -0.102159300 1.280753270 0.766637600 C16 C -0.150195810 1.041159510 1.099835940 C17 C -0.034990170 0.889924570 1.082333450 C18 C 0.112995380 0.853209830 0.983786120 C19 C -0.307271450 1.093071600 1.203914600 C20 C -0.259082040 1.092030230 1.333244990 C21 C -0.406936440 1.142972920 1.429785570 C22 C -0.606133850 1.195443110 1.398976260 C23 C -0.655910020 1.197310700 1.270804500 C24 C -0.507533430 1.146824930 1.174240800 C25 C -0.066429630 0.767009720 1.164028700 C26 C -0.263115160 0.691396450 1.168763090 C27 C -0.290350280 0.573546430 1.242866220 C28 C -0.121236960 0.528831000 1.313191240 C29 C 0.075598840 0.602166900 1.308256590 C30 C 0.102867520 0.719877630 1.233723060 H1 H -0.196603550 1.265694070 1.031572950 H2 H 0.103877170 0.948609960 0.642159340 H3 H 0.364632720 0.857508590 0.470248130 H4 H 0.719609580 0.764010400 0.524744250 H5 H 0.809695210 0.761243210 0.753181500 H6 H 0.547708740 0.852946160 0.925134140 H7 H 0.395605580 1.273623230 0.885706000 H8 H 0.444736800 1.484036080 0.754869250 H9 H 0.143898180 1.563371460 0.629340410 H10 H -0.207067360 1.432787420 0.637866340 H11 H -0.255182990 1.222888390 0.769741660 H12 H 0.196214920 0.734214860 0.968195880 H13 H -0.104768680 1.051401120 1.357957930 H14 H -0.366511450 1.141688360 1.529388140 H15 H -0.721505590 1.234543270 1.474302290 H16 H -0.810610030 1.237474290 1.245768370 H17 H -0.547663000 1.146561300 1.074301040 H18 H -0.394963810 0.726567820 1.114659210 H19 H -0.443783760 0.516266040 1.245633020 H20 H -0.142788370 0.437261250 1.371209490 H21 H 0.208020870 0.568049770 1.362587350 H22 H 0.255825380 0.777823700 1.230569140 #END data_NPL2016_0K_KIZCEC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6433 _cell_length_b 9.1393 _cell_length_c 10.0508 _cell_angle_alpha 90.0 _cell_angle_beta 98.6465 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112800920 0.180005760 0.604591490 C2 C 0.071886730 0.078329780 0.655211800 C3 C 0.098635660 -0.034535790 0.739281690 C4 C 0.166031000 -0.047832740 0.775677620 C5 C 0.206876730 0.053952930 0.726359870 C6 C 0.180897200 0.165857580 0.641558940 C7 C 0.017592770 0.311715760 0.487448630 C8 C 0.128428770 0.499855120 0.432691730 C9 C 0.160864740 0.647003000 0.448440720 N1 N 0.088635400 0.290703560 0.512544700 N2 N 0.123251250 0.426557910 0.540073420 N3 N 0.103756640 0.455901650 0.304113800 H1 H 0.019229530 0.086530600 0.630664130 H2 H 0.065998510 -0.111820030 0.777265180 H3 H 0.186508850 -0.135513370 0.841436230 H4 H 0.259593220 0.045652410 0.753865610 H5 H 0.212592880 0.244903070 0.603767050 H6 H -0.006074180 0.210058880 0.449778520 H7 H 0.005935320 0.395290090 0.410392080 H8 H -0.001992040 0.345598120 0.578411930 H9 H 0.096784390 0.346275190 0.295723510 H10 H 0.122191250 0.502865630 0.227153230 H11 H 0.181223570 0.663377420 0.553636170 H12 H 0.125506670 0.733919950 0.416400090 H13 H 0.200132680 0.654542430 0.386673260 #END data_NPL2016_0K_KIZCEC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,3/4+z 4 1/2+y,1/2-x,1/4+z 5 1/2-x,1/2+y,3/4-z 6 1/2+x,1/2-y,1/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 7.1281 _cell_length_b 7.1281 _cell_length_c 37.7652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244057710 0.702557260 0.075334230 C2 C 0.145504390 0.712540220 0.107476460 C3 C 0.152698710 0.564744360 0.131525090 C4 C 0.255278260 0.403388090 0.124170530 C5 C 0.351215000 0.391918510 0.092078200 C6 C 0.346355340 0.538689100 0.067939640 C7 C 0.096759350 0.991107180 0.053149820 C8 C 0.398169570 0.900300790 -0.000928170 C9 C 0.443937740 0.854889620 -0.038750110 N1 N 0.249094770 0.853858470 0.051365690 N2 N 0.278893660 0.794670410 0.015286840 N3 N 0.484071650 1.053004330 0.013679200 H1 H 0.062569280 0.834659400 0.113998770 H2 H 0.075550740 0.576304310 0.156178060 H3 H 0.259753720 0.288575590 0.142944610 H4 H 0.430812030 0.266800450 0.085649190 H5 H 0.419489090 0.528267520 0.042967240 H6 H -0.039850960 0.928216140 0.046897020 H7 H 0.125857970 1.102147410 0.034094420 H8 H 0.091432390 1.054689250 0.079375110 H9 H 0.591310630 1.117890790 0.001496930 H10 H 0.477457150 1.060658550 0.040385800 H11 H 0.364961870 0.731403930 -0.046757230 H12 H 0.594125470 0.826982550 -0.041632270 H13 H 0.408113650 0.972086370 -0.056190130 #END data_NPL2016_0K_KIZMAI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2-y,-z _cell_length_a 10.0206 _cell_length_b 14.2523 _cell_length_c 9.3107 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.337184380 0.112057140 0.173402120 S2 S 0.140482410 0.089972030 -0.116611180 N1 N 0.297818010 -0.072133510 0.174358850 N2 N 0.263169590 -0.074668720 -0.122121850 C1 C 0.290507280 0.010286620 0.102445730 C2 C 0.235596350 0.005243170 -0.049647510 C3 C 0.342693730 -0.147287390 -0.052214420 C4 C 0.286396480 -0.162064980 0.098117380 C5 C 0.332356650 -0.073663800 0.326645960 C6 C 0.223328090 -0.085501890 -0.271765200 C7 C 0.141235210 -0.198600850 0.094896210 C8 C 0.081800990 -0.206993670 0.242962240 C9 C 0.115247620 -0.282106600 0.332577580 C10 C 0.068870480 -0.285801720 0.473348930 C11 C -0.011229150 -0.213848680 0.526689780 C12 C -0.045000860 -0.138705530 0.438309920 C13 C 0.001365690 -0.135353190 0.297410800 H1 H 0.448004750 -0.126942380 -0.046128880 H2 H 0.335052590 -0.211709970 -0.114599780 H3 H 0.349422060 -0.212234060 0.155238710 H4 H 0.438765410 -0.059391670 0.341807320 H5 H 0.307165420 -0.142297300 0.369923560 H6 H 0.276132590 -0.019699890 0.383085400 H7 H 0.114868360 -0.081541600 -0.281631740 H8 H 0.258924540 -0.153115450 -0.310509390 H9 H 0.265282540 -0.029072930 -0.337106690 H10 H 0.081182880 -0.151066300 0.029623150 H11 H 0.141396980 -0.266991180 0.041212260 H12 H 0.177735470 -0.338297660 0.291620650 H13 H 0.095099450 -0.344697460 0.541380000 H14 H -0.047274180 -0.216507630 0.636340160 H15 H -0.107173460 -0.082472810 0.479057210 H16 H -0.023658000 -0.076144910 0.229399640 #END data_NPL2016_0K_KIZMAI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.1619 _cell_length_b 14.765 _cell_length_c 13.765 _cell_angle_alpha 90.0 _cell_angle_beta 106.6826 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.168098330 0.697036020 0.643851690 S2 S 0.323810950 0.592995460 0.870335310 N1 N -0.169471040 0.652945430 0.674853000 N2 N -0.005927020 0.667681280 0.883914390 C1 C 0.025343050 0.663129880 0.712898980 C2 C 0.109081090 0.643600520 0.825477920 C3 C -0.212706890 0.686701860 0.837791160 C4 C -0.287679690 0.629541610 0.742526930 C5 C -0.263245420 0.664233430 0.566451900 C6 C 0.061759400 0.662213820 0.994089460 C7 C -0.280923980 0.526867070 0.764935840 C8 C -0.326489710 0.471521330 0.668908140 C9 C -0.178882290 0.423950970 0.643390320 C10 C -0.218881810 0.374983570 0.553234350 C11 C -0.407609460 0.372364270 0.487999380 C12 C -0.556557960 0.418597500 0.513538740 C13 C -0.516004600 0.467569400 0.603535250 H1 H -0.236301500 0.758762160 0.819168210 H2 H -0.290746650 0.669478230 0.892717030 H3 H -0.437204890 0.649582730 0.704082570 H4 H -0.231099030 0.731293500 0.541958360 H5 H -0.419480350 0.654882070 0.551935550 H6 H -0.207607850 0.614003360 0.523561360 H7 H 0.029177910 0.595752810 1.020759800 H8 H -0.012026890 0.714537850 1.025380900 H9 H 0.218542370 0.672546660 1.019626380 H10 H -0.136612830 0.508861160 0.813615090 H11 H -0.385714830 0.512338780 0.807262540 H12 H -0.031301820 0.426803230 0.693494370 H13 H -0.102411560 0.338977250 0.534076290 H14 H -0.438813230 0.334251540 0.417886060 H15 H -0.704181340 0.416152920 0.463546090 H16 H -0.632954220 0.502956810 0.623290250 S3 S 0.173936500 0.407086350 0.257641590 S4 S -0.002072310 0.411766130 0.006362430 N3 N -0.194858300 0.445523170 0.241633950 N4 N -0.325201960 0.363613850 0.052650140 C14 C -0.061528950 0.416358850 0.196088970 C15 C -0.138057440 0.392545560 0.083827760 C16 C -0.435548250 0.353934260 0.126172330 C17 C -0.404676360 0.439133670 0.190906310 C18 C -0.131372720 0.479078270 0.345791270 C19 C -0.423573160 0.338960230 -0.051954880 C20 C -0.487724320 0.524377880 0.127757630 C21 C -0.426153970 0.611193830 0.185524390 C22 C -0.248179820 0.651298810 0.187673200 C23 C -0.183432110 0.728259500 0.245919910 C24 C -0.296013010 0.766262300 0.302846650 C25 C -0.474037220 0.727123060 0.300757750 C26 C -0.538360990 0.650017360 0.242455130 H17 H -0.388373770 0.293993040 0.173793450 H18 H -0.589143570 0.345989480 0.084840090 H19 H -0.476262040 0.430693240 0.250481690 H20 H -0.056631280 0.425536850 0.397164290 H21 H -0.258314970 0.503170700 0.366504540 H22 H -0.028775930 0.534778930 0.351650680 H23 H -0.534752490 0.389493870 -0.086576900 H24 H -0.493812180 0.273019440 -0.053616260 H25 H -0.317041980 0.336030410 -0.094303030 H26 H -0.438342460 0.524570420 0.059704850 H27 H -0.646728970 0.518569940 0.103237370 H28 H -0.159604320 0.621703470 0.143889470 H29 H -0.045058240 0.758489040 0.246834530 H30 H -0.245710850 0.826235730 0.348181470 H31 H -0.562972710 0.756684790 0.344313700 H32 H -0.677218830 0.619741160 0.241091360 #END data_NPL2016_0K_LABJON # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1654 _cell_length_b 6.536 _cell_length_c 18.4843 _cell_angle_alpha 90.0 _cell_angle_beta 91.6156 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.072775740 0.176948150 0.403008180 O2 O -0.201672070 0.675445140 0.272972050 O3 O 0.410645890 0.568231050 0.582276990 O4 O 0.555928070 0.302033210 0.670060530 O5 O 0.681923340 0.547337170 0.729800420 N1 N -0.082568270 0.389799550 0.326803600 N2 N 0.087120480 0.534629420 0.407898440 N3 N 0.194377570 0.544030210 0.463949180 N4 N 0.588911120 0.481419480 0.681821580 C1 C 0.032123550 0.343276840 0.382615170 C2 C -0.109104920 0.596041020 0.316204380 C3 C 0.004072240 0.704333300 0.371241250 C4 C 0.241029990 0.720501570 0.487144940 C5 C 0.355565320 0.739396970 0.547429660 C6 C 0.513253060 0.633253770 0.635969670 C7 C 0.526854000 0.841321770 0.637339850 C8 C 0.424070830 0.910978390 0.579303940 H1 H -0.144803680 0.280775640 0.298833020 H2 H -0.068171430 0.795932930 0.408297210 H3 H 0.088861820 0.804783250 0.343336020 H4 H 0.199178760 0.865094160 0.463705570 H5 H 0.601114850 0.928849060 0.675096950 H6 H 0.402172610 1.067182330 0.562975370 #END data_NPL2016_0K_LABJON01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.51 _cell_length_b 8.4971 _cell_length_c 10.2759 _cell_angle_alpha 114.3266 _cell_angle_beta 106.0724 _cell_angle_gamma 77.0604 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.590764830 0.164021860 0.654460630 O2 O 0.757760470 0.048240530 0.957573740 O3 O 0.433946550 0.094855350 0.833291050 O4 O -0.028367070 0.351802600 0.319004420 O5 O 0.289373310 0.458102840 0.020706060 C1 C 0.718769820 0.190387140 0.582504730 C2 C 0.932308630 0.163637850 0.647436890 C3 C 0.935857490 0.119009500 0.766768380 C4 C 0.724647170 0.121257130 0.764489180 C5 C 0.621902430 0.245452750 0.461603170 C6 C 0.109598940 0.362423160 0.267918360 C7 C 0.269849210 0.415784950 0.114362190 C8 C 0.450765480 0.354519160 0.220974950 N1 N 0.629993980 0.085628060 0.858368360 N2 N 0.416265490 0.275102960 0.423138540 N3 N 0.334095570 0.330505880 0.312492040 N4 N 0.081360880 0.410856230 0.148089750 H1 H 1.068724520 0.176032830 0.613702210 H2 H 1.072049290 0.088665930 0.843938980 H3 H 0.735630540 0.261831770 0.409001040 H4 H -0.065448780 0.447250360 0.095701910 H5 H 0.560107370 0.453525070 0.283238820 H6 H 0.541827070 0.233078500 0.161273470 #END data_NPL2016_0K_LAGWOH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.2475 _cell_length_b 8.1134 _cell_length_c 9.8716 _cell_angle_alpha 91.1982 _cell_angle_beta 84.6307 _cell_angle_gamma 64.6516 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261321960 0.924736440 0.387775180 C2 C 0.243726960 1.033968580 0.139247760 C3 C 0.227278990 1.043061120 -0.008956730 C4 C 0.236843580 1.205196230 -0.071352370 C5 C 0.222300780 1.222114680 -0.210642130 C6 C 0.230839540 1.372183440 -0.271475670 C7 C 0.253957850 1.506027710 -0.193467300 C8 C 0.268598990 1.490142600 -0.054410610 C9 C 0.260176550 1.340187910 0.007317050 C10 C 0.276254190 1.326772320 0.156386230 C11 C 0.266346820 1.164070360 0.215108930 S1 S 0.234290320 0.850967670 0.223781220 S2 S 0.283437140 1.134172100 0.388625970 S3 S 0.265314750 0.811924340 0.523762820 O1 O 0.207232080 0.923726370 -0.073859280 O2 O 0.296340860 1.441026730 0.227529080 H1 H 0.204437740 1.116512910 -0.269068910 H2 H 0.219477050 1.384897120 -0.379744830 H3 H 0.260563640 1.622746050 -0.241115470 H4 H 0.286604040 1.592221050 0.008247880 #END data_NPL2016_0K_LAGWOH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1467 _cell_length_b 9.8569 _cell_length_c 13.098 _cell_angle_alpha 90.0 _cell_angle_beta 99.0687 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.785469480 0.296420130 0.128817100 S2 S 0.482621240 0.127203470 0.107170750 S3 S 0.815287970 -0.006190100 0.111660900 O1 O 0.166821040 0.287036070 0.104867810 O2 O 0.719344380 0.595801250 0.144352110 C1 C 0.457250800 0.302087230 0.116790430 C2 C 0.288873040 0.359835440 0.113929500 C3 C 0.280412320 0.510293390 0.122753550 C4 C 0.125583720 0.571391520 0.120595230 C5 C 0.113885060 0.711669640 0.128597770 C6 C 0.256838550 0.791563680 0.138849090 C7 C 0.411809180 0.731391030 0.141070110 C8 C 0.424568450 0.590888270 0.133055680 C9 C 0.592055000 0.529258920 0.135593210 C10 C 0.596267930 0.379714190 0.126760580 C11 C 0.701927850 0.130189000 0.115631940 H1 H 0.016439680 0.507265760 0.112597820 H2 H -0.006653500 0.758796240 0.126850940 H3 H 0.247401290 0.900781480 0.145097830 H4 H 0.524488160 0.791265810 0.148947150 #END data_NPL2016_0K_LEBGEE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.2159 _cell_length_b 11.1427 _cell_length_c 37.3549 _cell_angle_alpha 90.0 _cell_angle_beta 92.4542 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.138855980 0.344331510 0.110339100 O2 O 0.057139620 0.530988320 0.120975620 O3 O -0.642799090 0.737468300 0.065553990 O4 O -0.909409830 0.645487130 0.028654610 N1 N -0.147909520 0.221875300 0.064691720 N2 N -0.222630320 0.121346460 0.046008750 N3 N 0.008291820 0.436646900 0.105582300 N4 N -0.717918110 0.648767180 0.048839120 C1 C -0.213119860 0.431645310 0.080486300 C2 C -0.355599480 0.536751280 0.076270780 C3 C -0.568171340 0.538064180 0.053115070 C4 C -0.644077370 0.435185450 0.033819970 C5 C -0.504761500 0.331239960 0.037836770 C6 C -0.283829110 0.325206250 0.061270580 C7 C -0.099019020 0.024309540 0.053517310 C8 C -0.177049840 -0.086171450 0.032941230 C9 C 0.118952800 0.015220100 0.081223520 H1 H 0.006349870 0.223121140 0.082247610 H2 H -0.298355940 0.616075790 0.091132780 H3 H -0.812498310 0.439529250 0.015977670 H4 H -0.558922430 0.250868410 0.023281070 H5 H -0.334290130 -0.066216610 0.013750060 H6 H -0.236842510 -0.156843760 0.051180050 H7 H -0.014762990 -0.121793320 0.018599100 H8 H 0.183442800 -0.077261970 0.084422890 H9 H 0.061690310 0.047829860 0.107363290 H10 H 0.283472030 0.069294620 0.073608140 O5 O 0.685349580 0.170592840 0.140303570 O6 O 0.642151440 0.355641100 0.156576650 O7 O -0.035219890 0.483832400 0.227598950 O8 O -0.286671390 0.353690190 0.251501860 N5 N 0.444576020 0.001224250 0.173558490 N6 N 0.388412230 -0.114852120 0.182130440 N7 N 0.578972550 0.250331240 0.157547740 N8 N -0.104311600 0.380969970 0.233522730 C10 C 0.371324830 0.215897830 0.180312830 C11 C 0.235184410 0.309132620 0.195454300 C12 C 0.042182170 0.282746760 0.218217170 C13 C -0.017787300 0.163654120 0.226612440 C14 C 0.117332160 0.071320590 0.212066380 C15 C 0.315918730 0.093595690 0.188152450 C16 C 0.528767010 -0.196916250 0.168886720 C17 C 0.467901510 -0.324333050 0.178152490 C18 C 0.747561620 -0.173548500 0.144724630 H11 H 0.576622050 0.023419630 0.155458050 H12 H 0.282831980 0.400981570 0.189429360 H13 H -0.170943610 0.146427880 0.244519070 H14 H 0.075484600 -0.021091360 0.218173350 H15 H 0.306729260 -0.327891630 0.195709810 H16 H 0.634748270 -0.367423080 0.191509250 H17 H 0.421040640 -0.376326960 0.153857240 H18 H 0.861332280 -0.254418520 0.141337410 H19 H 0.875663630 -0.103370460 0.155559010 H20 H 0.676464880 -0.143914530 0.118139660 #END data_NPL2016_0K_LEBGEE02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.2383 _cell_length_b 8.2292 _cell_length_c 10.2672 _cell_angle_alpha 64.6244 _cell_angle_beta 91.3175 _cell_angle_gamma 79.7189 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.810809410 0.412422500 0.361084100 O2 O 0.683762410 0.466711580 0.149800490 O3 O 0.149158290 0.240027530 0.088900130 O4 O -0.005524720 0.109076520 0.271323920 N1 N 0.630849810 0.281092370 0.588616690 N2 N 0.601570550 0.229797580 0.730714070 N3 N 0.684971660 0.404112520 0.281204670 N4 N 0.123255100 0.184889420 0.216926050 C1 C 0.509917740 0.258343510 0.497963790 C2 C 0.531663710 0.316039410 0.347907430 C3 C 0.404827300 0.292039630 0.256933940 C4 C 0.255511820 0.211333470 0.312744760 C5 C 0.228854390 0.153586210 0.459493970 C6 C 0.353080480 0.177143880 0.549774300 C7 C 0.733380980 0.235679450 0.813403870 C8 C 0.703982560 0.176582360 0.969882700 C9 C 0.914527640 0.296185290 0.763639490 H1 H 0.745585690 0.330858540 0.546110800 H2 H 0.424090840 0.337293590 0.143708020 H3 H 0.110064850 0.090723430 0.499398540 H4 H 0.335518630 0.134207580 0.663049270 H5 H 0.563773300 0.146585520 0.988659770 H6 H 0.719537320 0.284290400 1.002513080 H7 H 0.810685170 0.054113570 1.039134580 H8 H 1.003923710 0.196519370 0.735205870 H9 H 0.994901710 0.308110820 0.848980170 H10 H 0.888068910 0.429573680 0.667969480 #END data_NPL2016_0K_LEPRON # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.9644 _cell_length_b 6.3282 _cell_length_c 18.7223 _cell_angle_alpha 90.0 _cell_angle_beta 100.8456 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387516530 1.349492760 0.302233860 C2 C 0.413254390 1.551605330 0.336302760 C3 C 0.425893080 1.532029750 0.419812150 C4 C 0.451210820 1.727419900 0.456469000 C5 C 0.495354810 1.777967780 0.425864590 C6 C 0.483087860 1.801987910 0.343159460 C7 C 0.458060990 1.605238770 0.306799440 C8 C 0.388017240 1.322737500 0.220101820 C9 C 0.376140580 1.096082610 0.193022290 C10 C 0.380183890 1.070447790 0.112952990 C11 C 0.349610400 1.231862970 0.064454790 C12 C 0.361389780 1.457955560 0.091230080 C13 C 0.357090080 1.483076590 0.171180220 C14 C 0.336948540 1.318798440 0.318640030 C15 C 0.310372710 1.522849190 0.330287900 C16 C 0.259751830 1.475561270 0.338797990 C17 C 0.258553160 1.319712700 0.401051710 C18 C 0.284905930 1.115851530 0.390166440 C19 C 0.335443090 1.161261580 0.380880930 H1 H 0.408638230 1.216740750 0.328459280 H2 H 0.389631850 1.687333820 0.323549290 H3 H 0.394363320 1.502171830 0.442221560 H4 H 0.448538830 1.392962030 0.433211640 H5 H 0.427262440 1.863281750 0.447553440 H6 H 0.460118320 1.703232240 0.515351290 H7 H 0.512281400 1.921443130 0.450919490 H8 H 0.520862180 1.649218760 0.439641140 H9 H 0.460043320 1.939626340 0.329626620 H10 H 0.514774230 1.833346390 0.320953530 H11 H 0.482286860 1.470186840 0.315838700 H12 H 0.449695610 1.631503850 0.248163470 H13 H 0.424210380 1.348617920 0.212866480 H14 H 0.399658660 0.984865600 0.226943980 H15 H 0.340312820 1.054420470 0.198912960 H16 H 0.416990560 1.092292210 0.107736570 H17 H 0.370474920 0.909583740 0.094503960 H18 H 0.354029120 1.214845050 0.007953680 H19 H 0.312454860 1.199762630 0.065129990 H20 H 0.397528520 1.495316010 0.085553450 H21 H 0.338503870 1.571246480 0.057324920 H22 H 0.320224810 1.459670670 0.175537550 H23 H 0.366370790 1.644288160 0.189637210 H24 H 0.315976050 1.244790480 0.270284090 H25 H 0.328251130 1.605223930 0.379173300 H26 H 0.310200640 1.631362200 0.284816400 H27 H 0.241808870 1.622517120 0.347976480 H28 H 0.240323380 1.408075560 0.287917390 H29 H 0.275051050 1.393463400 0.452625870 H30 H 0.222207710 1.284350490 0.405483660 H31 H 0.284818830 1.007491180 0.435712780 H32 H 0.266243250 1.034856200 0.341324130 H33 H 0.352434820 1.013716340 0.369484280 H34 H 0.355680350 1.222440660 0.432019790 #END data_NPL2016_0K_LEPRON01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.2191 _cell_length_b 18.39 _cell_length_c 6.3886 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.927513760 0.198814080 0.057254340 C2 C 0.874266370 0.172993190 0.255922730 C3 C 0.783202240 0.215431830 0.301749530 C4 C 0.733745130 0.188047500 0.500204880 C5 C 0.713579960 0.106270930 0.492252580 C6 C 0.802649990 0.063101870 0.440616070 C7 C 0.849574070 0.091551350 0.240958490 C8 C 1.029051580 0.166649160 0.035561160 C9 C 1.077383870 0.141372290 0.238777960 C10 C 1.179845360 0.119397800 0.197779940 C11 C 1.186655530 0.060704330 0.028047090 C12 C 1.137889630 0.084880730 -0.174102350 C13 C 1.035610460 0.106983040 -0.132700380 C14 C 0.928421740 0.282592630 0.030734500 C15 C 0.961476210 0.306526580 -0.188164380 C16 C 0.957371100 0.389395000 -0.214995990 C17 C 1.011700320 0.428743080 -0.041399620 C18 C 0.977637200 0.405202340 0.175783810 C19 C 0.984234560 0.322541080 0.201760060 H1 H 0.886710430 0.178268650 -0.076257670 H2 H 0.920116780 0.180280650 0.392143070 H3 H 0.797779000 0.273339020 0.320611920 H4 H 0.735498370 0.210423740 0.167276400 H5 H 0.779003570 0.199543620 0.635432530 H6 H 0.668515650 0.218439000 0.525104080 H7 H 0.683292530 0.087901600 0.640622790 H8 H 0.660573490 0.095651690 0.371136800 H9 H 0.852442750 0.067467240 0.571307810 H10 H 0.786062020 0.005265530 0.423883250 H11 H 0.801529510 0.083977130 0.108121780 H12 H 0.911904880 0.059177550 0.206292540 H13 H 1.073606370 0.210851310 -0.022406520 H14 H 1.075333670 0.184704410 0.355918540 H15 H 1.040302220 0.094925190 0.306805160 H16 H 1.219786950 0.167422060 0.147739580 H17 H 1.212453930 0.100313500 0.342920700 H18 H 1.260334420 0.047102220 -0.002505570 H19 H 1.153019100 0.010788740 0.085270670 H20 H 1.175790270 0.131550700 -0.240072520 H21 H 1.140875360 0.041566440 -0.291423900 H22 H 0.995435200 0.059034530 -0.083532410 H23 H 1.002982940 0.126498980 -0.277379020 H24 H 0.855416080 0.301158000 0.042523280 H25 H 1.033870220 0.288538570 -0.215927730 H26 H 0.918013210 0.279943520 -0.307293430 H27 H 0.984804190 0.404776960 -0.368816460 H28 H 0.883676740 0.407088290 -0.210933720 H29 H 1.086865420 0.416105400 -0.056092220 H30 H 1.004981090 0.487688300 -0.059779200 H31 H 1.018030830 0.432887920 0.297921530 H32 H 0.904175300 0.422143200 0.196045540 H33 H 0.959234740 0.306383250 0.356882770 H34 H 1.058359650 0.306315230 0.193740840 #END data_NPL2016_0K_LEQKEY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.0459 _cell_length_b 7.5845 _cell_length_c 16.0233 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.622758100 0.496986580 0.416422920 C2 C 0.816474910 0.484230850 0.354162330 C3 C 0.955942490 0.653141670 0.356892130 C4 C 0.808727530 0.812914350 0.341927560 C5 C 0.607804800 0.808381500 0.400212610 C6 C 0.471519640 0.337357500 0.413485310 O1 O 0.490099230 0.645136260 0.397389330 O2 O 0.929854270 0.970660520 0.359447260 O3 O 1.125232330 0.648088930 0.294768410 O4 O 0.727705010 0.463424890 0.272276710 O5 O 0.724533580 0.514331120 0.496025360 H1 H 0.919842680 0.371607150 0.371540200 H2 H 1.027311020 0.666441330 0.419312750 H3 H 0.754698350 0.808764480 0.276814090 H4 H 0.666154660 0.832529920 0.463854750 H5 H 0.489424750 0.910343030 0.382997620 H6 H 0.327736530 0.360777620 0.453304570 H7 H 0.559795320 0.220273800 0.434889670 H8 H 0.413139000 0.317352210 0.349883840 H9 H 0.928750990 1.040081000 0.309432820 H10 H 1.261393430 0.623904410 0.323336180 H11 H 0.613238380 0.498715800 0.538374780 H12 H 0.783740010 0.355954990 0.249033050 #END data_NPL2016_0K_LEQKEY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.0725 _cell_length_b 6.4862 _cell_length_c 17.9354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716727480 0.081487470 0.383848290 C2 C 0.911814120 0.135807780 0.331965720 C3 C 1.058007040 0.301598950 0.367231700 C4 C 0.919673290 0.487855150 0.388538490 C5 C 0.730282980 0.416706240 0.438740570 C6 C 0.548531160 -0.058652640 0.346769400 O1 O 0.598412420 0.260291990 0.405171920 O2 O 1.058584060 0.626089000 0.428871720 O3 O 1.229055310 0.357065950 0.316840500 O4 O 0.832408100 0.215536240 0.263088530 O5 O 0.815284260 -0.015290540 0.446571650 H1 H 1.010748540 -0.003306250 0.323329320 H2 H 1.126042800 0.237612040 0.418793020 H3 H 0.856539980 0.559052820 0.337481100 H4 H 0.618843560 0.544203780 0.451242630 H5 H 0.801145290 0.362197990 0.491367580 H6 H 0.423495550 -0.103573740 0.387427620 H7 H 0.467542670 0.022104290 0.301115680 H8 H 0.628762010 -0.198061130 0.326067070 H9 H 0.702129680 -0.039709280 0.483199970 H10 H 0.977040080 0.752144220 0.434854120 H11 H 0.796650580 0.100457570 0.231681320 H12 H 1.365716560 0.333230410 0.342202400 #END data_NPL2016_0K_LEQPIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.9396 _cell_length_b 3.8749 _cell_length_c 17.3043 _cell_angle_alpha 90.0 _cell_angle_beta 99.4928 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.775858900 0.446952680 0.248042270 C1 C 0.737041780 0.619538040 0.183741020 C2 C 0.857082040 0.417776730 0.234696820 C3 C 0.921661460 0.246737880 0.291744990 C4 C 1.006135000 0.244747860 0.279009190 C5 C 1.066461610 0.081940450 0.333933230 C6 C 1.040630410 -0.070686500 0.398982880 C7 C 0.954930580 -0.053305370 0.406138890 C8 C 0.646633080 0.705584400 0.174721000 C9 C 0.608877350 0.887055000 0.108024170 C10 C 0.523049250 0.966270120 0.100606800 C11 C 0.478464470 0.862785580 0.159398520 C12 C 0.522165900 0.683361170 0.223427270 N1 N 0.789171570 0.690386590 0.135460230 N2 N 0.867472130 0.558923400 0.168710320 N3 N 0.896001280 0.101478600 0.354009160 N4 N 0.604564790 0.604751700 0.231639290 H1 H 1.022265560 0.368172300 0.227340120 H2 H 1.132526900 0.074641400 0.326216230 H3 H 1.085634180 -0.200144200 0.443294890 H4 H 0.932454560 -0.169132400 0.456089340 H5 H 0.646899940 0.960399450 0.064358260 H6 H 0.491451620 1.106386840 0.049850800 H7 H 0.411411970 0.919288200 0.155950380 H8 H 0.489518180 0.598584610 0.270402860 O2 O 0.247781160 0.607381750 0.306181420 C13 C 0.262852840 0.492034200 0.235705540 C14 C 0.313021280 0.468320050 0.356913780 C15 C 0.321255500 0.534740500 0.441021070 C16 C 0.395316660 0.429304550 0.490453650 C17 C 0.401960700 0.496014160 0.570001820 C18 C 0.335306330 0.664835240 0.597018880 C19 C 0.264500760 0.760019360 0.542765050 C20 C 0.206663940 0.590544510 0.163528060 C21 C 0.232047420 0.521226480 0.091426410 C22 C 0.178048220 0.618633740 0.023677950 C23 C 0.101664280 0.781364480 0.030279190 C24 C 0.082655900 0.839642510 0.104958000 N5 N 0.331013840 0.302504780 0.242186530 N6 N 0.363710790 0.286861600 0.321260470 N7 N 0.256854670 0.697956390 0.466166790 N8 N 0.133587820 0.747610700 0.170712910 H9 H 0.444950310 0.299375440 0.465937510 H10 H 0.458244390 0.418357270 0.610228040 H11 H 0.337918040 0.722286790 0.658615290 H12 H 0.211343820 0.892391960 0.561645340 H13 H 0.292247050 0.394378380 0.090105630 H14 H 0.195351170 0.569429260 -0.033292340 H15 H 0.057734310 0.862173000 -0.021072700 H16 H 0.023741590 0.966260170 0.112397070 #END data_NPL2016_0K_LEQPIH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9546 _cell_length_b 10.737 _cell_length_c 12.7196 _cell_angle_alpha 96.0853 _cell_angle_beta 91.4381 _cell_angle_gamma 99.347 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.141512410 0.174626200 0.609676270 C1 C 0.128404310 0.296833220 0.597773440 C2 C 0.213457800 0.135963130 0.518919790 C3 C 0.250228630 0.006613750 0.499553800 C4 C 0.322942570 -0.030343060 0.404569800 C5 C 0.356632640 -0.153496750 0.387659090 C6 C 0.316953690 -0.234479210 0.465294840 C7 C 0.244789770 -0.188139910 0.557020980 C8 C 0.052867140 0.374235050 0.679328640 C9 C 0.015420110 0.492004710 0.657332650 C10 C -0.056921190 0.563675880 0.735607190 C11 C -0.089557640 0.515513590 0.831820180 C12 C -0.047972900 0.396904270 0.845418150 N1 N 0.185855690 0.330224060 0.508287910 N2 N 0.241459840 0.225326310 0.456891270 N3 N 0.211408480 -0.070206760 0.574759390 N4 N 0.021793160 0.326699110 0.771305860 H1 H 0.350878300 0.036983200 0.347305080 H2 H 0.412853240 -0.185814850 0.315162540 H3 H 0.341136290 -0.331333080 0.455309420 H4 H 0.212149240 -0.248515600 0.619269450 H5 H 0.043597620 0.524213220 0.580975170 H6 H -0.087768910 0.655374650 0.721716980 H7 H -0.146128720 0.568215440 0.894990170 H8 H -0.071761610 0.356239430 0.919315820 O2 O 0.282654690 0.323901740 0.962208240 C13 C 0.385280850 0.362113780 0.884057090 C14 C 0.301603870 0.200694740 0.963350960 C15 C 0.214122120 0.123967710 1.040291290 C16 C 0.267582250 0.009759820 1.057983560 C17 C 0.183859460 -0.060978650 1.131995880 C18 C 0.051891710 -0.015269970 1.185505340 C19 C 0.009332780 0.100012220 1.162332420 C20 C 0.400543900 0.491921660 0.855910310 C21 C 0.495967010 0.525125930 0.769126910 C22 C 0.508616780 0.648681020 0.743653260 C23 C 0.426209660 0.733679950 0.804928330 C24 C 0.334227280 0.690806790 0.889572570 N5 N 0.460384210 0.271536860 0.841243780 N6 N 0.406134850 0.166298830 0.893177740 N7 N 0.087919290 0.169210180 1.091406670 N8 N 0.320644620 0.572580850 0.915383620 H9 H 0.371204380 -0.020621730 1.014040760 H10 H 0.221384270 -0.149953160 1.147995080 H11 H -0.016545260 -0.067270960 1.244068120 H12 H -0.092694990 0.138714190 1.202603920 H13 H 0.556967570 0.454761620 0.724524310 H14 H 0.581282770 0.678155810 0.677049520 H15 H 0.432628110 0.830954450 0.787756330 H16 H 0.268257120 0.754345070 0.939073810 #END data_NPL2016_0K_LESFOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.0504 _cell_length_b 16.3672 _cell_length_c 9.6186 _cell_angle_alpha 90.0 _cell_angle_beta 92.9425 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.020684160 0.043879510 0.692924950 O2 O 0.686026340 0.207968640 0.805694180 O3 O 0.907937140 0.250621550 0.652603930 O4 O 0.879587960 0.161022860 0.188784120 O5 O 0.625522550 0.076175700 0.112059160 N1 N 0.331550100 0.124345900 0.726712440 N2 N 0.748509600 0.211008980 0.685256410 N3 N 0.714514100 0.119283020 0.202526950 C1 C 0.422615850 0.123344210 0.598204860 C2 C 0.626148500 0.163834630 0.576124930 C3 C 0.719518280 0.162925940 0.447031350 C4 C 0.613327480 0.121321560 0.338428860 C5 C 0.414182830 0.080646880 0.355686850 C6 C 0.319978610 0.082016240 0.483254860 C7 C 0.141929710 0.084759060 0.768954910 C8 C 0.103639850 0.098901670 0.921415430 H1 H 0.424734240 0.155026970 0.800380870 H2 H 0.872725090 0.194820420 0.432631400 H3 H 0.335708040 0.048342010 0.268445520 H4 H 0.165902300 0.051045210 0.498285720 H5 H -0.046611350 0.067158970 0.947356720 H6 H 0.243302800 0.075943180 0.986740920 H7 H 0.086523860 0.164141200 0.942769790 #END data_NPL2016_0K_LESFOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5805 _cell_length_b 4.7822 _cell_length_c 18.5157 _cell_angle_alpha 90.0 _cell_angle_beta 96.6132 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.322151140 0.534672750 0.034788580 O2 O 0.316194650 1.228900640 0.229866690 O3 O 0.473040860 1.503465970 0.265352830 O4 O 0.863542000 1.492742540 0.169303960 O5 O 0.901206280 1.191617040 0.086587260 N1 N 0.337623420 0.854098920 0.128625670 N2 N 0.425900350 1.314901050 0.227165620 N3 N 0.833093700 1.298259200 0.128068350 C1 C 0.458542510 0.961269710 0.128131560 C2 C 0.503395330 1.184124710 0.175299520 C3 C 0.625240770 1.292905290 0.175090540 C4 C 0.704104320 1.182769790 0.128082700 C5 C 0.663994200 0.964474590 0.081056330 C6 C 0.543289820 0.855603920 0.081159710 C7 C 0.273628370 0.660692590 0.081170910 C8 C 0.135858870 0.623555130 0.094045230 H1 H 0.287101900 0.949657190 0.164991090 H2 H 0.656957320 1.461767040 0.211366950 H3 H 0.728426020 0.882425570 0.045036560 H4 H 0.510779390 0.686839470 0.045178360 H5 H 0.085549600 0.520298710 0.046879760 H6 H 0.090432910 0.823326000 0.103384270 H7 H 0.130294230 0.492070880 0.141933640 #END data_NPL2016_0K_LHISTD04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.2002 _cell_length_b 7.7147 _cell_length_c 9.3469 _cell_angle_alpha 90.0 _cell_angle_beta 101.5712 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.949222370 0.195478120 0.997887150 C2 C 0.903371980 0.268143570 1.149696240 C3 C 0.895628610 0.114102590 1.252096280 C4 C 0.807308540 0.157403330 1.390798410 C5 C 0.555096490 0.267909880 1.525637400 C6 C 0.916924630 0.114627390 1.532146130 N1 N 0.637518240 0.351908230 1.112573900 N2 N 0.581127160 0.253605900 1.388989230 N3 N 0.754038410 0.185552740 1.616745940 O1 O 1.176438610 0.156648780 0.994119880 O2 O 0.736345130 0.183216060 0.905626380 H1 H 1.049398360 0.364069030 1.196917070 H2 H 1.091535020 0.057307700 1.274517160 H3 H 0.763951740 0.016522230 1.191296090 H4 H 0.399504980 0.334986540 1.563526520 H5 H 1.090332820 0.042033590 1.578637300 H6 H 0.548579980 0.282012210 1.017758450 H7 H 0.539672180 0.345139590 1.198856990 H8 H 0.653261880 0.477153980 1.081420830 H9 H 0.774424740 0.175002950 1.725863250 #END data_NPL2016_0K_LHISTD13 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.2118 _cell_length_b 7.4495 _cell_length_c 18.6235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056391500 0.965163300 0.241884630 C2 C 0.141136650 0.903342540 0.320027700 C3 C 0.158985510 1.069490890 0.368052080 C4 C 0.265343150 1.032649210 0.441213990 C5 C 0.168948680 1.073662680 0.507646390 C6 C 0.536783130 0.927772970 0.518802000 N1 N 0.404459700 0.825146230 0.309752340 N2 N 0.495516820 0.940963190 0.449289070 N3 N 0.344605800 1.007135060 0.556490860 O1 O 0.245007860 0.978761770 0.199947130 O2 O -0.173349790 0.997623070 0.235222900 H1 H 0.480216710 0.892245370 0.265069190 H2 H 0.514000690 0.838182290 0.356056290 H3 H 0.390648110 0.693585420 0.295521490 H4 H 0.015119800 0.801168270 0.342416960 H5 H 0.278128050 1.168954720 0.340300880 H6 H -0.033675470 1.125859110 0.371364730 H7 H -0.002750760 1.142689710 0.524036920 H8 H 0.699039610 0.863790640 0.544015610 H9 H 0.329802660 1.012426580 0.610380680 #END data_NPL2016_0K_LIKBOW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 22.2402 _cell_length_b 14.6974 _cell_length_c 7.1352 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.079426440 0.068665030 0.215865390 O2 O 0.177711720 0.037415290 0.222500820 N1 N -0.132070890 0.117585680 0.240620850 C1 C 0.136523760 0.066737350 0.131329020 C2 C 0.138707980 0.102177930 -0.057238970 C3 C 0.088830920 0.131459250 -0.148690090 C4 C -0.023373310 0.157014860 -0.142175850 C5 C -0.076814590 0.154394170 -0.044370490 C6 C -0.078718090 0.122128400 0.143239180 C7 C -0.024252810 0.094942270 0.226716290 C8 C 0.028938610 0.097785150 0.125582960 C9 C 0.031015960 0.128577650 -0.061324280 C10 C 0.194943120 0.111734800 -0.172625800 C11 C 0.173863960 0.172440540 -0.337949280 C12 C 0.104293190 0.164379080 -0.342870770 C13 C -0.186960600 0.154280610 0.160554270 C14 C -0.131960570 0.094022730 0.438248370 H1 H -0.023229150 0.182064700 -0.285029760 H2 H -0.117296280 0.177940740 -0.112293150 H3 H -0.021886330 0.071144850 0.369577090 H4 H 0.210676740 0.044954820 -0.220433280 H5 H 0.231906480 0.141760840 -0.093079900 H6 H 0.194545980 0.153310140 -0.470837710 H7 H 0.186202320 0.243067810 -0.309700030 H8 H 0.088849500 0.115745140 -0.449004380 H9 H 0.082511380 0.229146090 -0.375887670 H10 H -0.186938670 0.228997730 0.154325130 H11 H -0.194532580 0.127843970 0.019455920 H12 H -0.224867340 0.133074820 0.246798370 H13 H -0.178142630 0.084196820 0.484696240 H14 H -0.107990160 0.030133160 0.461949080 H15 H -0.111054900 0.146735190 0.525829880 #END data_NPL2016_0K_LIKBOW01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 8.8504 _cell_length_b 22.0952 _cell_length_c 6.0424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.214653090 0.897203940 0.554591910 O2 O 0.247755520 0.803293290 0.682802000 N1 N 0.110246460 1.098017980 0.314390500 C1 C 0.282820120 0.839782460 0.544143210 C2 C 0.388834300 0.831803240 0.365038420 C3 C 0.421983320 0.876808080 0.219976330 C4 C 0.373876510 0.983866510 0.092459560 C5 C 0.296462550 1.037586270 0.117390360 C6 C 0.188481290 1.044767640 0.289396820 C7 C 0.163901520 0.995699130 0.433623700 C8 C 0.243108260 0.942123890 0.405597500 C9 C 0.349854480 0.934539550 0.234677530 C10 C 0.476093600 0.774692430 0.319397350 C11 C 0.541256290 0.786759670 0.085395660 C12 C 0.541327610 0.856502320 0.057990320 C13 C 0.139057020 1.148743060 0.167629430 C14 C 0.001601760 1.104466270 0.492881140 H1 H 0.455480110 0.979506250 -0.040302730 H2 H 0.318720870 1.074261660 0.003882430 H3 H 0.084698440 0.998069800 0.569145180 H4 H 0.565566930 0.768459900 0.442887710 H5 H 0.405106690 0.734324100 0.326831480 H6 H 0.519288480 0.870859460 -0.112053060 H7 H 0.650335300 0.876319990 0.105314310 H8 H 0.066686460 1.186385980 0.215011830 H9 H 0.114405290 1.137401040 -0.005253060 H10 H 0.256691940 1.164111660 0.177317520 H11 H -0.052175800 1.148633390 0.480902360 H12 H 0.055334160 1.100919940 0.655954560 H13 H -0.087010780 1.069938360 0.483105590 H14 H 0.653042900 0.766998830 0.061655860 H15 H 0.466098760 0.766934540 -0.038456250 #END data_NPL2016_0K_LILJUL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.337 _cell_length_b 15.5524 _cell_length_c 14.5662 _cell_angle_alpha 90.0 _cell_angle_beta 116.9783 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.941227530 0.568835440 0.224782340 O2 O 0.796161850 0.499603940 0.112228630 O3 O 0.895746810 0.195496650 0.122482770 O4 O 1.024996400 0.165770200 0.075557080 O5 O 1.144521660 0.917773750 0.167728610 O6 O 1.295958130 0.950497340 0.136645300 N1 N 0.897305910 0.512276400 0.160284480 N2 N 0.972933720 0.215568990 0.103272680 C1 C 1.066969620 0.481691500 0.131675050 C2 C 0.971899820 0.452297650 0.141337910 C3 C 0.939346010 0.366756860 0.130688230 C4 C 1.005456880 0.306717630 0.113572400 C5 C 1.100330080 0.331376690 0.103274210 C6 C 1.129145380 0.417242480 0.111618440 C7 C 1.096855480 0.572214380 0.138114150 C8 C 1.188316620 0.603954260 0.132995680 C9 C 1.217365850 0.694215610 0.134748120 C10 C 1.154608940 0.760808140 0.151296590 C11 C 1.189317750 0.843652380 0.151217820 C12 C 1.281340930 0.863639580 0.133747690 C13 C 1.345473460 0.800447930 0.119777950 C14 C 1.311499420 0.715354960 0.120256340 C15 C 1.211710260 0.986978560 0.160900260 H1 H 0.864450050 0.347347330 0.136032300 H2 H 1.148960760 0.282921250 0.088084270 H3 H 1.201717020 0.435624090 0.101595720 H4 H 1.040152900 0.616519900 0.147865500 H5 H 1.247461630 0.560183830 0.125321170 H6 H 1.083150000 0.747617430 0.165301230 H7 H 1.417842970 0.816232660 0.108110430 H8 H 1.359525630 0.663905990 0.108899530 H9 H 1.253348660 1.019641840 0.235302370 H10 H 1.158980290 1.030929610 0.099417210 O7 O 0.445621120 0.101601160 0.213106930 O8 O 0.303261910 0.186984440 0.135509040 O9 O 0.392715880 0.482380200 0.118352360 O10 O 0.543323230 0.515680550 0.104188530 O11 O 0.635833220 -0.239816130 0.138824810 O12 O 0.789698780 -0.270320360 0.111821310 N3 N 0.401216550 0.166377880 0.163386720 N4 N 0.478123080 0.463845480 0.111368880 C16 C 0.560389200 0.196402840 0.117983490 C17 C 0.471078920 0.225708280 0.137082020 C18 C 0.442435240 0.311878020 0.133328500 C19 C 0.505514860 0.372127640 0.112573640 C20 C 0.595018910 0.347545740 0.093776530 C21 C 0.619934670 0.261341850 0.095237370 C22 C 0.586851720 0.105853930 0.116152430 C23 C 0.678195450 0.075276830 0.109855410 C24 C 0.708463890 -0.014691120 0.111334560 C25 C 0.645937340 -0.082104950 0.126687230 C26 C 0.682229090 -0.164514720 0.127055360 C27 C 0.775552820 -0.183338290 0.110951210 C28 C 0.838859070 -0.119322070 0.097253860 C29 C 0.803464300 -0.034655250 0.097661340 C30 C 0.716287150 -0.305107580 0.150443320 H11 H 0.372180480 0.331307710 0.146259820 H12 H 0.642500540 0.396300190 0.077538580 H13 H 0.687090920 0.242917640 0.077141990 H14 H 0.529646680 0.060720790 0.123638750 H15 H 0.738385050 0.119850210 0.105256800 H16 H 0.573237400 -0.069842710 0.139104900 H17 H 0.911679430 -0.134142670 0.085890130 H18 H 0.851153250 0.017464310 0.087093610 H19 H 0.766770350 -0.319828460 0.232419950 H20 H 0.673272430 -0.361422040 0.105533130 #END data_NPL2016_0K_LILJUL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.4788 _cell_length_b 15.5821 _cell_length_c 11.6794 _cell_angle_alpha 90.0 _cell_angle_beta 93.9108 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.154359360 0.510757920 0.730139730 O2 O -0.067924800 0.594364820 0.677349230 O3 O 0.020876940 0.890423260 0.777451720 O4 O 0.140003660 0.923350080 0.946604960 O5 O 0.278472570 0.169588830 1.000580010 O6 O 0.419799060 0.140298840 1.178337900 N1 N 0.061796360 0.574695580 0.741229160 N2 N 0.092656630 0.871804780 0.871406160 C1 C 0.190432690 0.605193390 0.943511170 C2 C 0.112315070 0.634233210 0.836689400 C3 C 0.077540870 0.720105480 0.812946210 C4 C 0.125296950 0.780379450 0.896246850 C5 C 0.202910720 0.756012440 1.003205050 C6 C 0.232090710 0.670060610 1.025670470 C7 C 0.218369230 0.514881720 0.970905040 C8 C 0.312534230 0.484733700 1.065036740 C9 C 0.342882000 0.395024950 1.094556510 C10 C 0.285406260 0.327182740 1.019782560 C11 C 0.322338990 0.245067720 1.055841200 C12 C 0.408342870 0.227006080 1.163154610 C13 C 0.467617450 0.291400490 1.237077610 C14 C 0.433447340 0.375764750 1.200653080 C15 C 0.367232620 0.103645890 1.068194830 H1 H 0.014678820 0.739334490 0.731027810 H2 H 0.236937740 0.804730600 1.066844120 H3 H 0.286804740 0.651753270 1.110185110 H4 H 0.161417220 0.469603300 0.908827470 H5 H 0.375708570 0.529552400 1.126393270 H6 H 0.217518710 0.338883350 0.936567100 H7 H 0.535701140 0.277100590 1.319538350 H8 H 0.478297960 0.428169840 1.256441340 H9 H 0.488347260 0.083469630 1.027712390 H10 H 0.275289330 0.050567560 1.079077160 #END data_NPL2016_0K_LIYTIW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 10.2225 _cell_length_b 9.8038 _cell_length_c 15.3679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.157442670 0.038900010 0.412123790 N2 N 0.212603660 -0.180327850 0.392880990 N3 N 0.839950340 -0.040632780 0.590875390 N4 N 0.788082950 0.180178420 0.606285490 C1 C 0.085665790 -0.169209890 0.362697300 C2 C -0.001280690 -0.262520070 0.326290650 C3 C -0.123401220 -0.212887250 0.302214530 C4 C -0.157123560 -0.074908370 0.313724590 C5 C -0.069893080 0.017674450 0.349765010 C6 C 0.053342300 -0.029991230 0.374871920 C7 C 0.250289130 -0.052542190 0.421975610 C8 C 0.377659000 -0.027808020 0.462176560 C9 C 0.488427520 -0.104221980 0.439382180 C10 C 0.390628370 0.077731720 0.522972390 C11 C 0.914214450 0.168023490 0.637761550 C12 C 1.002373350 0.261352910 0.672827680 C13 C 1.123340370 0.210572160 0.698462940 C14 C 1.154866240 0.071558450 0.689576410 C15 C 1.066561470 -0.020950390 0.654624070 C16 C 0.944462520 0.027832820 0.627987580 C17 C 0.748800700 0.052013240 0.578867050 C18 C 0.621629920 0.027947470 0.538195100 C19 C 0.510843860 0.104273010 0.561070720 C20 C 0.608649300 -0.077646060 0.477452990 H1 H 0.263428730 -0.267152470 0.401750390 H2 H 0.024385700 -0.368773790 0.317065590 H3 H -0.194174330 -0.281992400 0.273735530 H4 H -0.253359770 -0.040657310 0.293835930 H5 H -0.095045040 0.124048080 0.358666130 H6 H 0.481145920 -0.183331930 0.390318920 H7 H 0.304816850 0.136617850 0.539926340 H8 H 0.739070580 0.267520890 0.595196120 H9 H 0.978432420 0.368434200 0.679973140 H10 H 1.194962540 0.279613950 0.726051430 H11 H 1.250281450 0.036457580 0.710581790 H12 H 1.090107880 -0.128065420 0.647598850 H13 H 0.518233600 0.183286430 0.610189610 H14 H 0.694383600 -0.136721810 0.460594970 #END data_NPL2016_0K_LIYTIW01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.664 _cell_length_b 10.4256 _cell_length_c 9.8887 _cell_angle_alpha 90.0 _cell_angle_beta 103.4261 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.710683380 0.213168280 0.214370260 N2 N 0.674590440 0.163536860 -0.011015100 N3 N 0.291108650 0.787820930 -0.213975660 N4 N 0.318415950 0.835316840 0.011064020 C1 C 0.653137820 0.252784690 0.077575260 C2 C 0.749281130 0.059773400 0.069252850 C3 C 0.800551150 -0.060410100 0.029138520 C4 C 0.871548830 -0.148301780 0.132712320 C5 C 0.892270860 -0.118232200 0.274276170 C6 C 0.843109520 0.000830420 0.316694520 C7 C 0.771983600 0.088612530 0.212267540 C8 C 0.573259090 0.378942700 0.040236780 C9 C 0.622613860 0.486035340 0.126401110 C10 C 0.449229870 0.394530210 -0.087162020 C11 C 0.343534220 0.746968390 -0.077291860 C12 C 0.246056920 0.939622820 -0.069334630 C13 C 0.192532080 1.059261900 -0.029513880 C14 C 0.124793820 1.147924030 -0.133082380 C15 C 0.109472820 1.119152340 -0.274382460 C16 C 0.160980830 1.000666250 -0.316543950 C17 C 0.228832510 0.912108880 -0.212122850 C18 C 0.423646250 0.620867640 -0.039837240 C19 C 0.374207980 0.513763920 -0.125973950 C20 C 0.547511950 0.605264950 0.087613500 H1 H 0.784158180 -0.082836240 -0.080006990 H2 H 0.912090660 -0.242243580 0.104479520 H3 H 0.948139100 -0.189497840 0.352056020 H4 H 0.859742600 0.023653820 0.425848110 H5 H 0.722871710 0.476535890 0.223236070 H6 H 0.412569910 0.311560190 -0.153395810 H7 H 0.689179980 0.260102210 0.297972600 H8 H 0.204735530 1.080685640 0.079426270 H9 H 0.082611790 1.241463720 -0.105049660 H10 H 0.056008380 1.190986810 -0.352161920 H11 H 0.148533450 0.978841620 -0.425502310 H12 H 0.273948690 0.523341410 -0.222801490 H13 H 0.584055660 0.688185370 0.153945790 H14 H 0.315159710 0.741044470 -0.296835790 #END data_NPL2016_0K_LOLYUG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4128 _cell_length_b 7.7136 _cell_length_c 12.464 _cell_angle_alpha 76.2651 _cell_angle_beta 86.2704 _cell_angle_gamma 68.0956 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.261887760 0.788891990 0.887188430 C1 C 0.254716330 0.991439350 1.011680900 C2 C 0.210522960 1.124055860 0.817981490 C3 C 0.294006460 0.891134880 1.220366650 C4 C 0.196546260 1.272978930 0.867251540 C5 C 0.276981270 1.056809940 1.254836080 C6 C 0.221846340 1.202919460 0.991447010 C7 C 0.161963810 1.456223220 0.802219100 C8 C 0.321818640 0.719133570 1.299654430 C9 C 0.322882940 0.649778500 1.120520880 C10 C 0.141546570 1.486497120 0.688086160 C11 C 0.246298110 0.943663640 0.903713560 C12 C 0.189356310 1.153368410 0.704139110 C13 C 0.325696890 0.713287260 1.411777840 C14 C 0.344090980 0.557204730 1.245805530 C15 C 0.288346660 0.860519320 1.109215520 C16 C 0.154864070 1.336536010 0.639152650 C17 C 0.306226290 0.879155420 1.445319730 C18 C 0.283202510 1.049477990 1.367079830 H1 H 0.258135870 1.190065340 1.195724120 H2 H 0.092803480 1.281426890 1.032934590 H3 H 0.345160210 1.225801550 1.021274550 H4 H 0.150615210 1.573858770 0.839022420 H5 H 0.451713710 0.583178850 1.075493450 H6 H 0.203551230 0.635645930 1.081110490 H7 H 0.114532680 1.628591950 0.636270920 H8 H 0.200195110 1.034474480 0.668761340 H9 H 0.345174500 0.580738450 1.472543800 H10 H 0.233514880 0.495286680 1.273636360 H11 H 0.485361550 0.440817420 1.267796330 H12 H 0.137933360 1.364267770 0.550265660 H13 H 0.309639700 0.876097620 1.532575630 H14 H 0.269666960 1.177209230 1.394154720 #END data_NPL2016_0K_LOLYUG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.3296 _cell_length_b 18.0233 _cell_length_c 26.9468 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382813220 0.113751370 0.322026060 C2 C 0.574359160 0.062663810 0.301259190 C3 C 0.742255540 0.017443890 0.326828060 C4 C 0.907783890 -0.025852510 0.299450160 C5 C 0.903843320 -0.023439060 0.247504040 C6 C 0.735141360 0.021991820 0.222164900 C7 C 0.569467980 0.065306980 0.249541830 C8 C 0.369179980 0.118264990 0.231423480 C9 C 0.255036810 0.148620010 0.278826300 C10 C 0.068792300 0.199074120 0.283586920 C11 C -0.070593000 0.237207690 0.244258420 C12 C -0.052915050 0.231253900 0.192476400 C13 C -0.209051190 0.274121420 0.162743170 C14 C -0.382475160 0.322836380 0.183960900 C15 C -0.401347590 0.329119250 0.235352360 C16 C -0.245811870 0.286411350 0.265280970 C17 C -0.234590710 0.284771570 0.321106480 C18 C -0.032338480 0.225975280 0.333208660 O1 O 0.340677890 0.124028570 0.366046020 H1 H 0.740941810 0.016869500 0.367041290 H2 H 1.040874620 -0.061675670 0.318169330 H3 H 1.034265890 -0.057515790 0.226672010 H4 H 0.734100600 0.023250540 0.181921060 H5 H 0.230480240 0.089227520 0.208523890 H6 H 0.450372250 0.162152330 0.208310480 H7 H 0.079482010 0.193873610 0.175324620 H8 H -0.196232040 0.269668520 0.122717060 H9 H -0.502950190 0.355871770 0.160251200 H10 H -0.536026480 0.366944780 0.251791730 H11 H -0.417026350 0.270417020 0.337025300 H12 H -0.184711280 0.339370500 0.335866930 H13 H 0.119333260 0.247838010 0.356115960 H14 H -0.107743510 0.179296290 0.354285660 C19 C 0.960554280 0.948434720 0.072506470 C20 C 0.772441880 0.902103350 0.046242300 C21 C 0.595216310 0.854229640 0.066671410 C22 C 0.434371490 0.816826990 0.034701620 C23 C 0.451921060 0.827668520 -0.016650890 C24 C 0.629720780 0.875768480 -0.036826910 C25 C 0.790908060 0.913121430 -0.004858230 C26 C 0.998785870 0.967317650 -0.016989130 C27 C 1.101995340 0.989088550 0.033409730 C28 C 1.289482470 1.037306030 0.043541960 C29 C 1.440454840 1.080640880 0.008515810 C30 C 1.443928680 1.080436940 -0.043525470 C31 C 1.607983410 1.127343520 -0.068487470 C32 C 1.768281610 1.174478250 -0.042237290 C33 C 1.765847350 1.175137430 0.009460900 C34 C 1.602412100 1.128350240 0.034629680 C35 C 1.566877260 1.120879120 0.089844870 C36 C 1.376282810 1.056808160 0.095704800 O2 O 0.987130250 0.952666970 0.117434880 H15 H 0.585861940 0.847160440 0.106565980 H16 H 0.294358740 0.779129190 0.049357620 H17 H 0.324931410 0.798136460 -0.041102540 H18 H 0.641115630 0.883627780 -0.076671360 H19 H 1.141235830 0.941004740 -0.040454100 H20 H 0.927194070 1.015302010 -0.037559460 H21 H 1.322313730 1.044237580 -0.064513500 H22 H 1.611847270 1.127249780 -0.108696900 H23 H 1.895269700 1.210681790 -0.062261200 H24 H 1.890207520 1.211791730 0.029803210 H25 H 1.494020340 1.172631720 0.105479270 H26 H 1.744274870 1.109500990 0.108747350 H27 H 1.460905040 1.008057440 0.113080710 H28 H 1.217326170 1.070961750 0.119297740 #END data_NPL2016_0K_MALEHY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0478 _cell_length_b 9.6478 _cell_length_c 7.0891 _cell_angle_alpha 90.0 _cell_angle_beta 102.9112 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.736246750 0.117086130 0.099060200 N2 N 0.922676420 0.158028530 0.112380840 C1 C 0.957155820 0.289175520 0.137270670 C2 C 0.810031170 0.389741070 0.147849950 C3 C 0.625485800 0.345744970 0.133245410 C4 C 0.575575040 0.198772360 0.107619880 O1 O 1.140516570 0.336420150 0.151770440 O2 O 0.414080700 0.148556040 0.093155180 H1 H 0.713046340 0.014717940 0.074022410 H2 H 1.219878560 0.258674150 0.130920770 H3 H 0.851389330 0.497834630 0.166479930 H4 H 0.507183140 0.415862180 0.139282430 #END data_NPL2016_0K_MALEHY10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.8386 _cell_length_b 5.8175 _cell_length_c 7.3096 _cell_angle_alpha 82.6154 _cell_angle_beta 98.681 _cell_angle_gamma 105.2798 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.969816620 0.262823160 0.359634140 O2 O 0.087796540 -0.282746990 0.180855420 N1 N 0.687332950 -0.092952720 0.368627660 N2 N 0.467962540 -0.240397600 0.328277780 C1 C 0.765720930 0.149951600 0.313366430 C2 C 0.577529670 0.245243830 0.198945330 C3 C 0.357156490 0.102921990 0.156155590 C4 C 0.310654270 -0.145074650 0.225068350 H1 H 0.624855980 0.433950030 0.152172320 H2 H 0.213963050 0.168368920 0.072293110 H3 H 0.805247460 -0.172023560 0.451310640 H4 H 0.076708650 -0.437264720 0.250650800 #END data_NPL2016_0K_MALEHY12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.6869 _cell_length_b 7.0554 _cell_length_c 10.7713 _cell_angle_alpha 90.0 _cell_angle_beta 108.6338 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.014642780 0.608404760 0.349812310 N2 N 0.010207100 0.791762700 0.386181100 C1 C -0.002796350 0.953903110 0.310375680 C2 C -0.013318840 0.909301550 0.175842920 C3 C -0.009192330 0.728062920 0.136549380 C4 C 0.006071920 0.579080520 0.229712900 O1 O -0.005376790 1.112127660 0.355543370 O2 O 0.009093520 0.399010840 0.187334320 H1 H 0.015227650 0.810052130 0.480158560 H2 H -0.024991800 1.028583020 0.110776170 H3 H -0.017212510 0.690553570 0.037579570 H4 H 0.006864310 0.315218780 0.257868270 #END data_NPL2016_0K_MALIAC12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5058 _cell_length_b 10.2694 _cell_length_c 10.2749 _cell_angle_alpha 90.0 _cell_angle_beta 142.7319 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415944990 0.371377710 0.203399790 C2 C 0.298774740 0.448609640 0.244680060 C3 C 0.132209320 0.406527360 0.246970880 C4 C -0.005839450 0.276918780 0.199441900 O1 O 0.540822810 0.448027780 0.186083780 O2 O 0.413485930 0.253247100 0.190977300 O3 O 0.085242140 0.168936350 0.193568790 O4 O -0.196765500 0.275955510 0.170030060 H1 H 0.355983880 0.550961850 0.274012760 H2 H 0.064841520 0.478546790 0.278980650 H3 H 0.628272660 0.392552350 0.171148940 H4 H 0.230232860 0.187638310 0.209199140 #END data_NPL2016_0K_MALIAC13 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 3.7827 _cell_length_b 7.6179 _cell_length_c 8.2647 _cell_angle_alpha 90.0 _cell_angle_beta 99.4417 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922871140 0.444482510 0.732722720 C2 C 1.168127640 0.356902740 0.871990650 C3 C 1.235193430 0.189337980 0.916391540 C4 C 1.076783430 0.029678610 0.833215970 O1 O 0.736481020 0.348794610 0.613898770 O2 O 0.907936080 0.602728400 0.733533020 O3 O 1.218002600 -0.115410120 0.909592980 O4 O 0.850928470 0.021910720 0.710009720 H1 H 0.766835470 0.222074510 0.635451940 H2 H 1.312666370 0.456612860 0.949960260 H3 H 1.428584940 0.163317500 1.025725600 H4 H 1.106527290 -0.216299250 0.850523000 #END data_NPL2016_0K_MAVGEW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7832 _cell_length_b 12.4668 _cell_length_c 11.6454 _cell_angle_alpha 90.0 _cell_angle_beta 91.4998 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.344186340 0.490354780 0.653788100 O2 O 0.304371520 0.722524350 0.299978030 N1 N 0.340512560 0.592004090 0.489891600 N2 N 0.446378670 0.660200460 0.530215680 N3 N 0.474322500 0.864770120 0.320296970 C1 C 0.182174970 0.432785040 0.498014430 C2 C 0.103534680 0.361190390 0.567409690 C3 C -0.003091460 0.291151570 0.519137010 C4 C -0.031437140 0.291299930 0.400768470 C5 C 0.047624700 0.361516510 0.330943530 C6 C 0.154116300 0.432073040 0.379097140 C7 C 0.295727270 0.505036930 0.556939310 C8 C 0.477404710 0.742227360 0.467255310 C9 C 0.404814960 0.771129180 0.353102220 C10 C 0.583083520 0.899534800 0.403062960 C11 C 0.675268670 0.989528190 0.402374180 C12 C 0.775260230 1.004840470 0.496440190 C13 C 0.782159590 0.932142080 0.587576410 C14 C 0.688589430 0.841661360 0.587294660 C15 C 0.588677570 0.825580140 0.494541120 H1 H 0.285978340 0.610705320 0.414120100 H2 H 0.441641690 0.906509800 0.249740490 H3 H 0.128436220 0.362010440 0.658926410 H4 H -0.064044020 0.236298230 0.573590220 H5 H -0.114478290 0.236540030 0.363004750 H6 H 0.026965330 0.361181710 0.238814980 H7 H 0.216045730 0.484605730 0.322771330 H8 H 0.670640890 1.046186700 0.331828600 H9 H 0.848734080 1.074663390 0.498178650 H10 H 0.860819500 0.946200710 0.659160330 H11 H 0.692411280 0.784609800 0.657428840 #END data_NPL2016_0K_MAVGEW01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 7.9947 _cell_length_b 28.9855 _cell_length_c 5.4026 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.974526550 0.644895630 0.514344120 O2 O 0.651652000 0.711409500 1.232568090 N1 N 0.829744980 0.676320150 0.837934970 N2 N 0.864457850 0.719616830 0.770555790 N3 N 0.667990860 0.791452060 1.215198840 C1 C 0.833958240 0.592858820 0.785992460 C2 C 0.884320090 0.555059550 0.643225550 C3 C 0.840032600 0.510530890 0.711522190 C4 C 0.744920410 0.503189430 0.924143240 C5 C 0.694655660 0.540582500 1.067862510 C6 C 0.738718940 0.585251310 0.999776620 C7 C 0.888234400 0.639430730 0.695871100 C8 C 0.804272790 0.752385860 0.905970670 C9 C 0.699712370 0.747230760 1.135554970 C10 C 0.741010040 0.824522750 1.057920650 C11 C 0.737170340 0.872156060 1.073958880 C12 C 0.821710050 0.897133890 0.891056180 C13 C 0.906930680 0.874940050 0.699581190 C14 C 0.909927610 0.826870780 0.685411520 C15 C 0.826411780 0.801668800 0.865632240 H1 H 0.756282860 0.671830710 0.990072640 H2 H 0.596149270 0.798856310 1.363251540 H3 H 0.958260460 0.561683670 0.479249530 H4 H 0.879609540 0.481529690 0.599329300 H5 H 0.710219100 0.468458150 0.977860980 H6 H 0.621037890 0.535046530 1.233592440 H7 H 0.697743810 0.613407680 1.116894310 H8 H 0.671391930 0.889605870 1.222199190 H9 H 0.820740680 0.934483020 0.899012500 H10 H 0.971262560 0.895248220 0.560844110 H11 H 0.975401050 0.809129360 0.538017110 #END data_NPL2016_0K_MBLARA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 8.3461 _cell_length_b 5.9538 _cell_length_c 7.7959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 102.7954 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305058430 0.926736560 0.920562350 C2 C 0.451219940 0.830344950 0.980633230 C3 C 0.392505730 0.579008070 1.037076610 C4 C 0.253129900 0.556085160 1.169328360 C5 C 0.118080070 0.663420920 1.094759920 C6 C 0.137516950 0.919856820 0.674465270 O1 O 0.248728300 0.814548440 0.766315790 O2 O 0.571906400 0.856527540 0.849266800 O3 O 0.522592730 0.494403220 1.111667770 O4 O 0.307942990 0.660457650 1.328749490 O5 O 0.181906160 0.899737660 1.048796100 H1 H 0.342487160 1.112861370 0.899469840 H2 H 0.510424740 0.931928850 1.088907440 H3 H 0.342067800 0.476972660 0.924000010 H4 H 0.205255720 0.373798380 1.197122320 H5 H 0.023706840 0.664840410 1.190953180 H6 H 0.061582610 0.566679320 0.982463820 H7 H 0.113268460 0.829667840 0.552425560 H8 H 0.192520810 1.102089940 0.650247890 H9 H 0.022512640 0.906729980 0.745032420 H10 H 0.529807080 0.745754370 0.761084000 H11 H 0.591865650 0.465951130 1.019361290 H12 H 0.332924850 0.825048350 1.313459650 #END data_NPL2016_0K_MBLARA10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.8021 _cell_length_b 16.4974 _cell_length_c 5.9397 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.017092430 0.848139750 0.482883620 C2 C -0.076942500 0.774964120 0.345216350 C3 C -0.137049250 0.802438380 0.111784570 C4 C -0.271574440 0.870160230 0.132450860 C5 C -0.198605660 0.937965720 0.279441470 C6 C 0.225930170 0.933432650 0.516886370 O1 O 0.134232360 0.876767320 0.382263210 O2 O 0.055901280 0.716224590 0.332959010 O3 O -0.210593220 0.737087210 -0.009827130 O4 O -0.429123740 0.841975470 0.222736520 O5 O -0.147494700 0.907746990 0.495843670 H1 H 0.007779990 0.830703920 0.657753590 H2 H -0.183067690 0.745458990 0.432286340 H3 H -0.025997260 0.827850560 0.022196790 H4 H -0.301647090 0.893041260 -0.035465260 H5 H -0.297125580 0.983195210 0.312348190 H6 H -0.089415330 0.967197540 0.196590170 H7 H 0.155277720 0.990396330 0.533813490 H8 H 0.250921450 0.908463380 0.684782730 H9 H 0.347281300 0.944782840 0.431831940 H10 H 0.142980120 0.737572930 0.234361810 H11 H -0.117551680 0.703883020 -0.062270600 H12 H -0.411933220 0.829735910 0.379636670 #END data_NPL2016_0K_MBPHOL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.6606 _cell_length_b 8.3485 _cell_length_c 16.2781 _cell_angle_alpha 90.0 _cell_angle_beta 129.7787 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.441508350 1.332292780 0.473506800 C1 C 0.393229500 1.229904020 0.393421280 C2 C 0.376504310 1.085300010 0.416277260 C3 C 0.328334160 0.987083700 0.329684850 C4 C 0.297286380 1.027766940 0.224708250 C5 C 0.314781460 1.173133340 0.205934810 C6 C 0.362327290 1.277277900 0.287889800 C7 C 0.409065890 1.035346480 0.531464000 C8 C 0.393818900 1.161265430 0.583410010 C9 C 0.380463100 0.875270760 0.534412680 C10 C 0.486395820 1.009144060 0.599456350 C11 C 0.379359330 1.437837690 0.263201310 C12 C 0.369635950 1.579826170 0.313140550 C13 C 0.333721960 1.469343400 0.142209440 C14 C 0.453602750 1.433611080 0.307648530 C15 C 0.245653100 0.919028410 0.132988480 H1 H 0.463947980 1.282475980 0.541694720 H2 H 0.314298140 0.874961960 0.344012100 H3 H 0.290146320 1.205237180 0.124076020 H4 H 0.412243540 1.281250930 0.587609780 H5 H 0.416745310 1.124680820 0.664762440 H6 H 0.339092080 1.171052790 0.537233710 H7 H 0.404715200 0.845751280 0.617299490 H8 H 0.325857690 0.881923010 0.489950520 H9 H 0.390512160 0.777031280 0.501955430 H10 H 0.495812660 0.914422880 0.564099820 H11 H 0.508641130 0.972686220 0.680519050 H12 H 0.514660000 1.114023910 0.606887040 H13 H 0.317072100 1.585106830 0.281446580 H14 H 0.402599560 1.570839410 0.399620530 H15 H 0.380758000 1.692115940 0.292413770 H16 H 0.345029800 1.588285900 0.129220080 H17 H 0.279985380 1.467806890 0.104470390 H18 H 0.342073800 1.382343010 0.101505820 H19 H 0.461719200 1.330616890 0.275524070 H20 H 0.465369490 1.542677860 0.285073380 H21 H 0.488798430 1.424299100 0.394497020 H22 H 0.261568880 0.883039760 0.087330820 H23 H 0.238114610 0.810222730 0.161471980 H24 H 0.196418990 0.978378540 0.077256240 #END data_NPL2016_0K_MBPHOL12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z 3 1/2+x,1/2+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 9.3693 _cell_length_b 12.0706 _cell_length_c 12.2223 _cell_angle_alpha 90.0 _cell_angle_beta 91.5317 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.284439970 0.330202950 0.846242240 C1 C 0.285627960 0.244209560 0.772031550 C2 C 0.174879990 0.243514450 0.691752010 C3 C 0.175014840 0.157550740 0.615369430 C4 C 0.278201790 0.074606350 0.616649250 C5 C 0.385696240 0.078761860 0.697290750 C6 C 0.393230400 0.162400760 0.776182560 C7 C 0.058906520 0.333990830 0.687399550 C8 C -0.028299350 0.330379890 0.792870770 C9 C -0.047301510 0.316348500 0.590634290 C10 C 0.126697100 0.449450780 0.672494680 C11 C 0.272652280 -0.018530430 0.534262170 C12 C 0.515131920 0.163954650 0.863630400 C13 C 0.604267400 0.271350270 0.853787100 C14 C 0.455951930 0.150872320 0.980062360 C15 C 0.620081530 0.067187490 0.849171510 H1 H 0.349088330 0.314259540 0.906305720 H2 H 0.091936450 0.154371890 0.552371020 H3 H 0.466133210 0.014539190 0.697788940 H4 H 0.039359820 0.343050990 0.865539170 H5 H -0.081490950 0.250176070 0.800107760 H6 H -0.110445950 0.394829160 0.790160240 H7 H 0.005516380 0.318000020 0.511997400 H8 H -0.126187200 0.383040760 0.590159040 H9 H -0.104982540 0.238021810 0.597140000 H10 H 0.203705740 0.468670060 0.737872110 H11 H 0.043405600 0.513005550 0.671160360 H12 H 0.181423500 0.453210070 0.594645900 H13 H 0.378664780 -0.037269920 0.503871060 H14 H 0.203399090 0.002346270 0.463985870 H15 H 0.231238260 -0.094754260 0.570274640 H16 H 0.648694500 0.276434090 0.772224580 H17 H 0.692715410 0.270920460 0.914010540 H18 H 0.542979040 0.347018660 0.865686050 H19 H 0.406850660 0.069342630 0.988399550 H20 H 0.374824610 0.211419840 1.002068200 H21 H 0.542924330 0.157435180 1.041194670 H22 H 0.567490760 -0.013131620 0.856294390 H23 H 0.703768920 0.071764960 0.913019520 H24 H 0.671538050 0.070845120 0.770129560 #END data_NPL2016_0K_MEBQEQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.0955 _cell_length_b 9.5936 _cell_length_c 13.5018 _cell_angle_alpha 90.0 _cell_angle_beta 91.007 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.130603680 0.359529380 0.485592130 O1 O 0.889193960 0.354101520 0.166585280 N1 N 0.598165780 0.476368680 0.278966550 N2 N 0.638951930 0.229662560 0.289450190 N3 N 0.379224770 0.114615610 0.415318470 C1 C 0.721171450 0.349151690 0.239515840 C2 C 0.451637040 0.233896000 0.367160130 C3 C 0.324717270 0.362413950 0.405122530 C4 C 0.405633530 0.482390010 0.359993280 H1 H 0.675655780 0.565465100 0.247401180 H2 H 0.443766710 0.022520560 0.385836960 H3 H 0.218424010 0.115999750 0.470725600 H4 H 0.322655120 0.583104390 0.385325630 #END data_NPL2016_0K_MEBQEQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-y,1/2+x,1/4+z 4 1/2+y,1/2-x,3/4+z 5 1/2-x,1/2+y,1/4-z 6 1/2+x,1/2-y,3/4-z 7 +y,+x,-z 8 -y,-x,1/2-z _cell_length_a 6.7262 _cell_length_b 6.7262 _cell_length_c 24.0234 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.132135790 0.039138040 0.877542750 O1 O -0.275642610 0.402005670 1.040023520 N1 N -0.214673460 -0.119431460 0.917281060 N2 N -0.252266760 0.138209110 0.979357480 N3 N -0.011368380 0.395474030 0.981148040 C1 C 0.098140350 0.308609800 0.940211860 C2 C 0.032587440 0.135978790 0.918545290 C3 C -0.149239350 0.052750810 0.939629680 C4 C -0.190670780 0.313974480 1.002988630 H1 H -0.338023590 -0.183642950 0.932709090 H2 H -0.135749430 -0.190916840 0.887949890 H3 H 0.038209460 0.522653480 0.998562160 H4 H 0.233448910 0.380431510 0.926533530 #END data_NPL2016_0K_MEHROH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5082 _cell_length_b 11.5432 _cell_length_c 13.6258 _cell_angle_alpha 90.0 _cell_angle_beta 91.9469 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.978451870 0.810685640 0.501330900 O2 O 1.000819120 0.785788620 0.283613720 N1 N 0.867991600 0.609387970 0.316328230 C1 C 0.807895370 0.552712810 0.400256280 C2 C 0.725930120 0.445476670 0.406544720 C3 C 0.679088540 0.407532210 0.499736080 C4 C 0.712217030 0.473967100 0.584040970 C5 C 0.794238890 0.581843930 0.576691570 C6 C 0.841432670 0.620435500 0.484717080 C7 C 0.927181610 0.728307980 0.454125050 C8 C 0.940830660 0.716628820 0.339895680 C9 C 0.853317440 0.564619620 0.216677060 C10 C 0.662301170 0.548268980 0.180146020 C11 C 0.609448450 0.445702300 0.133610250 C12 C 0.434158200 0.430957930 0.098975190 C13 C 0.309961170 0.518838700 0.111123700 C14 C 0.361894720 0.621505150 0.157785110 C15 C 0.537008060 0.636132060 0.192017890 H1 H 0.696783880 0.393380640 0.342054110 H2 H 0.614558550 0.324018170 0.506241990 H3 H 0.673757620 0.441588800 0.654819790 H4 H 0.821523590 0.635584210 0.640647730 H5 H 0.925864720 0.482618510 0.212655870 H6 H 0.921676060 0.627821100 0.171639570 H7 H 0.705939310 0.376874040 0.124411500 H8 H 0.394745010 0.350824190 0.062922970 H9 H 0.173401270 0.507483400 0.084568170 H10 H 0.265758490 0.690255160 0.167417980 H11 H 0.576971950 0.716069380 0.228266980 #END data_NPL2016_0K_MEHROH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.6874 _cell_length_b 4.9401 _cell_length_c 18.1233 _cell_angle_alpha 90.0 _cell_angle_beta 99.651 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770090510 0.883528440 0.720684170 C2 C 0.622016810 1.014614940 0.653919890 C3 C 0.745177160 1.219483070 0.623532130 C4 C 0.696604090 1.399696840 0.564559660 C5 C 0.846509790 1.575489270 0.548307310 C6 C 1.040336750 1.567942240 0.591282170 C7 C 1.091189140 1.387390730 0.650991660 C8 C 0.941219030 1.212631560 0.666288090 C9 C 1.135326730 0.950412900 0.775969110 C10 C 1.187047690 1.166412930 0.835327460 C11 C 1.377057430 1.290136060 0.847219590 C12 C 1.423824460 1.488756940 0.902017620 C13 C 1.279893350 1.565585040 0.945197540 C14 C 1.089505840 1.442501430 0.933591250 C15 C 1.043372410 1.243993720 0.879030120 N1 N 0.954267080 1.013549940 0.722214150 O1 O 0.733199760 0.707694030 0.762527380 O2 O 0.447193210 0.950714390 0.635108290 H1 H 0.544579790 1.401208470 0.532438840 H2 H 0.813022530 1.718509140 0.502643920 H3 H 1.155296810 1.706607480 0.578410460 H4 H 1.241275920 1.387912240 0.684311650 H5 H 1.262319340 0.918850340 0.745992370 H6 H 1.103205430 0.758159970 0.801334940 H7 H 1.489518760 1.230566090 0.813557600 H8 H 1.572076200 1.583540460 0.910724220 H9 H 1.315564240 1.720392650 0.987727850 H10 H 0.977161630 1.500963000 0.967282610 H11 H 0.895815540 1.147081420 0.870367760 #END data_NPL2016_0K_MNPHOL02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.3736 _cell_length_b 6.7052 _cell_length_c 8.2382 _cell_angle_alpha 90.0 _cell_angle_beta 97.8848 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140475040 0.876869630 0.874787430 C2 C 0.183837890 0.912599780 0.727192190 C3 C 0.119435360 0.841199680 0.584015150 C4 C 0.014161190 0.735049290 0.580933740 C5 C -0.027311710 0.700341400 0.729391930 C6 C 0.034893340 0.770471510 0.875628330 N1 N 0.165628300 0.879686140 0.427269150 O1 O 0.205055710 0.949423720 1.013595520 O2 O 0.107478960 0.816820290 0.301811450 O3 O 0.258846500 0.971841270 0.432932840 H1 H 0.171302580 0.900918330 1.107072950 H2 H 0.265474540 0.993925180 0.724382080 H3 H -0.032184120 0.682861820 0.465642600 H4 H -0.109000470 0.618065690 0.731660440 H5 H 0.001298270 0.742954150 0.990701310 #END data_NPL2016_0K_MNPHOL03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 11.3864 _cell_length_b 6.633 _cell_length_c 8.1999 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632833190 0.159006570 0.892238580 C2 C 0.568371250 0.084973080 0.762028800 C3 C 0.608779590 0.123399870 0.604570040 C4 C 0.711673780 0.234664580 0.581422140 C5 C 0.774070730 0.307192710 0.715171690 C6 C 0.735383900 0.270250030 0.873092250 N1 N 0.589578780 0.118106350 1.059463560 O1 O 0.645534720 0.189147720 1.173066850 O2 O 0.500825960 0.015867130 1.073596550 O3 O 0.544106960 0.048548870 0.478762130 H1 H 0.488972590 -0.000500050 0.782126440 H2 H 0.742989430 0.264197830 0.458699820 H3 H 0.853665460 0.393214860 0.695615590 H4 H 0.781826570 0.324568280 0.979099020 H5 H 0.576901110 0.096193630 0.377609570 #END data_NPL2016_0K_MORVAR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.6607 _cell_length_b 12.4046 _cell_length_c 10.8853 _cell_angle_alpha 90.0 _cell_angle_beta 93.6717 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.024123670 0.444836220 0.126073970 O2 O -0.539896320 0.508842410 0.243273330 N1 N -0.321041740 0.589564980 0.097092640 C1 C -0.176863290 0.425367950 0.195705820 C2 C -0.367957870 0.512875530 0.181718730 C3 C -0.448923720 0.683985280 0.065603650 C4 C -0.655794210 0.713579430 0.120966350 C5 C -0.770380540 0.808817040 0.084996910 C6 C -0.683296070 0.874999430 -0.004982840 C7 C -0.477534870 0.845084190 -0.059914560 C8 C -0.361016820 0.750343530 -0.025048030 H1 H 0.150238910 0.471808140 0.180892990 H2 H -0.258242180 0.349701190 0.163638830 H3 H -0.129571160 0.416823460 0.294156920 H4 H -0.170154740 0.577518290 0.053930790 H5 H -0.723522030 0.661946030 0.190264730 H6 H -0.930526550 0.831164390 0.128254610 H7 H -0.774463080 0.948856880 -0.032127660 H8 H -0.407262560 0.895514640 -0.130243200 H9 H -0.200951050 0.727157360 -0.068134300 #END data_NPL2016_0K_MORVAR01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 14.492 _cell_length_b 5.6748 _cell_length_c 19.1584 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.572117860 0.478571110 0.566298040 O2 O 0.671998440 -0.098612130 0.543555300 N1 N 0.601760000 0.158112700 0.466770920 C1 C 0.613921710 0.264114760 0.588858040 C2 C 0.632398180 0.085348650 0.530488930 C3 C 0.611476570 0.047247790 0.401451200 C4 C 0.572485480 0.159973140 0.343489760 C5 C 0.579943340 0.060851150 0.277464640 C6 C 0.626315470 -0.151969410 0.268292830 C7 C 0.664862780 -0.263773350 0.326029850 C8 C 0.657925190 -0.166938570 0.392568630 H1 H 0.620509150 0.589229950 0.556005230 H2 H 0.566720580 0.180955440 0.625844050 H3 H 0.679386830 0.293126100 0.615921310 H4 H 0.567015430 0.312756240 0.467360560 H5 H 0.536175760 0.325583570 0.350502160 H6 H 0.549343260 0.150218910 0.233151130 H7 H 0.632153340 -0.229575890 0.216823620 H8 H 0.700930760 -0.429683140 0.319560340 H9 H 0.687284040 -0.253900810 0.437429930 #END data_NPL2016_0K_MPTRZS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.32 _cell_length_b 11.2667 _cell_length_c 9.2028 _cell_angle_alpha 90.0 _cell_angle_beta 107.7115 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.255880080 1.232832930 0.983379710 N1 N -0.130612820 1.081438830 0.927474100 N2 N -0.077081180 1.066149310 1.075457410 N3 N 0.061764810 1.113765780 1.111575550 C1 C 0.097425320 1.162165580 0.985531410 C2 C -0.034173640 1.136549420 0.866253890 C3 C -0.283060820 1.040648370 0.848849390 C4 C 0.144434150 1.124108540 1.269148780 C5 C 0.298142220 1.099507670 1.317821530 C6 C 0.376738070 1.108769760 1.472284920 C7 C 0.302633630 1.141512140 1.576686800 C8 C 0.148642940 1.165213610 1.526522040 C9 C 0.068862150 1.157031010 1.372340190 H1 H -0.061133420 1.156651650 0.746828780 H2 H -0.288787380 0.944701470 0.860592940 H3 H -0.361426880 1.083538410 0.899057420 H4 H -0.309926550 1.064473400 0.729052390 H5 H 0.354354000 1.074990020 1.235538580 H6 H 0.496439100 1.090214990 1.510873920 H7 H 0.364689420 1.148706330 1.696806550 H8 H 0.090497290 1.190855420 1.607227490 H9 H -0.050608050 1.175440990 1.331251750 #END data_NPL2016_0K_MPTRZS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 18.8786 _cell_length_b 6.7001 _cell_length_c 7.6868 _cell_angle_alpha 90.0 _cell_angle_beta 103.344 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.444211560 0.889012040 0.755023910 N1 N 0.424473980 0.600822100 0.308335930 N2 N 0.374869660 0.503232930 0.368862810 N3 N 0.376269970 0.591802360 0.526462890 C1 C 0.427255550 0.747245380 0.569393160 C2 C 0.457555510 0.747044270 0.418651720 C3 C 0.434705040 0.551879350 0.130779470 C4 C 0.329289520 0.518463700 0.633255530 C5 C 0.276630040 0.644350760 0.673060250 C6 C 0.230113750 0.570942060 0.774203360 C7 C 0.236127700 0.373677050 0.833384050 C8 C 0.288877600 0.249015510 0.791679840 C9 C 0.335960900 0.321416750 0.691350630 H1 H 0.499290670 0.840867580 0.388435770 H2 H 0.471859310 0.660497100 0.095604850 H3 H 0.382266210 0.558709960 0.035361550 H4 H 0.457396610 0.402228030 0.131891840 H5 H 0.273338470 0.797426680 0.627408200 H6 H 0.189168910 0.668010990 0.806891030 H7 H 0.199758430 0.317277030 0.912268410 H8 H 0.293674680 0.095734380 0.837740680 H9 H 0.377508170 0.227430560 0.657858330 #END data_NPL2016_0K_MTPETA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.979 _cell_length_b 7.9272 _cell_length_c 13.4345 _cell_angle_alpha 103.9954 _cell_angle_beta 91.3803 _cell_angle_gamma 97.9173 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.246332620 0.128532860 0.477069470 S2 S 0.754308690 -0.128269430 0.521620230 C1 C 0.472084410 0.078802590 0.520465180 C2 C 0.166020380 0.261221340 0.595411690 C3 C 0.589220680 0.217893520 0.601470560 C4 C 0.654097080 0.382771460 0.583958800 C5 C 0.762422660 0.513830960 0.660226320 C6 C 0.805197070 0.482871950 0.755599080 C7 C 0.739102450 0.320065460 0.774104370 C8 C 0.631335960 0.188485610 0.697566160 C9 C 0.528721480 -0.077979000 0.478464680 C10 C 0.835432030 -0.256442010 0.402081890 C11 C 0.410673200 -0.217933730 0.398302160 C12 C 0.346966770 -0.382366110 0.416711910 C13 C 0.237637840 -0.514190170 0.341281450 C14 C 0.192627160 -0.484498270 0.245841860 C15 C 0.257482790 -0.322141230 0.226436720 C16 C 0.366263640 -0.189779810 0.302141850 H1 H 0.034588950 0.305744150 0.572457920 H2 H 0.273739790 0.375061960 0.629215670 H3 H 0.132816290 0.182695460 0.650768650 H4 H 0.619541770 0.406455510 0.509919620 H5 H 0.813611890 0.640348260 0.645358830 H6 H 0.889170180 0.585331650 0.815108820 H7 H 0.771039300 0.295301470 0.848187730 H8 H 0.578446600 0.062188370 0.712161830 H9 H 0.971313820 -0.295587920 0.423468740 H10 H 0.731385040 -0.373359150 0.368808230 H11 H 0.861509040 -0.176528890 0.346865260 H12 H 0.383303470 -0.405113860 0.490771710 H13 H 0.187420410 -0.640356330 0.356851050 H14 H 0.107907180 -0.587590400 0.186980420 H15 H 0.223839180 -0.298345830 0.152294530 H16 H 0.418172900 -0.063837780 0.286818060 S3 S 0.045465140 0.268984280 0.976831930 S4 S -0.047099700 -0.268584900 1.023313980 C17 C 0.045495030 0.038540650 0.965598770 C18 C 0.270024800 0.332126590 0.919035400 C19 C 0.154148730 -0.056878550 0.882051480 C20 C 0.100822550 -0.069569730 0.779078200 C21 C 0.204444110 -0.156983880 0.700769340 C22 C 0.364497760 -0.230984420 0.724279200 C23 C 0.419982200 -0.217074670 0.826488450 C24 C 0.315821530 -0.130018850 0.904951190 C25 C -0.051047290 -0.039488890 1.032349670 C26 C -0.276357190 -0.333790190 1.076390100 C27 C -0.158252030 0.056573760 1.116372550 C28 C -0.103838210 0.069082700 1.219193180 C29 C -0.205846060 0.157539550 1.297904610 C30 C -0.365310900 0.232838120 1.274994170 C31 C -0.421838220 0.219169740 1.172955750 C32 C -0.319303250 0.131060220 1.094076410 H17 H 0.271840840 0.470729520 0.921104450 H18 H 0.271684460 0.257949520 0.839622990 H19 H 0.396276530 0.316689620 0.963429670 H20 H -0.023458180 -0.011511830 0.761254460 H21 H 0.160485150 -0.167494810 0.621302120 H22 H 0.445515120 -0.298750580 0.663195150 H23 H 0.544681760 -0.273672270 0.845337990 H24 H 0.359712790 -0.117893200 0.984569910 H25 H -0.276840120 -0.471379760 1.076496910 H26 H -0.285068050 -0.257465940 1.154770730 H27 H -0.399414990 -0.322154010 1.028332720 H28 H 0.019868020 0.009910590 1.236546920 H29 H -0.161079650 0.167865530 1.377238960 H30 H -0.445070640 0.301391050 1.336410950 H31 H -0.546113600 0.276727040 1.154562750 H32 H -0.363946250 0.119180770 1.014587720 #END data_NPL2016_0K_MTPETA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.03 _cell_length_b 8.6371 _cell_length_c 15.8973 _cell_angle_alpha 90.0 _cell_angle_beta 89.8899 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.035466300 0.246145950 0.483340830 S2 S -0.012640910 0.754010920 0.515409120 C1 C 0.049368140 0.440059530 0.523770090 C2 C 0.124676800 0.457940700 0.613319860 C3 C 0.344758590 0.547211750 0.636203220 C4 C 0.411606040 0.566233460 0.720537900 C5 C 0.259039190 0.496386850 0.783011250 C6 C 0.039105710 0.407107290 0.760764760 C7 C -0.027092270 0.387587940 0.676596190 C8 C 0.286790650 0.147608360 0.546691760 C9 C -0.023760330 0.560299800 0.474553710 C10 C -0.111604120 0.542032150 0.386208760 C11 C -0.333192600 0.451305130 0.366674320 C12 C -0.412787620 0.432236370 0.283472950 C13 C -0.271401420 0.503225110 0.218778660 C14 C -0.049825940 0.593757030 0.237651940 C15 C 0.029019820 0.613362560 0.320708280 C16 C -0.269531920 0.851526370 0.453855760 H1 H 0.464479630 0.600802390 0.587545740 H2 H 0.582885760 0.635741380 0.737313840 H3 H 0.310767130 0.511284290 0.848661460 H4 H -0.081285220 0.352999830 0.809152040 H5 H -0.198150730 0.318588200 0.659018760 H6 H 0.481223080 0.201110260 0.538420430 H7 H 0.293012020 0.029585370 0.522361830 H8 H 0.233426780 0.145334020 0.613029320 H9 H -0.444280920 0.396836390 0.417052360 H10 H -0.585248550 0.361750240 0.269303350 H11 H -0.333079390 0.488201640 0.154009270 H12 H 0.061947970 0.648701580 0.187509050 H13 H 0.201477360 0.683272060 0.335692200 H14 H -0.462690000 0.797180140 0.463410440 H15 H -0.275541450 0.969378740 0.478438380 H16 H -0.220851050 0.854472350 0.387178330 #END data_NPL2016_0K_MUYROO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.7705 _cell_length_b 21.3306 _cell_length_c 13.9723 _cell_angle_alpha 90.0 _cell_angle_beta 95.2711 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.292852700 0.168882480 0.626653130 F2 F 0.588065170 0.278558120 0.687009950 O1 O -0.427297730 -0.067344050 0.590040960 O2 O -0.238377600 0.031883160 0.584470110 N1 N 0.203556140 0.012605650 0.876045490 N2 N 0.093608190 0.080770150 0.746508880 C1 C 0.258293410 0.134501080 0.786981540 C2 C -0.256115590 -0.016683220 0.629644370 C3 C -0.105802590 -0.026947450 0.729218370 C4 C 0.178196040 -0.044113990 0.914168510 C5 C -0.128290250 -0.085667850 0.772278190 C6 C 0.317373360 0.148005900 0.885355380 C7 C 0.352623990 0.180157410 0.721857440 C8 C 0.015226580 -0.095163250 0.866069350 C9 C 0.470599770 0.204761620 0.915615010 C10 C 0.067787920 0.022328470 0.785137950 C11 C 0.564924950 0.249706410 0.850281100 C12 C 0.502704250 0.236644670 0.753115620 H1 H -0.523467870 -0.055841980 0.525873530 H2 H 0.007676530 0.083347070 0.675397080 H3 H 0.295167530 -0.049008090 0.987819360 H4 H -0.259034670 -0.123322340 0.730939440 H5 H 0.248606770 0.113240410 0.936349950 H6 H 0.001655050 -0.140240500 0.900979650 H7 H 0.516035580 0.214243550 0.991895010 H8 H 0.683540440 0.294130190 0.872706210 #END data_NPL2016_0K_MUYROO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.4334 _cell_length_b 9.7561 _cell_length_c 13.3784 _cell_angle_alpha 105.6395 _cell_angle_beta 90.6366 _cell_angle_gamma 97.5963 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.297812240 0.970984540 0.231254810 F2 F 0.683132230 0.918479830 0.368908950 O1 O -0.216731040 1.077835720 0.080856980 O2 O -0.482897390 1.197946520 -0.001218460 N1 N 0.183780770 1.233408990 0.235589440 N2 N 0.244386420 1.482401500 0.264479810 C1 C 0.391329540 1.222199450 0.311284990 C2 C 0.745773260 1.306535390 0.460963790 C3 C 0.444693780 1.082105940 0.306590750 C4 C -0.114160660 1.334825260 0.128143220 C5 C 0.796304170 1.167058290 0.455748310 C6 C -0.267621130 1.192443500 0.069329830 C7 C 0.547022670 1.335296530 0.390423990 C8 C 0.171664560 1.597643780 0.240017890 C9 C -0.184409630 1.458705630 0.105391840 C10 C -0.040605620 1.592944090 0.161309390 C11 C 0.108458660 1.351727680 0.210611980 C12 C 0.642500340 1.055401910 0.377583420 H1 H -0.575238380 1.100123660 -0.033634440 H2 H 0.076798680 1.138548520 0.188893630 H3 H 0.863948600 1.395333590 0.521477190 H4 H 0.950015410 1.143164100 0.510120800 H5 H 0.510882380 1.443525640 0.394429360 H6 H 0.290542440 1.700110900 0.286376680 H7 H -0.352534840 1.447556940 0.043495000 H8 H -0.090777430 1.690501240 0.145015070 #END data_NPL2016_0K_MUYROO02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0064 _cell_length_b 7.93 _cell_length_c 10.8206 _cell_angle_alpha 102.6938 _cell_angle_beta 107.5768 _cell_angle_gamma 96.2227 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.890722830 0.540257980 0.843799160 F2 F 1.099801880 0.798544540 1.068110020 N1 N 1.263750320 0.370832320 0.535258190 N2 N 1.061568490 0.383066560 0.671835040 C1 C 1.089785130 0.312200440 0.553194470 C2 C 0.935869420 0.176048910 0.451199730 C3 C 0.972408670 0.106614060 0.332123710 C4 C 1.152730320 0.168734360 0.314895690 C5 C 1.292269300 0.301412730 0.420177160 C6 C 1.187002230 0.517708170 0.782986990 C7 C 1.091816770 0.596470570 0.871480600 C8 C 1.199857660 0.728791260 0.986962400 C9 C 1.406236370 0.789046690 1.018014060 C10 C 1.502038370 0.712383100 0.930445510 C11 C 1.395962450 0.578532480 0.814435820 C12 C 0.743760280 0.112131680 0.469206410 O1 O 0.698236340 0.162476550 0.569431810 O2 O 0.615967780 -0.014738390 0.361913800 H1 H 0.857387620 0.003959500 0.254142340 H2 H 1.184682980 0.116881450 0.223621560 H3 H 1.435819710 0.355172530 0.411762940 H4 H 0.922377260 0.337219230 0.675361030 H5 H 1.486868120 0.893000050 1.108700550 H6 H 1.663340580 0.757728100 0.953021320 H7 H 1.470668700 0.521488260 0.746401140 H8 H 0.503306900 -0.060657160 0.386635360 #END data_NPL2016_0K_NAVGAT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.3453 _cell_length_b 33.5337 _cell_length_c 6.3701 _cell_angle_alpha 90.0 _cell_angle_beta 116.7034 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.299914030 0.111335220 0.445272180 O2 O 0.155315070 0.030160990 0.328269630 O3 O -0.014727450 0.092814090 0.516069710 O4 O 0.371947430 0.040002620 1.059004890 O5 O 0.266579550 0.137357420 0.765794600 O6 O 0.741752360 0.062237420 0.980854810 C1 C 0.443463840 0.078446230 0.580446230 C2 C 0.280429890 0.043558180 0.562683470 C3 C 0.110356920 0.058957070 0.655869360 C4 C 0.241674680 0.072631650 0.912002400 C5 C 0.409685740 0.106449700 0.921658700 C6 C 0.589108220 0.092362840 0.836155270 C7 C 0.142671380 0.124278370 0.530098160 C8 C -0.003291750 0.158442490 0.382822080 C9 C 0.035860650 0.174349060 0.201632460 C10 C -0.101734870 0.206071050 0.069569660 C11 C -0.277513050 0.221894650 0.118637690 C12 C -0.316049500 0.205932880 0.300577290 C13 C -0.179191090 0.174278490 0.432541520 H1 H 0.556456770 0.070566380 0.499237270 H2 H 0.383183350 0.018492830 0.667472150 H3 H -0.023211210 0.036581930 0.632167560 H4 H 0.114680130 0.084536680 0.967925470 H5 H 0.497701910 0.119464860 1.096811910 H6 H 0.696660580 0.117816630 0.836976430 H7 H 0.173036070 0.161832730 0.165322730 H8 H -0.071155230 0.218396520 -0.071643090 H9 H -0.384269900 0.246581350 0.015699010 H10 H -0.452700780 0.218180410 0.339420620 H11 H -0.207715520 0.161619960 0.573957620 H12 H 0.033172340 0.049467500 0.245421790 H13 H 0.300476990 0.032360200 1.157492320 H14 H 0.654174510 0.046351900 1.041426480 #END data_NPL2016_0K_NAVGAT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2698 _cell_length_b 6.3127 _cell_length_c 11.4844 _cell_angle_alpha 90.0 _cell_angle_beta 107.0931 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158577340 0.723290190 0.364707400 C2 C 0.086893270 0.659626390 0.410236840 C3 C 0.118149390 0.486666030 0.506468770 C4 C 0.145134610 0.290491720 0.449649620 C5 C 0.213642390 0.361447750 0.398273260 C6 C 0.186639160 0.536218560 0.301356980 C7 C 0.251058570 0.626254940 0.552166970 C8 C 0.320935750 0.700093750 0.656961840 C9 C 0.355629470 0.898740460 0.655872060 C10 C 0.420581910 0.961724640 0.753892830 C11 C 0.450839790 0.826558460 0.852545940 C12 C 0.416019720 0.627460790 0.853261160 C13 C 0.351209470 0.564195720 0.755646770 O1 O 0.225006700 0.789288860 0.467138010 O2 O 0.057414590 0.835492500 0.460650460 O3 O 0.186714610 0.566623500 0.600140720 O4 O 0.079487840 0.207809560 0.352380230 O5 O 0.276847480 0.447588870 0.498632730 O6 O 0.126794050 0.472206600 0.193946780 H1 H 0.142840870 0.860236810 0.304824680 H2 H 0.037228860 0.600516120 0.335087530 H3 H 0.072356890 0.447713690 0.551304380 H4 H 0.168884760 0.170878770 0.519840200 H5 H 0.239636060 0.226850010 0.363558520 H6 H 0.239904630 0.586357040 0.275683290 H7 H 0.331594130 1.002244040 0.578698030 H8 H 0.447489340 1.116576860 0.752971660 H9 H 0.501384050 0.875879990 0.928693940 H10 H 0.439430500 0.521722840 0.929905000 H11 H 0.323608510 0.410223440 0.755306950 H12 H 0.093851750 0.861653560 0.540778400 H13 H 0.057750230 0.086262080 0.382103880 H14 H 0.093958370 0.364985900 0.216569650 #END data_NPL2016_0K_NAXDIZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.0241 _cell_length_b 18.8011 _cell_length_c 11.9987 _cell_angle_alpha 90.0 _cell_angle_beta 93.6296 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.258776560 0.324052920 0.807016350 N1 N 0.195484430 0.373000580 0.970294640 N2 N 0.404125670 0.324807430 0.984366930 C1 C 0.114348860 0.371253570 0.865450260 C2 C 0.436672870 0.297105780 0.887070640 C3 C -0.099178480 0.411610770 0.807642180 C4 C -0.241047370 0.461247160 0.867785290 C5 C -0.445389780 0.500292700 0.813982700 C6 C -0.510128270 0.490377310 0.700258800 C7 C -0.369236890 0.441107490 0.640351580 C8 C -0.164208880 0.401742000 0.693529640 C9 C 0.630098870 0.244196300 0.856501920 C10 C 0.820510070 0.219719370 0.937993660 C11 C 1.007014390 0.169335800 0.910217070 C12 C 1.006086680 0.143041910 0.801465550 C13 C 0.817323240 0.167410820 0.720329950 C14 C 0.629597800 0.217844460 0.747379830 H1 H -0.554648050 0.538618270 0.860716910 H2 H -0.188267640 0.468291490 0.955948680 H3 H -0.669817060 0.520983410 0.658565760 H4 H -0.419055710 0.433299850 0.552016850 H5 H -0.054268700 0.363424020 0.647253930 H6 H 0.818592480 0.240713960 1.021926200 H7 H 1.153870570 0.150511130 0.973422980 H8 H 1.152149840 0.103727710 0.780122500 H9 H 0.816183400 0.147104440 0.635790320 H10 H 0.482642160 0.236903940 0.684550110 #END data_NPL2016_0K_NAXDIZ04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 23.745 _cell_length_b 23.811 _cell_length_c 12.7454 _cell_angle_alpha 90.0 _cell_angle_beta 109.7336 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.399898320 1.379585570 0.898525350 C1 C 0.393539800 1.420686130 0.820419660 C2 C 0.384684910 1.331886480 0.835471250 C3 C 0.385265440 1.278079860 0.889763560 C4 C 0.361742230 1.230787840 0.824125000 C5 C 0.361715100 1.179140270 0.874568920 C6 C 0.384877860 1.174137520 0.990346070 C7 C 0.408144220 1.221127710 1.055715960 C8 C 0.408380970 1.273034720 1.005933690 C9 C 0.406476040 1.478714210 0.855859490 C10 C 0.406265310 1.519542220 0.776513920 C11 C 0.418668690 1.575110650 0.808919400 C12 C 0.431477090 1.590476620 0.920185590 C13 C 0.431831470 1.549929240 0.999187980 C14 C 0.419433610 1.494163250 0.967507330 N1 N 0.376235850 1.400274530 0.720118960 N2 N 0.370492860 1.342681340 0.729881740 H1 H 0.343894520 1.235413990 0.734433100 H2 H 0.343481840 1.142663190 0.823600100 H3 H 0.384729860 1.133741330 1.029406090 H4 H 0.426168870 1.217356970 1.145656390 H5 H 0.426472170 1.309642390 1.056397710 H6 H 0.396300800 1.506902080 0.690572020 H7 H 0.418476300 1.606572370 0.747383320 H8 H 0.441181130 1.633906830 0.945149310 H9 H 0.441760180 1.561745680 1.085660690 H10 H 0.419597940 1.462539720 1.028605480 O2 O 0.231352560 1.211744700 0.900196300 C15 C 0.223910370 1.257579200 0.832197760 C16 C 0.209489890 1.168750340 0.826553930 C17 C 0.209514180 1.111879520 0.868067110 C18 C 0.186020750 1.068316490 0.791862560 C19 C 0.185617850 1.013781550 0.830005920 C20 C 0.208430010 1.002145430 0.943899580 C21 C 0.231733500 1.045398530 1.019749110 C22 C 0.232363000 1.100157840 0.982322570 C23 C 0.242844110 1.312585770 0.880812760 C24 C 0.238373220 1.358676860 0.810039940 C25 C 0.256351030 1.411480610 0.854958010 C26 C 0.278934450 1.418867540 0.970270050 C27 C 0.283479920 1.373096250 1.040720170 C28 C 0.265560320 1.320041340 0.996493320 N3 N 0.200023240 1.244026850 0.727861020 N4 N 0.190657230 1.186429990 0.724199880 H11 H 0.168468290 1.078076060 0.703809270 H12 H 0.167448680 0.980199470 0.770874460 H13 H 0.208005800 0.959504950 0.973328020 H14 H 0.249467440 1.036488360 1.108252620 H15 H 0.250433370 1.133872620 1.041013810 H16 H 0.220802710 1.352211110 0.720784890 H17 H 0.252836560 1.447018640 0.800016380 H18 H 0.292950830 1.460165990 1.004999260 H19 H 0.301008520 1.378706610 1.130309940 H20 H 0.269010780 1.284380780 1.050962930 O3 O 0.065571900 1.048231860 0.897312360 C29 C 0.081136130 1.093419660 0.967443080 C30 C 0.071626760 1.004083560 0.968921360 C31 C 0.058028750 0.947509000 0.924671990 C32 C 0.056827750 0.903623420 0.997165100 C33 C 0.043729860 0.849399180 0.956262740 C34 C 0.031645870 0.838421140 0.843255810 C35 C 0.032708680 0.882012140 0.771056650 C36 C 0.045790730 0.936464100 0.811264070 C37 C 0.080996310 1.149329640 0.921484850 C38 C 0.106060760 1.193960160 0.993884820 C39 C 0.106558900 1.247549640 0.951385990 C40 C 0.082396100 1.257133190 0.836870120 C41 C 0.057647190 1.212782710 0.764762240 C42 C 0.056909400 1.158965480 0.806569590 N5 N 0.095314120 1.078475880 1.071080090 N6 N 0.089120980 1.020536320 1.072036290 H21 H 0.066248560 0.912872980 1.084574910 H22 H 0.042805070 0.815569190 1.012510490 H23 H 0.021406080 0.796026800 0.811650660 H24 H 0.023356120 0.873600690 0.683251950 H25 H 0.046732070 0.970448290 0.755486670 H26 H 0.124698870 1.185784850 1.082482480 H27 H 0.125970340 1.281965290 1.007574940 H28 H 0.082931380 1.299029320 0.804022130 H29 H 0.038857680 1.220107260 0.675781210 H30 H 0.037674780 1.124395370 0.750851510 O4 O 0.399606910 1.119776990 0.398822800 C43 C 0.340905110 1.121578270 0.331823370 C44 C 0.428905750 1.109280920 0.325140630 C45 C 0.493716990 1.104108310 0.365721490 C46 C 0.523170880 1.092614170 0.289565630 C47 C 0.585010700 1.087476290 0.326831580 C48 C 0.617980630 1.093645140 0.439799760 C49 C 0.588775430 1.105023260 0.515602500 C50 C 0.526841610 1.110276240 0.479048870 C51 C 0.294846880 1.132611220 0.380710800 C52 C 0.235251300 1.137927570 0.310451510 C53 C 0.190706780 1.148583110 0.355618030 C54 C 0.205006130 1.154098440 0.470661570 C55 C 0.264218040 1.148898770 0.540590200 C56 C 0.309146280 1.138207050 0.496114070 N7 N 0.334932080 1.113114110 0.228009560 N8 N 0.391995340 1.105123480 0.223676650 H31 H 0.496914990 1.087922600 0.202240550 H32 H 0.607642270 1.078608320 0.267739850 H33 H 0.666261090 1.089577540 0.468548760 H34 H 0.614266000 1.109828590 0.603387530 H35 H 0.503993410 1.119115670 0.537702810 H36 H 0.224934630 1.133573900 0.221393010 H37 H 0.144685250 1.152673250 0.301074270 H38 H 0.170089820 1.162444300 0.505584780 H39 H 0.275454760 1.153169660 0.629968990 H40 H 0.355199860 1.134125650 0.550178720 O5 O 0.235568510 0.286891200 0.400855590 C57 C 0.179942160 0.293093630 0.322709310 C58 C 0.271516440 0.280386700 0.337498070 C59 C 0.335443070 0.271960750 0.391740600 C60 C 0.370866780 0.259759970 0.326187730 C61 C 0.431952630 0.251496030 0.376509680 C62 C 0.458221410 0.255182640 0.492084720 C63 C 0.423059000 0.267189670 0.557372680 C64 C 0.361827550 0.275554490 0.507708370 C65 C 0.128511770 0.301702020 0.358315380 C66 C 0.072815080 0.313754680 0.278038990 C67 C 0.023272910 0.322249190 0.310558670 C68 C 0.028705790 0.318960040 0.422844230 C69 C 0.084052420 0.307098950 0.502752760 C70 C 0.133927860 0.298499940 0.470969410 N9 N 0.181690160 0.290685650 0.222116490 N10 N 0.241073710 0.282423300 0.231705540 H41 H 0.349761720 0.257015440 0.236657100 H42 H 0.459215850 0.242064310 0.325611170 H43 H 0.505935200 0.248675510 0.531050220 H44 H 0.443348450 0.270071910 0.647154750 H45 H 0.334349730 0.284943760 0.558109720 H46 H 0.069390640 0.316212350 0.191304090 H47 H -0.019718840 0.331563000 0.248298820 H48 H -0.010085000 0.325661410 0.447886410 H49 H 0.088402390 0.304518810 0.590020400 H50 H 0.177000100 0.289227310 0.532786820 O6 O 0.062495360 0.454907470 0.384234190 C71 C 0.028283250 0.459849990 0.451177730 C72 C 0.119381640 0.451775450 0.459120590 C73 C 0.169444760 0.444720630 0.418916720 C74 C 0.224820520 0.427159040 0.493496600 C75 C 0.272892100 0.419680370 0.456206760 C76 C 0.266194450 0.429290270 0.344678370 C77 C 0.211083680 0.446469270 0.270300020 C78 C 0.162708770 0.454121230 0.306916230 C79 C -0.036332280 0.464714120 0.401003400 C80 C -0.070594980 0.473708250 0.470007300 C81 C -0.132320960 0.478497170 0.423533170 C82 C -0.160400060 0.474469920 0.308403580 C83 C -0.126405910 0.465591180 0.239700230 C84 C -0.064546380 0.460722220 0.285493030 N11 N 0.060803730 0.459578770 0.555999410 N12 N 0.119909260 0.454329240 0.561149380 H51 H 0.229206070 0.419736530 0.579678860 H52 H 0.315652830 0.406087590 0.514069330 H53 H 0.303804210 0.423305340 0.315861810 H54 H 0.205761880 0.453945550 0.183618120 H55 H 0.119809090 0.467488870 0.249445860 H56 H -0.048101080 0.476765510 0.559140220 H57 H -0.158680300 0.485456370 0.477101320 H58 H -0.208608600 0.478257780 0.272451050 H59 H -0.148097810 0.462424720 0.150259480 H60 H -0.037976360 0.453737610 0.232425390 #END data_NPL2016_0K_NAXFUO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.6664 _cell_length_b 16.0835 _cell_length_c 19.0059 _cell_angle_alpha 90.0 _cell_angle_beta 93.4573 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.041178960 0.272011710 0.052753100 C1 C 0.090398260 0.195609090 0.020165730 C2 C -0.107039480 0.155654310 0.001656520 C3 C -0.256351550 0.204396280 0.020307160 C4 C -0.176153610 0.283429450 0.053042950 C5 C 0.179813780 0.331973410 0.076686790 C6 C 0.185985690 0.474194280 0.123990280 C7 C 0.014734500 0.532751380 0.140252880 C8 C 0.311720510 0.451953400 0.191265050 C9 C 0.313070030 0.510534240 0.067223350 O1 O 0.255450500 0.169838300 0.010082560 O2 O 0.359200130 0.323784790 0.078960020 O3 O 0.077569320 0.399968760 0.096145450 H1 H -0.116089460 0.095387800 -0.023337100 H2 H -0.415726950 0.191784980 0.013667630 H3 H -0.224894980 0.338298460 0.022563310 H4 H -0.223300740 0.292190960 0.106701830 H5 H -0.081300150 0.504192660 0.178038140 H6 H -0.077134710 0.547309200 0.092313810 H7 H 0.075399930 0.590690100 0.162656610 H8 H 0.378704440 0.508520860 0.214235630 H9 H 0.431349570 0.408724800 0.180258790 H10 H 0.216787240 0.424037670 0.229788240 H11 H 0.377229500 0.569794880 0.085513240 H12 H 0.219666940 0.521977820 0.018964290 H13 H 0.434744940 0.468609650 0.055472400 N2 N 0.703401050 0.093298670 0.172818740 C10 C 0.784875880 0.029989900 0.130695010 C11 C 0.606801020 -0.008844260 0.092860640 C12 C 0.438911450 0.028997110 0.110031920 C13 C 0.485143820 0.098356950 0.161199190 C14 C 0.814509040 0.143960700 0.220105130 C15 C 0.760684320 0.258447270 0.302496840 C16 C 0.567253420 0.293730900 0.329516630 C17 C 0.891776050 0.221032540 0.363301550 C18 C 0.872805340 0.323501100 0.261494080 O4 O 0.959050670 0.012012600 0.127358320 O5 O 0.994535060 0.144105730 0.228567030 O6 O 0.685103180 0.192373880 0.253844480 H14 H 0.623208220 -0.060385570 0.057279060 H15 H 0.286841500 0.014375660 0.090991680 H16 H 0.438867460 0.158983200 0.139647360 H17 H 0.411029810 0.090100090 0.210511860 H18 H 0.488634430 0.246302010 0.358377060 H19 H 0.467563940 0.315726200 0.285741350 H20 H 0.602159840 0.345876730 0.364974500 H21 H 1.034493800 0.198981400 0.345643360 H22 H 0.813523850 0.169238610 0.386801440 H23 H 0.920593750 0.268415780 0.403891430 H24 H 0.925154190 0.373273550 0.297178420 H25 H 0.773905390 0.350466750 0.219591890 H26 H 1.003063380 0.296026420 0.238511490 #END data_NPL2016_0K_NAXFUO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.6549 _cell_length_b 17.5945 _cell_length_c 9.0097 _cell_angle_alpha 90.0 _cell_angle_beta 102.129 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.724077190 0.479673660 0.692644550 C1 C 0.661581640 0.408274570 0.623890360 C2 C 0.854360370 0.373390310 0.596901390 C3 C 1.013711410 0.419017140 0.647454690 C4 C 0.946557690 0.489553030 0.716869660 C5 C 0.595236530 0.530571090 0.745941810 C6 C 0.615845460 0.650134310 0.888696300 C7 C 0.800257960 0.700468330 0.953382900 C8 C 0.509371430 0.622252320 1.012969360 C9 C 0.468691980 0.691548220 0.760945770 O1 O 0.490520690 0.382521800 0.594897630 O2 O 0.411287410 0.525696510 0.723476800 O3 O 0.712746130 0.585168660 0.827008920 H1 H 0.853086240 0.318611810 0.542733110 H2 H 1.172612650 0.408992920 0.642812540 H3 H 1.016386880 0.494239900 0.837799520 H4 H 0.985400500 0.541366280 0.661844760 H5 H 0.749059000 0.752312090 1.000860440 H6 H 0.880446440 0.716421520 0.864018130 H7 H 0.908058040 0.670750690 1.042629860 H8 H 0.618954850 0.592774840 1.101598410 H9 H 0.383301250 0.583963040 0.966580990 H10 H 0.448049990 0.670880520 1.064604070 H11 H 0.428752750 0.746701470 0.802454910 H12 H 0.329299760 0.658935740 0.719991530 H13 H 0.544249710 0.701905790 0.666214650 #END data_NPL2016_0K_NAYNUX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.8402 _cell_length_b 8.3246 _cell_length_c 11.1261 _cell_angle_alpha 103.6985 _cell_angle_beta 98.7071 _cell_angle_gamma 117.609 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365140740 0.335676170 0.335474150 C2 C 0.639116530 0.348164950 0.281577460 C3 C 0.486039150 0.038156990 0.313731630 C4 C 0.264289130 0.132952700 0.355439840 C5 C 0.308106460 -0.051684590 0.184991630 C6 C 0.462636250 0.261370990 0.152930470 O1 O 0.579219880 0.433301090 0.380169640 O2 O 0.413016410 0.099782650 0.413980570 O3 O 0.998069700 0.395141550 0.386349930 O4 O 0.853901320 0.142727610 0.442909820 O5 O -0.105295050 -0.171125020 0.308318460 O6 O -0.056512320 -0.350024120 0.157160890 O7 O 0.265564810 0.067222390 -0.095034930 O8 O 0.134438190 -0.211353090 -0.068134810 O9 O 0.289781880 0.575133410 0.249504780 O10 O 0.370245670 0.500194180 0.074955090 N1 N 0.662727330 0.194385560 0.303207140 N2 N 0.153391750 -0.025692290 0.230810840 N3 N 0.375204660 0.054552090 0.099073110 N4 N 0.318656830 0.310682040 0.197776220 N5 N 0.853380480 0.250606020 0.386486930 N6 N -0.015430950 -0.197454950 0.233625940 N7 N 0.245564130 -0.037298050 -0.032085950 N8 N 0.329976280 0.478259890 0.172868710 H1 H 0.317686660 0.427448580 0.387169080 H2 H 0.781892270 0.459604200 0.279068360 H3 H 0.521276620 -0.066188160 0.333346790 H4 H 0.166504860 0.126141990 0.415681200 H5 H 0.248421670 -0.203887300 0.134776870 H6 H 0.509314590 0.325233930 0.080800070 #END data_NPL2016_0K_NAYNUX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 11.2405 _cell_length_b 11.2405 _cell_length_c 8.0621 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.533407980 0.493981850 0.262269420 C2 C 0.575249100 0.673144550 0.092389300 C3 C 0.796249580 0.680902610 0.082344060 C4 C 0.676952750 0.498703310 0.255757790 C5 C 0.825993420 0.734421240 0.265925170 C6 C 0.604753470 0.726855930 0.276136400 O1 O 0.497363720 0.527023180 0.107709340 O2 O 0.738034920 0.535781780 0.096418640 O3 O 0.582107050 0.675004880 -0.232037870 O4 O 0.793556720 0.718824410 -0.243629530 O5 O 0.983958680 0.685968840 0.476177360 O6 O 0.844890600 0.465349360 0.461550170 O7 O 0.710599500 0.910758890 0.513218730 O8 O 0.914831680 0.936471050 0.486339310 O9 O 0.354393200 0.447701560 0.512450120 O10 O 0.398138490 0.659058050 0.494298800 N1 N 0.702753450 0.717101330 0.004600060 N2 N 0.774159750 0.607797080 0.364389400 N3 N 0.751796280 0.805807650 0.301980700 N4 N 0.541793400 0.599817390 0.373996070 N5 N 0.691270720 0.701134250 -0.171639850 N6 N 0.877683980 0.584301990 0.437076900 N7 N 0.795651160 0.890261620 0.447463940 N8 N 0.420046810 0.565869990 0.465515940 H1 H 0.452679590 0.393251520 0.300889330 H2 H 0.513667570 0.706262440 0.024842480 H3 H 0.888352240 0.720424970 0.007542110 H4 H 0.665665300 0.400449790 0.290325200 H5 H 0.934255140 0.801870620 0.290949730 H6 H 0.558767820 0.788625480 0.307759400 #END data_NPL2016_0K_NBZOAC02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5655 _cell_length_b 5.2772 _cell_length_c 23.8799 _cell_angle_alpha 90.0 _cell_angle_beta 98.2229 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.381129870 0.309456480 0.302560650 O2 O 0.715560310 0.330665020 0.265867010 O3 O 0.785437420 1.286915250 0.485977740 O4 O 1.115449150 1.313993510 0.441949260 N1 N 0.580420550 0.400150980 0.298951880 C1 C 0.663885620 0.612545950 0.337416820 C2 C 0.536108940 0.666785400 0.381898030 C3 C 0.616508080 0.864401090 0.418078370 C4 C 0.821256310 1.004340660 0.409410330 C5 C 0.947499050 0.945309840 0.364527390 C6 C 0.868855280 0.747452580 0.328136260 C7 C 0.899420440 1.213753560 0.449819170 H1 H 0.377961390 0.555615570 0.387242570 H2 H 0.522787290 0.913665570 0.453254350 H3 H 1.106248770 1.054072080 0.358402110 H4 H 0.962693410 0.695723480 0.293214310 H5 H 1.150758180 1.452289630 0.468466360 #END data_NPL2016_0K_NBZOAC05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,-z 3 +x,1/2+y,1/2+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,-y,+z 7 -x,1/2-y,1/2-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1565 _cell_length_b 5.1567 _cell_length_c 20.5245 _cell_angle_alpha 90.0 _cell_angle_beta 97.0239 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.541153910 0.235375290 0.049441640 O2 O 0.375100520 0.165250670 0.013636680 O3 O 0.383087800 1.177661440 0.256131070 O4 O 0.233707540 1.181427060 0.197908120 N1 N 0.320660450 1.097963040 0.211632330 C1 C 0.414830320 0.498153350 0.091865320 C2 C 0.488141820 0.646560880 0.130377390 C3 C 0.457741210 0.841907720 0.170227680 C4 C 0.353560830 0.886051690 0.170355910 C5 C 0.279207730 0.743407730 0.132009190 C6 C 0.310439960 0.546576060 0.092785690 C7 C 0.452237470 0.290115250 0.050358990 H1 H 0.404602010 0.024894010 -0.009094200 H2 H 0.568374590 0.605655010 0.128445310 H3 H 0.512386700 0.958583390 0.201038990 H4 H 0.199256530 0.788475340 0.133245160 H5 H 0.254461810 0.430744070 0.062744020 #END data_NPL2016_0K_NDOCLH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1367 _cell_length_b 10.2876 _cell_length_c 13.1321 _cell_angle_alpha 90.0 _cell_angle_beta 110.734 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.207174660 0.996255220 0.120547740 C1 C 0.259004180 1.073385160 0.029676170 C2 C 0.368757840 1.106639160 0.064659280 C3 C 0.409532350 1.164170320 -0.008683910 C4 C 0.340614540 1.190530170 -0.114539070 C5 C 0.229541330 1.162552650 -0.148322740 C6 C 0.189583610 1.100213130 -0.075401940 C7 C 0.156868740 1.189757670 -0.262450530 C8 C 0.279970060 1.115897430 -0.345045620 C9 C 0.380614570 1.156234080 -0.269180450 C10 C 0.478760610 1.114870140 -0.275112780 C11 C 0.282933870 1.031242030 -0.427795230 C12 C 0.380878090 0.988281780 -0.433729110 C13 C 0.034637940 1.326311440 -0.198065780 C14 C -0.079719520 1.304961810 -0.197172320 C15 C -0.139446450 1.233646620 -0.382916990 C16 C -0.025192750 1.250823140 -0.385708370 C17 C 0.479384570 1.030450950 -0.357756960 C18 C -0.270609620 1.315124070 -0.308417910 N1 N 0.179917810 1.162713620 -0.347710630 N2 N 0.054898060 1.237362800 -0.275828570 N3 N -0.159428940 1.323635120 -0.306226900 O1 O 0.383135800 1.244452510 -0.187010710 H1 H 0.421435070 1.085849840 0.147276980 H2 H 0.494879810 1.188751660 0.014796590 H3 H 0.104536420 1.073684830 -0.101286200 H4 H 0.553551880 1.150393320 -0.214976090 H5 H 0.555990130 0.998391340 -0.362807110 H6 H 0.380435470 0.922684440 -0.498451240 H7 H 0.205815580 1.001329960 -0.487461350 H8 H -0.017703250 1.346732040 -0.419086350 H9 H -0.007862060 1.177867330 -0.437221000 H10 H -0.149751420 1.131506840 -0.361819030 H11 H -0.198949100 1.252338940 -0.464145250 H12 H -0.095637930 1.375415840 -0.142288720 H13 H -0.085114130 1.206514220 -0.165330550 H14 H 0.094816010 1.312008340 -0.117212270 H15 H 0.041371890 1.427023860 -0.222838360 H16 H -0.292739170 1.216287530 -0.290440590 H17 H -0.327034140 1.342664910 -0.389021760 H18 H -0.282010760 1.382351360 -0.248983240 #END data_NPL2016_0K_NDOCLH10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 18.1744 _cell_length_b 14.1621 _cell_length_c 12.8344 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370086580 0.655226880 0.646771720 C2 C 0.371702010 0.676352350 0.752640560 C3 C 0.409880900 0.616786070 0.819454250 C4 C 0.444293020 0.536203420 0.781096420 C5 C 0.605478980 0.521408630 0.901693080 C6 C 0.680976760 0.523448010 0.883236160 C7 C 0.708578730 0.486580040 0.790399960 C8 C 0.661388540 0.446880850 0.717396510 C9 C 0.585100690 0.444268210 0.733961250 C10 C 0.475476960 0.424287190 0.636658000 C11 C 0.440075240 0.512630140 0.675446760 C12 C 0.403583690 0.574649290 0.607972830 C13 C 0.356542380 0.371556220 0.555157930 C14 C 0.335162100 0.346211930 0.443916420 C15 C 0.443181930 0.253741930 0.424338990 C16 C 0.468433810 0.279549000 0.533824060 C17 C 0.337885250 0.222338530 0.315015850 C18 C 0.558817790 0.482540640 0.827899300 N1 N 0.540601410 0.397017910 0.663171950 N2 N 0.436782720 0.370191030 0.566124020 N3 N 0.362962380 0.252856890 0.417199750 Cl1 Cl 0.324355380 0.731749660 0.560473720 O1 O 0.483175910 0.479745720 0.849061820 H1 H 0.344641310 0.739086600 0.781668840 H2 H 0.413826050 0.631909300 0.901920620 H3 H 0.402268500 0.560260790 0.525259000 H4 H 0.581944500 0.549110280 0.972947680 H5 H 0.717733200 0.553425590 0.940842300 H6 H 0.767241590 0.487865130 0.775334660 H7 H 0.682257410 0.416142590 0.646000920 H8 H 0.332333320 0.318867500 0.607883110 H9 H 0.334314640 0.439977190 0.576112030 H10 H 0.356189530 0.400994800 0.390038620 H11 H 0.275142110 0.345740980 0.437869910 H12 H 0.450555120 0.224740790 0.588819140 H13 H 0.527965190 0.285009420 0.537989920 H14 H 0.467391510 0.304074220 0.367986100 H15 H 0.463991150 0.183395150 0.405290250 H16 H 0.277832320 0.218933730 0.313967420 H17 H 0.359071450 0.151690880 0.298662660 H18 H 0.355933650 0.269854590 0.251636000 #END data_NPL2016_0K_NENJOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.5599 _cell_length_b 12.1387 _cell_length_c 7.0085 _cell_angle_alpha 90.0 _cell_angle_beta 92.6916 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.216048600 0.458594270 0.237203230 N2 N -0.013564160 0.448431960 0.184489180 C1 C 0.095300750 0.514187200 0.188616780 C2 C 0.037520330 0.344867150 0.232366590 C3 C 0.180587590 0.349970020 0.265581770 C4 C -0.055225250 0.249199850 0.245199090 C5 C -0.022977390 0.162151840 0.370883560 C6 C -0.112350880 0.072201850 0.381941520 C7 C -0.236465380 0.068512060 0.269699930 C8 C -0.270632440 0.155716420 0.146779190 C9 C -0.181081380 0.245402990 0.134745800 H1 H 0.313033570 0.491001500 0.249325410 H2 H 0.093526170 0.601439610 0.159147730 H3 H 0.257739140 0.287902320 0.301784340 H4 H 0.071757980 0.165748220 0.462007340 H5 H -0.085882780 0.005480430 0.479941250 H6 H -0.306438690 -0.001338020 0.278986090 H7 H -0.367518710 0.153792340 0.059999530 H8 H -0.207134390 0.313948110 0.040863850 N3 N 0.714280500 0.529558400 0.191297310 N4 N 0.487589400 0.539171140 0.239508220 C10 C 0.595269890 0.472925930 0.229414380 C11 C 0.537704290 0.644159160 0.206871190 C12 C 0.678946260 0.639392280 0.176466510 C13 C 0.445875250 0.740927800 0.205467840 C14 C 0.327363780 0.741246590 0.315614160 C15 C 0.241425550 0.833501560 0.319744960 C16 C 0.272718980 0.927259550 0.215135360 C17 C 0.390446350 0.927752940 0.105258410 C18 C 0.476124960 0.835313200 0.100070030 H9 H 0.809989660 0.496893370 0.176425810 H10 H 0.593765110 0.384641660 0.247181690 H11 H 0.755168010 0.702234670 0.150534340 H12 H 0.303915830 0.667935000 0.396059010 H13 H 0.149906920 0.832449720 0.405409230 H14 H 0.205673050 0.999163350 0.218627480 H15 H 0.414969730 0.999987300 0.022209150 H16 H 0.566019890 0.835532580 0.011311480 #END data_NPL2016_0K_NENJOF03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -y,-x,1/2+z 5 -x+y,+y,1/2+z 6 +x,+x-y,1/2+z 7 2/3+x,1/3+y,1/3+z 8 2/3-y,1/3+x-y,1/3+z 9 2/3-x+y,1/3-x,1/3+z 10 2/3-y,1/3-x,5/6+z 11 2/3-x+y,1/3+y,5/6+z 12 2/3+x,1/3+x-y,5/6+z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3-y,2/3-x,1/6+z 17 1/3-x+y,2/3+y,1/6+z 18 1/3+x,2/3+x-y,1/6+z _cell_length_a 20.9273 _cell_length_b 20.9273 _cell_length_c 9.7738 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.131663270 -0.084632960 0.560068820 N2 N -0.140695210 -0.089639040 0.334083880 C1 C -0.122194810 -0.046343220 0.441354740 C2 C -0.163997640 -0.159756550 0.384252020 C3 C -0.186088690 -0.223357800 0.293360360 C4 C -0.159064160 -0.271808170 0.313219740 C5 C -0.178948430 -0.330983740 0.224860390 C6 C -0.224966060 -0.341717330 0.113838860 C7 C -0.250747000 -0.292714890 0.091425130 C8 C -0.231262750 -0.233849230 0.180079660 C9 C -0.158908290 -0.157557880 0.524709820 H1 H -0.127176170 -0.065673590 0.656347020 H2 H -0.101565460 0.012335840 0.439784630 H3 H -0.172737290 -0.200113780 0.599880890 H4 H -0.121816840 -0.262439790 0.397715090 H5 H -0.157685320 -0.368131470 0.241699020 H6 H -0.240144560 -0.387549620 0.044550450 H7 H -0.286031350 -0.300380700 0.004438660 H8 H -0.250378660 -0.195068320 0.162522880 #END data_NPL2016_0K_NICOAM03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.4555 _cell_length_b 14.3865 _cell_length_c 9.1537 _cell_angle_alpha 90.0 _cell_angle_beta 93.4833 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037690700 0.327250050 0.204298410 C2 C 0.202173220 0.362966230 0.326503740 C3 C 0.174739060 0.457605240 0.356428300 C4 C -0.007068490 0.511916880 0.262377330 C5 C -0.157215660 0.469413920 0.142083080 C6 C 0.398132830 0.305022170 0.429808610 N1 N -0.138366090 0.378678000 0.113007410 N2 N 0.477163020 0.219257880 0.379169510 O1 O 0.474264470 0.331915070 0.552629240 H1 H 0.042006200 0.253378820 0.179971650 H2 H 0.295625400 0.485928170 0.452530980 H3 H -0.033370240 0.585709950 0.281229280 H4 H -0.300376190 0.509934460 0.065854110 H5 H 0.485680100 0.207067140 0.271175140 H6 H 0.623609910 0.183004490 0.445498510 #END data_NPL2016_0K_NICOAM04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,+y,1/2-z 3 -x,-y,-z 4 1/2+x,-y,1/2+z _cell_length_a 15.0046 _cell_length_b 10.7194 _cell_length_c 15.4988 _cell_angle_alpha 90.0 _cell_angle_beta 99.9419 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.610931250 0.946840760 0.046490410 C1 C 0.749876390 1.220128490 0.116527650 C2 C 0.719319440 1.096785050 0.110117040 C3 C 0.861984910 1.039241170 0.195837240 C4 C 0.885100410 1.165316210 0.199011080 C5 C 0.628357230 1.056493730 0.061836620 C6 C 0.777745670 1.004551700 0.150489750 N1 N 0.567285490 1.149036560 0.035099890 N2 N 0.830695170 1.254906340 0.159925000 H1 H 0.708538410 1.295315160 0.083978590 H2 H 0.505109590 1.122241710 0.005484770 H3 H 0.574252210 1.237171960 0.057362960 H4 H 0.909140260 0.970511940 0.228249200 H5 H 0.950332570 1.195918720 0.234253330 H6 H 0.755485420 0.908359410 0.145069110 O2 O 0.388528410 0.614121360 0.182088560 C7 C 0.249303510 0.879435390 0.095236760 C8 C 0.273440830 0.759126510 0.125263980 C9 C 0.121832620 0.697057320 0.065752450 C10 C 0.104706330 0.820521180 0.039816070 C11 C 0.365825630 0.723044030 0.172432380 C12 C 0.207747520 0.665913930 0.108933010 N3 N 0.422681800 0.818826070 0.203172250 N4 N 0.166981250 0.910733720 0.053532110 H7 H 0.298682590 0.954538100 0.103254920 H8 H 0.481730810 0.795503870 0.241334870 H9 H 0.400887080 0.906607660 0.209162020 H10 H 0.068866960 0.627564100 0.052177890 H11 H 0.038102440 0.848328940 0.006184340 H12 H 0.225896860 0.571773400 0.130430000 O3 O 0.625426880 0.607670720 0.545152510 C13 C 0.621333990 0.875396660 0.690203150 C14 C 0.629626410 0.753086250 0.661451890 C15 C 0.632869350 0.688547710 0.810094910 C16 C 0.625327200 0.813890280 0.831672330 C17 C 0.631866960 0.716495450 0.568234870 C18 C 0.634921470 0.657832370 0.723549120 N5 N 0.640451080 0.810653040 0.511094450 N6 N 0.619255600 0.906405940 0.773199280 H13 H 0.614529200 0.953306970 0.644668020 H14 H 0.633215700 0.787884240 0.447215880 H15 H 0.648016630 0.901052840 0.527694410 H16 H 0.637008520 0.617313700 0.860188460 H17 H 0.623842960 0.841442970 0.898838910 H18 H 0.640326590 0.562444020 0.702089420 O4 O 0.605373590 0.727125000 0.324705070 C19 C 0.581826410 0.462632360 0.177490970 C20 C 0.611578140 0.578865300 0.211782870 C21 C 0.641563590 0.630949030 0.069269830 C22 C 0.612133490 0.511518430 0.042309380 C23 C 0.609450060 0.617786830 0.304412880 C24 C 0.640596210 0.665433930 0.155347740 N7 N 0.612476100 0.522990890 0.363928220 N8 N 0.581963120 0.428455370 0.094700610 H19 H 0.554816490 0.394349530 0.217936600 H20 H 0.617412300 0.547597620 0.427351300 H21 H 0.632470850 0.436436590 0.350992970 H22 H 0.664275380 0.694921400 0.023501570 H23 H 0.612248530 0.481360370 -0.024568310 H24 H 0.661288270 0.757270120 0.180192490 #END data_NPL2016_0K_NIFHIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3412 _cell_length_b 7.8019 _cell_length_c 10.2832 _cell_angle_alpha 90.0 _cell_angle_beta 93.8752 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.288315950 0.113671350 0.116284290 O1 O 0.774483950 -0.226781880 0.251805330 O2 O 0.249725170 -0.469204210 0.047250300 N1 N 0.374235900 -0.229150550 0.118554580 N2 N 0.557347640 -0.048198110 0.200998400 C1 C 0.402866380 -0.056787460 0.143544360 C2 C 0.518189690 -0.332985640 0.151538280 C3 C 0.638641570 -0.203470740 0.209047680 C4 C 0.235993630 -0.316949550 0.066057380 C5 C 0.081113540 -0.221129880 0.040186190 H1 H 0.606390070 0.066597690 0.225722320 H2 H 0.561783940 -0.394210640 0.065241790 H3 H 0.494312780 -0.433293860 0.221530490 H4 H -0.009020860 -0.314406400 0.005731170 H5 H 0.093073220 -0.121125080 -0.032570580 H6 H 0.045513160 -0.157136590 0.128038470 #END data_NPL2016_0K_NIFHIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.2916 _cell_length_b 5.6102 _cell_length_c 11.7036 _cell_angle_alpha 62.7914 _cell_angle_beta 70.5053 _cell_angle_gamma 73.7032 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.420406980 0.162638000 0.610261500 O1 O 0.677069020 0.235914950 0.949462190 O2 O -0.038067240 0.775501320 0.785590940 N1 N 0.589549430 0.181078520 0.786545050 N2 N 0.267727690 0.464390790 0.762543370 C1 C 0.419883790 0.273226430 0.719046460 C2 C 0.555418310 0.288783160 0.878140700 C3 C 0.332958950 0.483062580 0.867244030 C4 C 0.066698620 0.634084450 0.725559920 C5 C -0.003970600 0.635381810 0.614819860 H1 H 0.720972020 0.037778910 0.771550200 H2 H 0.204037090 0.422114510 0.960623200 H3 H 0.355908580 0.689207420 0.840599450 H4 H -0.161647390 0.777811880 0.604360610 H5 H -0.030001170 0.433926960 0.635778420 H6 H 0.127984480 0.695109830 0.522821000 #END data_NPL2016_0K_NIMFOE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.7481 _cell_length_b 9.8624 _cell_length_c 10.486 _cell_angle_alpha 90.0 _cell_angle_beta 101.1958 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.707528890 0.101015610 0.972217070 O2 O 0.700910160 -0.037846470 1.386958390 O3 O 1.132165340 0.219574360 0.942405730 O4 O 1.348534410 0.304086990 1.117376270 N1 N 0.714117260 0.032242820 1.179747140 N2 N 1.014053220 0.090763860 1.352048060 N3 N 1.183538930 0.234487490 1.059617800 C1 C 0.812398720 0.100026030 1.083293760 C2 C 0.797700890 0.022360710 1.311860060 C3 C 1.128971510 0.156116100 1.269028930 C4 C 1.041378950 0.162792360 1.139598370 H1 H 0.560161170 -0.017223000 1.145930070 H2 H 1.090519250 0.083050710 1.446921960 H3 H 1.296013380 0.204338940 1.309355800 #END data_NPL2016_0K_NIMFOE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 8.0677 _cell_length_b 10.6201 _cell_length_c 14.0481 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.943737560 0.351412660 0.559470010 O2 O 1.085039610 0.002796720 0.387418410 O3 O 1.227319810 0.248044420 0.164363160 O4 O 1.185162550 0.052592840 0.202904020 N1 N 1.015977830 0.178977820 0.470048340 N2 N 1.045279370 0.380064490 0.408913200 N3 N 1.182279520 0.164879100 0.219636260 C1 C 0.996046850 0.305935370 0.486841120 C2 C 1.075458330 0.115839650 0.387835620 C3 C 1.119683150 0.205795880 0.312342000 C4 C 1.104165710 0.331454960 0.326599180 H1 H 0.984345780 0.121529310 0.524617960 H2 H 1.038990270 0.474246420 0.417944100 H3 H 1.139353430 0.396507590 0.270947520 #END data_NPL2016_0K_NIMFOE02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.5745 _cell_length_b 9.8213 _cell_length_c 10.6815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.325784580 0.306766740 0.368094990 O2 O 0.655832660 0.170451670 -0.002419680 O3 O 1.072873660 0.020354940 0.021175820 O4 O 1.201840440 -0.022974630 0.208860820 N1 N 0.500298040 0.237016210 0.184326360 N2 N 0.671457580 0.181219520 0.374927110 N3 N 1.059168730 0.028166840 0.134530750 C1 C 0.482398860 0.247447000 0.312651480 C2 C 0.673666400 0.169003230 0.109809740 C3 C 0.858272870 0.104218650 0.188178970 C4 C 0.849258740 0.114175500 0.314645460 H1 H 0.368341520 0.283643950 0.135295260 H2 H 0.677261900 0.190652730 0.468982220 H3 H 0.987522020 0.067092490 0.370915280 #END data_NPL2016_0K_NIPSOV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.8512 _cell_length_b 16.093 _cell_length_c 16.8778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933028430 0.137838240 0.896901060 C2 C 0.751934530 0.084646810 0.908544740 C3 C 0.724511210 0.015323260 0.858986010 C4 C 0.877201690 0.000391660 0.798408030 C5 C 1.064098600 0.053755360 0.784255090 C6 C 1.227678130 0.040075260 0.720711960 C7 C 1.209027190 -0.027849500 0.668184270 C8 C 1.367145170 -0.041061240 0.608990570 C9 C 1.553000240 0.013193670 0.600115110 C10 C 1.576152410 0.080186240 0.650203660 C11 C 1.414706700 0.095685530 0.710494520 C12 C 1.435473880 0.167130040 0.762064960 C13 C 1.277076240 0.178757870 0.819881560 C14 C 1.090653780 0.123526130 0.835040190 C15 C 1.607930280 0.287290760 0.658232750 C16 C 1.406421430 0.275732580 0.615554590 C17 C 1.379224280 0.314767120 0.542562560 C18 C 1.550860040 0.365285900 0.511891040 C19 C 1.751685030 0.376724430 0.554895460 C20 C 1.781427700 0.337618410 0.627623900 N1 N 1.286307600 0.254852670 0.869296580 O1 O 1.372925640 0.248337900 0.934784960 O2 O 1.199416010 0.317163830 0.841575910 S1 S 1.663713200 0.239947090 0.752398970 H1 H 0.955679470 0.190731270 0.935692690 H2 H 0.631806360 0.096086190 0.956128890 H3 H 0.582641090 -0.026816430 0.868332410 H4 H 0.851794180 -0.053603100 0.761361810 H5 H 1.068275840 -0.070896830 0.674142610 H6 H 1.348071760 -0.093726780 0.569543650 H7 H 1.678418790 0.002481500 0.554021930 H8 H 1.719230230 0.122074650 0.643701240 H9 H 1.270506690 0.237689390 0.639338090 H10 H 1.221902630 0.305652580 0.509799040 H11 H 1.528420250 0.395551570 0.455093540 H12 H 1.886622720 0.415928070 0.531709130 H13 H 1.938773320 0.346063090 0.660568310 #END data_NPL2016_0K_NIPSOV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6804 _cell_length_b 12.2793 _cell_length_c 15.0115 _cell_angle_alpha 90.0 _cell_angle_beta 96.588 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424432820 0.427831190 0.784001480 C2 C 0.548005150 0.467357680 0.744028490 C3 C 0.695293820 0.473368800 0.793315420 C4 C 0.717096290 0.439797600 0.881507980 C5 C 0.593354350 0.398801000 0.924861610 C6 C 0.612312510 0.362290430 1.017628650 C7 C 0.757407700 0.364500130 1.070718650 C8 C 0.774101360 0.329152350 1.158448240 C9 C 0.645346690 0.289901710 1.197119640 C10 C 0.501940840 0.286923300 1.147328690 C11 C 0.481959200 0.322724580 1.057467180 C12 C 0.331894410 0.318384810 1.004675140 C13 C 0.318829370 0.352240810 0.918027240 C14 C 0.444775410 0.393308030 0.874300520 C15 C 0.186262020 0.128803700 1.050626080 C16 C 0.280829890 0.075886920 0.995238380 C17 C 0.291187560 -0.037208630 0.997257030 C18 C 0.207238090 -0.097862040 1.053461800 C19 C 0.112445530 -0.044526730 1.108354020 C20 C 0.102503070 0.068531460 1.107647250 O1 O 0.142885260 0.265177760 0.815907730 O2 O 0.080127270 0.424164780 0.864533450 S1 S 0.163017830 0.274036910 1.052194350 N1 N 0.166394430 0.346202340 0.862607240 H1 H 0.310906210 0.423111880 0.745982460 H2 H 0.531466270 0.493743810 0.674748390 H3 H 0.792636860 0.504551100 0.761931350 H4 H 0.831858520 0.445487440 0.917682750 H5 H 0.858502860 0.394260170 1.042499020 H6 H 0.887078860 0.331720530 1.197467800 H7 H 0.658478400 0.261958880 1.266024250 H8 H 0.402091860 0.256843180 1.176582080 H9 H 0.344283970 0.122126780 0.950161890 H10 H 0.364853730 -0.077903180 0.954041110 H11 H 0.215520360 -0.185888940 1.054481040 H12 H 0.046732050 -0.090831810 1.152503230 H13 H 0.030272010 0.109934850 1.151290940 #END data_NPL2016_0K_NITPOL02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.7882 _cell_length_b 11.5102 _cell_length_c 14.2747 _cell_angle_alpha 90.0 _cell_angle_beta 95.7531 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.103471860 0.530849870 0.653470650 O2 O -0.360263020 0.670757130 1.044944620 O3 O -0.085924940 0.828802520 1.011843200 N1 N -0.192438440 0.730040780 0.993585250 C1 C 0.037535110 0.582722280 0.735144740 C2 C 0.106426920 0.700472760 0.753331250 C3 C 0.032940470 0.748670390 0.838240530 C4 C -0.109923800 0.678679900 0.904246670 C5 C -0.183051630 0.561620040 0.886728080 C6 C -0.107572840 0.513452670 0.802208780 H1 H 0.210772500 0.585425450 0.613743440 H2 H 0.216809900 0.754120550 0.700987190 H3 H 0.084825860 0.839181790 0.854315230 H4 H -0.297399730 0.510465990 0.939518150 H5 H -0.158901010 0.422699180 0.786450230 #END data_NPL2016_0K_NITPOL03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5673 _cell_length_b 9.4847 _cell_length_c 11.8407 _cell_angle_alpha 90.0 _cell_angle_beta 97.7546 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.120336740 0.001924480 0.687442060 O2 O 0.935854020 0.195969970 1.069350270 O3 O 0.679456000 0.366575510 1.078398160 N1 N 0.743380840 0.255883740 1.038151530 C1 C 0.265833440 0.067292880 0.772644700 C2 C 0.199182080 0.192213130 0.823136620 C3 C 0.355648400 0.254164210 0.910077960 C4 C 0.577788470 0.190535980 0.945932540 C5 C 0.646333410 0.066064760 0.896571820 C6 C 0.490131370 0.004426430 0.809743860 H1 H -0.026899230 0.055258790 0.668708400 H2 H 0.025115460 0.240633450 0.794328290 H3 H 0.308945270 0.350618920 0.950518770 H4 H 0.820462470 0.019857250 0.927013150 H5 H 0.537531190 -0.092148100 0.769404020 #END data_NPL2016_0K_NIVPAJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.2296 _cell_length_b 7.4935 _cell_length_c 7.9331 _cell_angle_alpha 82.6427 _cell_angle_beta 77.452 _cell_angle_gamma 60.442 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369447380 0.713789740 0.692041630 C2 C 0.295628700 0.764614940 0.537349930 C3 C 0.421487220 0.787503080 0.381475430 C4 C 0.625725980 0.763483030 0.392608080 C5 C 0.699778650 0.712180930 0.550292920 C6 C 0.575416300 0.685143210 0.698566610 C7 C 0.227153920 0.697695080 0.856570300 O1 O 0.696536270 0.854728550 0.105320350 O2 O 0.937308250 0.775652670 0.262942820 O3 O 0.063332960 0.663372870 0.819838400 N1 N 0.343377240 0.827471380 0.231587520 N2 N 0.762680530 0.799135850 0.244346710 H1 H 0.138084720 0.782823280 0.534762650 H2 H 0.857170480 0.694883940 0.550536320 H3 H 0.634994090 0.643881940 0.819515550 H4 H 0.403916480 0.891192900 0.130691850 H5 H 0.187018600 0.864137080 0.244073920 H6 H -0.062169770 0.727543710 0.907777870 H7 H 0.327758060 0.572250770 0.938159060 H8 H 0.156183460 0.840438970 0.927061860 #END data_NPL2016_0K_NIVPAJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2423 _cell_length_b 4.7807 _cell_length_c 14.1002 _cell_angle_alpha 90.0 _cell_angle_beta 92.2445 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142436940 0.955330960 0.533833340 C2 C 0.087059960 0.835532220 0.546691280 C3 C 0.077788480 0.632751790 0.617896540 C4 C 0.128838360 0.556611230 0.675717760 C5 C 0.185111830 0.679781160 0.662240310 C6 C 0.192370650 0.875961830 0.592388690 C7 C 0.150894430 1.168509040 0.456049450 O1 O 0.076795370 0.230135510 0.761912340 O2 O 0.170366510 0.306068720 0.801492980 O3 O 0.098360900 1.227601780 0.399488210 N1 N 0.022078220 0.525448800 0.627402850 N2 N 0.125309620 0.351701850 0.751093050 H1 H 0.048806910 0.902240590 0.502420270 H2 H 0.222242830 0.613946690 0.708662080 H3 H 0.236152650 0.968345820 0.582348830 H4 H 0.015552430 0.372836000 0.675189070 H5 H -0.012084170 0.588390120 0.583786460 H6 H 0.090320110 1.068702330 0.359028450 H7 H 0.188111160 1.100847270 0.412499090 H8 H 0.164516050 1.367423870 0.488629970 #END data_NPL2016_0K_NIYDUU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3475 _cell_length_b 5.6555 _cell_length_c 14.4823 _cell_angle_alpha 90.0 _cell_angle_beta 97.8623 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.176778520 0.041442040 0.318952840 N2 N 0.022282950 0.070810830 0.172763560 N3 N 0.103042620 -0.256407010 0.101255070 N4 N 0.279470210 -0.366946790 0.234886090 N5 N 0.347086690 -0.566653510 0.213180230 N6 N 0.434602080 -0.620369390 0.287263610 N7 N 0.427462720 -0.464201630 0.357823300 N8 N 0.338962300 -0.042059940 0.454076720 N9 N 0.297864290 0.145408940 0.487956470 N10 N 0.272013660 0.308096580 0.526739990 C1 C 0.124662740 -0.030044370 0.230530790 C2 C 0.172734630 -0.233365260 0.184482830 C3 C 0.330593850 -0.306132790 0.324817400 C4 C 0.275950280 -0.091990690 0.364208880 O1 O 0.009215280 -0.065855560 0.094179300 #END data_NPL2016_0K_NIYDUU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 17.2481 _cell_length_b 14.8242 _cell_length_c 5.9676 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265329210 0.621687880 0.940168570 C2 C 0.320732980 0.692014350 0.902388630 C3 C 0.288339070 0.769483160 1.215480280 C4 C 0.229693160 0.701861670 1.269666960 N1 N 0.267652120 0.561754810 0.782221460 N2 N 0.357205400 0.673300100 0.715087620 N3 N 0.332350840 0.764879000 1.038831000 N4 N 0.220562840 0.629253850 1.130545620 N5 N 0.163685720 0.576201730 1.213853810 N6 N 0.140474610 0.616021740 1.394652190 N7 N 0.179804460 0.693767100 1.435091110 N8 N 0.293566710 0.839053540 1.368997040 N9 N 0.345680380 0.895697280 1.331182850 N10 N 0.390278680 0.950543030 1.319615000 O1 O 0.325117320 0.594279830 0.641900000 C5 C 0.438261570 0.396607280 0.937330810 C6 C 0.491246710 0.323020120 0.910482530 C7 C 0.451571340 0.250826630 1.224365030 C8 C 0.396027600 0.322909120 1.269648410 N11 N 0.446188430 0.455487600 0.778452760 N12 N 0.531856840 0.338486850 0.728542370 N13 N 0.497595530 0.250741150 1.051666150 N14 N 0.390972480 0.393746150 1.123363790 N15 N 0.335769950 0.451129400 1.197909650 N16 N 0.309482390 0.415386010 1.380440720 N17 N 0.345159290 0.336167670 1.430470430 N18 N 0.451423750 0.182354620 1.381612290 N19 N 0.499324690 0.120486490 1.347952440 N20 N 0.539282590 0.060914040 1.339377960 O2 O 0.504337700 0.418592450 0.647485260 #END data_NPL2016_0K_NIZVAU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.388 _cell_length_b 11.952 _cell_length_c 13.7724 _cell_angle_alpha 90.0 _cell_angle_beta 86.3808 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163205360 0.155427560 0.477372720 C2 C 0.302578350 0.276742860 0.481125720 C3 C 0.487118520 0.276550870 0.566930950 C4 C 0.661217800 0.359593490 0.607190860 C5 C 0.811910530 0.334649310 0.690594950 C6 C 0.786845780 0.228166720 0.732379550 C7 C 0.612223240 0.145982260 0.691265540 C8 C 0.461658670 0.169409890 0.608444930 N1 N 0.278014660 0.099690850 0.555570970 O1 O -0.006315340 0.119065430 0.419980750 O2 O 0.257326350 0.349896210 0.423874680 F1 F 0.586985020 0.042932770 0.731437900 H1 H 0.676766440 0.441508530 0.573662800 H2 H 0.949363090 0.397464720 0.723779530 H3 H 0.902404730 0.207587570 0.797239500 H4 H 0.213877060 0.021645780 0.575752950 #END data_NPL2016_0K_NIZVAU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.7975 _cell_length_b 8.3468 _cell_length_c 13.2493 _cell_angle_alpha 67.4198 _cell_angle_beta 81.041 _cell_angle_gamma 62.2944 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007830460 0.640342770 0.071409440 C2 C 0.010649590 0.774331150 -0.050445100 C3 C -0.153550310 0.964477390 -0.061078970 C4 C -0.223321210 1.138729780 -0.149037230 C5 C -0.384650490 1.297077970 -0.134422190 C6 C -0.473419670 1.279560270 -0.033151650 C7 C -0.401989120 1.104457820 0.054023680 C8 C -0.241992380 0.946063060 0.040814500 N1 N -0.147527770 0.759023850 0.116794790 O1 O 0.115843670 0.472463990 0.115498690 O2 O 0.126436460 0.722558620 -0.116330060 F1 F -0.487302820 1.086710510 0.152109760 H1 H -0.152275100 1.148813640 -0.226714870 H2 H -0.442621020 1.434898950 -0.201289320 H3 H -0.598916150 1.401326440 -0.020579060 H4 H -0.189306570 0.713264720 0.194286010 C9 C 0.756713320 0.401657210 0.385908320 C10 C 0.725170660 0.311069530 0.511578760 C11 C 0.736081340 0.122176250 0.526648460 C12 C 0.719607730 -0.022144060 0.619100320 C13 C 0.737027710 -0.188387080 0.607965360 C14 C 0.770409210 -0.208218140 0.505650400 C15 C 0.786470040 -0.062687930 0.413997320 C16 C 0.769443020 0.103158840 0.423708340 N2 N 0.780306190 0.265240510 0.342915930 O3 O 0.760035490 0.554820010 0.337800180 O4 O 0.698815520 0.388089700 0.576609300 F2 F 0.818811470 -0.081117020 0.314867250 H5 H 0.693872060 -0.003604710 0.697484720 H6 H 0.724928780 -0.303540140 0.678361440 H7 H 0.784327460 -0.336591910 0.495729780 H8 H 0.807468880 0.278164030 0.263959690 #END data_NPL2016_0K_NIZVAU02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 8.5177 _cell_length_b 13.0847 _cell_length_c 13.1532 _cell_angle_alpha 90.0 _cell_angle_beta 100.3975 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.539441180 0.669539030 0.728771490 C2 C 0.537032630 0.549117000 0.728919790 C3 C 0.444177920 0.521024040 0.809071450 C4 C 0.401779960 0.426497540 0.843881760 C5 C 0.311231310 0.423764970 0.922114910 C6 C 0.264575830 0.514581140 0.964149330 C7 C 0.307902240 0.608498100 0.928588120 C8 C 0.397788750 0.612460750 0.851049660 N1 N 0.453991140 0.697624560 0.804718970 O1 O 0.601128820 0.725021720 0.674820710 O2 O 0.599963340 0.496271230 0.673157490 F1 F 0.263036260 0.696532460 0.968934500 H1 H 0.439180520 0.357189370 0.810099420 H2 H 0.276211610 0.351376410 0.950977380 H3 H 0.194145240 0.513666500 1.024949530 H4 H 0.431139600 0.770795010 0.821164880 C9 C 0.547094120 0.029182810 0.231372480 C10 C 0.551927220 -0.091165730 0.235334710 C11 C 0.459174140 -0.119297180 0.315530410 C12 C 0.421832330 -0.213796310 0.352994020 C13 C 0.329875030 -0.216590770 0.430475250 C14 C 0.276855600 -0.125863140 0.469150570 C15 C 0.315193670 -0.031968680 0.430968820 C16 C 0.406399200 -0.027943560 0.354139110 N2 N 0.458341810 0.057220380 0.305572370 O3 O 0.606586600 0.084636090 0.176261980 O4 O 0.619228960 -0.143945510 0.181884320 F2 F 0.264174070 0.055978800 0.468068180 H5 H 0.464125840 -0.283039690 0.321793700 H6 H 0.298672350 -0.288959700 0.461342360 H7 H 0.205263970 -0.126828750 0.529327850 H8 H 0.430845480 0.130205240 0.319603150 #END data_NPL2016_0K_NMZNON # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.953 _cell_length_b 19.944 _cell_length_c 8.4241 _cell_angle_alpha 90.0 _cell_angle_beta 124.6057 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387498420 0.147941400 0.378915920 C2 C 0.321097100 0.220787380 0.361580180 C3 C 0.104817530 0.228195840 0.309990200 C4 C -0.053736340 0.177487950 0.167742020 C5 C 0.033958820 0.106693980 0.193095660 C6 C 0.075419440 0.074174050 0.377108120 C7 C 0.422065720 0.114803900 0.559802940 C8 C 0.229184740 0.107749380 0.198942560 C9 C 0.251848190 0.095356790 0.719358440 N1 N 0.589028560 0.144050930 0.393189310 N2 N -0.129824020 0.065504550 0.019159610 N3 N 0.227982740 0.114566190 0.540693070 O1 O 0.644740870 0.193582780 0.350420370 O2 O 0.677550260 0.090157600 0.442260870 O3 O -0.113316140 0.058761320 -0.115253420 O4 O -0.270451020 0.044277750 0.024475220 O5 O 0.056215380 0.275165800 0.365691990 H1 H 0.105942350 0.100899080 0.702389500 H2 H 0.362020480 0.128648790 0.835339620 H3 H 0.305060850 0.043253710 0.761920980 H4 H 0.423947800 0.248823810 0.493798700 H5 H 0.324652510 0.244947800 0.246936100 H6 H -0.181613710 0.177585010 0.181865770 H7 H -0.109433140 0.195500580 0.022709860 H8 H 0.203548990 0.130344680 0.069078900 H9 H 0.284895700 0.056795370 0.210241850 H10 H 0.125335450 0.021776740 0.386956340 H11 H -0.064896450 0.073527360 0.371136330 H12 H 0.532402590 0.144228540 0.686828380 H13 H 0.484944650 0.064212330 0.576795230 #END data_NPL2016_0K_NMZNON01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 18.9369 _cell_length_b 10.8807 _cell_length_c 10.6632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128479730 0.106157830 0.119979100 C2 C 0.108336590 0.011676110 0.020322900 C3 C 0.094673930 -0.115873890 0.074509190 C4 C 0.145482130 -0.157809970 0.177138690 C5 C 0.161073660 -0.055275690 0.271660810 C6 C 0.095344820 -0.023099840 0.348559260 C7 C 0.064778420 0.137662710 0.203237290 C8 C 0.188948770 0.058855310 0.203003980 C9 C -0.027864430 0.032122490 0.318951080 N1 N 0.154856000 0.225096480 0.058016990 N2 N 0.219747240 -0.101571400 0.358665020 N3 N 0.042068300 0.024388750 0.262905250 O1 O 0.158831400 0.315484280 0.125597380 O2 O 0.171073060 0.221907770 -0.052459060 O3 O 0.204988110 -0.120222530 0.468303460 O4 O 0.277508030 -0.118427720 0.310915130 O5 O 0.051037520 -0.184121270 0.030627560 H1 H -0.043420220 -0.058383740 0.353287860 H2 H -0.065943160 0.060456260 0.247791180 H3 H -0.030284700 0.097798040 0.397567230 H4 H 0.061690330 0.040085160 -0.032046400 H5 H 0.151776130 0.003212460 -0.046725320 H6 H 0.122994760 -0.238530120 0.222739810 H7 H 0.195055800 -0.184786530 0.132085010 H8 H 0.109220040 0.043173190 0.422665610 H9 H 0.075129490 -0.105492820 0.394157760 H10 H 0.022041790 0.173925940 0.145277400 H11 H 0.079603600 0.209314810 0.270941080 H12 H 0.234971180 0.034371200 0.146887540 H13 H 0.204061860 0.129998830 0.270004770 #END data_NPL2016_0K_NOETNA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 22.5811 _cell_length_b 9.4767 _cell_length_c 6.1216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074263460 0.057043710 0.702288230 C2 C 0.082649640 0.216219840 0.736599270 C3 C 0.170736050 -0.071917980 0.623698390 C4 C 0.171264640 -0.232870100 0.659466510 N1 N 0.116007330 -0.007596100 0.555247980 N2 N 0.097509530 -0.026463960 0.338949850 N3 N 0.086462500 0.300790050 0.522987800 N4 N 0.029954440 0.273154630 0.871730870 N5 N 0.139113230 0.252685430 0.866403320 N6 N 0.179297460 -0.319100310 0.447153580 N7 N 0.115853350 -0.286103120 0.777727440 N8 N 0.225083740 -0.275214070 0.803584070 O1 O 0.129034280 -0.100918160 0.226700710 O2 O 0.052283570 0.033702750 0.285146170 O3 O 0.160017320 0.368135550 0.837712430 O4 O 0.156181990 0.161270940 0.991554780 O5 O 0.129353980 0.272002590 0.412426730 O6 O 0.047732280 0.385220730 0.486765400 O7 O -0.018096960 0.229507610 0.815441820 O8 O 0.041470820 0.354345680 1.018016260 O9 O 0.144129890 -0.411597200 0.409708690 O10 O 0.223199530 -0.286124730 0.345923040 O11 O 0.122825460 -0.351199440 0.945789020 O12 O 0.069402650 -0.256336190 0.688727310 O13 O 0.241806160 -0.395497770 0.784616120 O14 O 0.243755210 -0.184828240 0.925828580 H1 H 0.029599090 0.041781080 0.640621150 H2 H 0.077641160 0.008079160 0.862698420 H3 H 0.205592950 -0.050022710 0.505077160 H4 H 0.183262290 -0.024528460 0.778776060 #END data_NPL2016_0K_NOETNA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 20.192 _cell_length_b 11.9381 _cell_length_c 6.1284 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 121.0603 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169556470 0.661986770 0.377903700 C2 C 0.127298040 0.736645570 0.340469360 C3 C 0.315278470 0.816812510 0.426633720 C4 C 0.369015920 0.764026620 0.375569280 N1 N 0.238592880 0.727982060 0.509045970 N2 N 0.230668400 0.692415520 0.730162790 N3 N 0.175709570 0.866264380 0.216283380 N4 N 0.054864290 0.650811970 0.200947180 N5 N 0.102120800 0.772555220 0.553218600 N6 N 0.402746400 0.737483350 0.581088410 N7 N 0.332377550 0.639015560 0.235435920 N8 N 0.439326780 0.868174000 0.240827260 O1 O 0.290609360 0.736342210 0.832380430 O2 O 0.165278980 0.621607820 0.797270270 O3 O 0.033848070 0.727400420 0.581829710 O4 O 0.155694080 0.846111810 0.669594160 O5 O 0.222038550 0.867863650 0.086854780 O6 O 0.162186600 0.951709940 0.252103930 O7 O 0.043738230 0.702803190 0.047587980 O8 O 0.016521180 0.538083700 0.260252980 O9 O 0.442443190 0.833646310 0.690168720 O10 O 0.386715920 0.626159820 0.611071870 O11 O 0.373217030 0.631413140 0.099626460 O12 O 0.265700530 0.557719440 0.278593580 O13 O 0.424842110 0.930819420 0.113827010 O14 O 0.500119930 0.874328530 0.269618100 H1 H 0.184107180 0.641588170 0.217712410 H2 H 0.128472800 0.569437100 0.453904190 H3 H 0.309265120 0.857690380 0.274680960 H4 H 0.346828360 0.896644150 0.542300940 #END data_NPL2016_0K_NOGUNA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 9.8627 _cell_length_b 11.1564 _cell_length_c 11.7928 _cell_angle_alpha 90.0 _cell_angle_beta 114.0956 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117193520 0.618274640 0.509052300 C2 C 0.229465500 0.494440280 0.390083180 N1 N 0.224935070 0.537506830 0.505717920 N2 N 0.007255800 0.635277010 0.400191120 N3 N 0.141613050 0.666336700 0.619057180 N4 N 0.328975930 0.502248560 0.618089910 N5 N -0.105136370 0.715459580 0.391912680 O1 O 0.417028960 0.429695650 0.613012560 O2 O -0.184173920 0.746443210 0.287099460 O3 O -0.121777520 0.748462280 0.485895030 H1 H 0.236229140 0.648923730 0.693765190 H2 H 0.059512940 0.716230540 0.625525320 H3 H 0.345297980 0.492113990 0.403149820 H4 H 0.163608880 0.554753500 0.315963830 H5 H 0.184036580 0.403893070 0.369486600 C3 C 0.887754860 0.883006050 0.004884040 C4 C 0.675586620 1.022014090 -0.116325790 N6 N 0.777910480 0.966147780 -0.000695210 N7 N 0.887549220 0.858684860 -0.104204320 N8 N 0.975014330 0.841953460 0.117103220 N9 N 0.768346570 0.989721350 0.108975360 N10 N 0.999107070 0.785225530 -0.109858750 O4 O 0.671729130 1.059352220 0.102191070 O5 O 0.984251500 0.760121490 -0.214259910 O6 O 1.104187900 0.750353140 -0.014317740 H6 H 0.960001940 0.870443740 0.192211120 H7 H 1.060184580 0.787978420 0.123508730 H8 H 0.567866900 0.977207780 -0.149828230 H9 H 0.661730810 1.115434530 -0.096692950 H10 H 0.722811720 1.013249140 -0.184339820 #END data_NPL2016_0K_NOGUNA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 6.5941 _cell_length_b 10.9963 _cell_length_c 17.2083 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179698360 0.866904920 0.886502380 C2 C -0.039795920 0.721165690 0.809638770 N1 N 0.003693280 0.840533880 0.843383460 N2 N 0.307587270 0.775528900 0.890593420 N3 N 0.190465220 0.977658310 0.917400060 N4 N -0.129256660 0.933878530 0.834329580 N5 N 0.482292720 0.788513700 0.935631830 O1 O -0.278693830 0.908804030 0.797107950 O2 O 0.578424830 0.695563280 0.944221870 O3 O 0.532629020 0.888394050 0.963138240 H1 H 0.076257780 1.037119270 0.909149230 H2 H 0.317801870 1.000456620 0.946642930 H3 H -0.189624150 0.692141650 0.828927150 H4 H 0.077341240 0.658910550 0.828807340 H5 H -0.040987650 0.728392980 0.746410170 #END data_NPL2016_0K_NONFOM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 7.657 _cell_length_b 12.4076 _cell_length_c 22.1552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.006133680 0.192133330 0.077318860 N1 N 0.767542870 0.489517880 -0.031288100 N2 N 0.893952200 0.336785360 -0.000109220 C1 C 0.792271350 0.327680000 0.105611270 C2 C 0.799881150 0.380627460 0.046802380 C3 C 0.898880430 0.237116120 0.118286250 C4 C 0.874759820 0.402123950 -0.047145830 C5 C 0.721923650 0.476023170 0.028413610 C6 C 0.898690420 0.476486440 -0.146808050 C7 C 0.682997310 0.367107650 0.151458890 C8 C 0.893408570 0.190452830 0.175841110 C9 C 0.792137490 0.564425980 -0.128858220 C10 C 0.677836420 0.320251600 0.208145220 C11 C 0.727743190 0.569790000 -0.071526390 C12 C 0.939608160 0.396356250 -0.106517550 C13 C 0.784648550 0.231435700 0.220187660 H1 H 0.993024940 0.231681280 0.038951460 H2 H 0.640800090 0.533429200 0.051547510 H3 H 0.947888000 0.473104920 -0.192570750 H4 H 0.599788340 0.435730710 0.141937100 H5 H 0.976539010 0.121416830 0.184150600 H6 H 0.760747720 0.628141560 -0.160344130 H7 H 0.591916850 0.352087890 0.242633870 H8 H 0.645646920 0.634197330 -0.054991260 H9 H 1.020774680 0.328325490 -0.118513610 H10 H 0.782248780 0.193886190 0.264360810 #END data_NPL2016_0K_NONFOM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.3336 _cell_length_b 5.8606 _cell_length_c 20.0379 _cell_angle_alpha 90.0 _cell_angle_beta 107.7386 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.072261960 0.947330160 0.101461880 N2 N -0.006424920 1.244439140 0.093890930 C1 C 0.050153870 1.163738770 0.072149850 C2 C -0.021800730 1.082435770 0.137504890 C3 C -0.127364060 1.318310730 0.156757360 C4 C 0.026871060 0.897370070 0.143142780 C5 C -0.083032050 1.115751280 0.169110640 C6 C 0.145111100 1.132261370 0.012524980 C7 C -0.199362940 1.178307720 0.231581620 C8 C -0.098779660 0.949054270 0.213149410 C9 C 0.130382760 0.826465680 0.088225680 C10 C 0.087992220 1.255640560 0.026788060 C11 C -0.156045300 0.977672570 0.244213000 C12 C -0.185189110 1.345947020 0.188451370 C13 C 0.167109590 0.916441290 0.044438590 O1 O -0.117541900 1.487712620 0.114981720 H1 H -0.074487390 1.445264010 0.097565120 H2 H 0.032700160 0.739325790 0.171529560 H3 H 0.174390230 1.200402280 -0.022553960 H4 H -0.244388690 1.203439400 0.255544240 H5 H -0.065078280 0.793710110 0.222964250 H6 H 0.143924000 0.662800820 0.113872430 H7 H 0.070176070 1.421484880 0.003973380 H8 H -0.167010000 0.846159290 0.277898400 H9 H -0.218139250 1.502424350 0.177895180 H10 H 0.212466880 0.819470860 0.033724360 N3 N 0.426592770 0.059364940 0.062032530 N4 N 0.511673160 -0.220259330 0.102292520 C14 C 0.452810390 -0.155573030 0.048382990 C15 C 0.524497110 -0.049058640 0.151548310 C16 C 0.633366300 -0.262726450 0.233703880 C17 C 0.472211180 0.126060510 0.127373830 C18 C 0.585200560 -0.068218440 0.218288770 C19 C 0.355254830 -0.155093940 -0.063176720 C20 C 0.700597700 -0.103536510 0.347398390 C21 C 0.596759000 0.104577190 0.268995210 C22 C 0.365499180 0.164964960 0.015117040 C23 C 0.415920430 -0.262212130 -0.016023890 C24 C 0.653503450 0.089339930 0.332845770 C25 C 0.690615270 -0.276872450 0.298491160 C26 C 0.329453520 0.060170330 -0.046978490 O2 O 0.627786980 -0.436583800 0.188572480 H11 H 0.583915790 -0.405836790 0.146611770 H12 H 0.463428150 0.286093460 0.150010280 H13 H 0.326395820 -0.235156960 -0.112900730 H14 H 0.745254960 -0.118190990 0.397183230 H15 H 0.560083780 0.253783350 0.257705070 H16 H 0.349108440 0.329124540 0.030539170 H17 H 0.436895320 -0.426756690 -0.026371770 H18 H 0.661154150 0.225208630 0.370994600 H19 H 0.726509220 -0.427559900 0.308676270 H20 H 0.281463300 0.144634800 -0.083874110 #END data_NPL2016_0K_NOSWAT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 14.732 _cell_length_b 12.5045 _cell_length_c 14.1215 _cell_angle_alpha 90.0 _cell_angle_beta 115.9452 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.487155500 0.159956140 0.090381720 C2 C 0.463342340 0.274552500 0.097362120 C3 C 0.520111960 0.365125680 0.104881970 C4 C 0.478382250 0.463922230 0.110597340 C5 C 0.382820540 0.470569500 0.108487400 C6 C 0.325951760 0.378642350 0.100638850 C7 C 0.367908820 0.281182560 0.095200230 C8 C 0.325320290 0.171282380 0.085883710 C9 C 0.436707860 -0.066468740 0.171121610 C10 C 0.441978600 -0.177519770 0.162575380 C11 C 0.480868980 -0.240647510 0.252503240 C12 C 0.514126390 -0.194469280 0.351956940 C13 C 0.507944540 -0.084080860 0.359979650 C14 C 0.469557130 -0.019856770 0.270436030 N1 N 0.402062530 0.103447690 0.085333720 N2 N 0.392933220 -0.005818480 0.077436890 O1 O 0.559953090 0.119424500 0.087268170 O2 O 0.245395880 0.143303710 0.080934370 H1 H 0.404709550 -0.035569630 0.017181150 H2 H 0.594048100 0.358920840 0.106384800 H3 H 0.520663360 0.536588640 0.116744420 H4 H 0.352435860 0.548306640 0.112942810 H5 H 0.251755070 0.382716870 0.098758290 H6 H 0.415242210 -0.213913470 0.085302760 H7 H 0.484888520 -0.326539720 0.244723060 H8 H 0.544184110 -0.243906310 0.421976630 H9 H 0.533329490 -0.046927050 0.436699050 H10 H 0.465192170 0.065854840 0.277955300 C15 C 0.287678700 0.149193180 0.774676100 C16 C 0.274222940 0.264209790 0.744410340 C17 C 0.280532690 0.353812850 0.804525730 C18 C 0.263912260 0.453319350 0.754597940 C19 C 0.242080110 0.461580660 0.648091770 C20 C 0.236076800 0.370608220 0.588075700 C21 C 0.252411810 0.272443580 0.638064140 C22 C 0.251403990 0.163204380 0.594959130 C23 C 0.188972270 -0.074335030 0.658709890 C24 C 0.195468500 -0.185969080 0.660848390 C25 C 0.110704190 -0.247445590 0.641625140 C26 C 0.018138390 -0.198855300 0.618330720 C27 C 0.011752060 -0.087833210 0.614744460 C28 C 0.096453000 -0.025317860 0.634811930 N3 N 0.272429290 0.094239360 0.681534590 N4 N 0.276647960 -0.015372680 0.674776070 O3 O 0.308873740 0.107265960 0.858545380 O4 O 0.235648700 0.136570610 0.507423390 H11 H 0.341060710 -0.043688250 0.733414670 H12 H 0.297580230 0.346357330 0.887012990 H13 H 0.268018930 0.525270020 0.799044420 H14 H 0.229680380 0.539831550 0.611610320 H15 H 0.219321570 0.375935620 0.505519100 H16 H 0.266996740 -0.223930680 0.677181110 H17 H 0.116874140 -0.333875280 0.644075790 H18 H -0.048001540 -0.246988000 0.602825720 H19 H -0.059721840 -0.048851880 0.596413580 H20 H 0.090273910 0.060938550 0.631802690 #END data_NPL2016_0K_NOSWAT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,-y,1/2+z 4 -x,1/2+y,1/2-z _cell_length_a 20.0565 _cell_length_b 10.795 _cell_length_c 5.353 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389422000 0.103393920 0.206832320 C2 C 0.413108820 0.003138540 0.037806330 C3 C 0.470515210 -0.067822130 0.049471900 C4 C 0.479981530 -0.156830680 -0.136787360 C5 C 0.433032950 -0.173399280 -0.326843540 C6 C 0.375136950 -0.101485470 -0.336677240 C7 C 0.366225990 -0.013452190 -0.151730100 C8 C 0.310291120 0.075903360 -0.114941560 C9 C 0.320772930 0.358509250 0.175904270 C10 C 0.306150140 0.447737700 0.356684760 C11 C 0.332113840 0.566618920 0.335237310 C12 C 0.373252140 0.597686670 0.135138440 C13 C 0.387850040 0.508245130 -0.044168680 C14 C 0.361725700 0.389268660 -0.025615230 N1 N 0.327371690 0.140812960 0.105658520 N2 N 0.290809210 0.240055570 0.193992580 O1 O 0.414500850 0.146005140 0.392097090 O2 O 0.261459960 0.092284540 -0.240578570 H1 H 0.506508330 -0.054061270 0.197684540 H2 H 0.524390090 -0.213965700 -0.134222330 H3 H 0.441768270 -0.243150660 -0.468654460 H4 H 0.338369600 -0.113425320 -0.482855740 H5 H 0.274722900 0.423649270 0.514333290 H6 H 0.320521900 0.634932980 0.477118610 H7 H 0.393719990 0.690198340 0.119482150 H8 H 0.419712120 0.531100090 -0.201089170 H9 H 0.372807630 0.320861560 -0.167520570 H10 H 0.273098670 0.221562080 0.367130610 #END data_NPL2016_0K_NOTSAQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8064 _cell_length_b 7.5015 _cell_length_c 11.2155 _cell_angle_alpha 90.0 _cell_angle_beta 113.5124 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.319876220 0.084779180 0.055572260 C1 C 0.229085630 -0.121374900 -0.176309780 C2 C 0.307967240 0.030924360 -0.103161080 C3 C 0.413637460 0.271162690 0.044553540 C4 C 0.153591210 -0.104007030 -0.310299190 C5 C 0.076352280 -0.245812070 -0.381064040 C6 C 0.072257970 -0.405509330 -0.319132690 C7 C 0.224308130 -0.281764990 -0.114529840 C8 C 0.146322740 -0.423011810 -0.185760710 N1 N 0.470317450 0.388562220 0.144886300 N2 N 0.366652940 0.147000230 -0.148384250 N3 N 0.427036910 0.283996890 -0.065570320 H1 H 0.430414940 0.395805130 0.211899880 H2 H 0.283136090 -0.296461240 -0.011028130 H3 H 0.502763470 0.504521450 0.121988040 H4 H 0.157381670 0.020941450 -0.356953870 H5 H 0.011467980 -0.515625630 -0.374540150 H6 H 0.018373880 -0.231385840 -0.484714520 H7 H 0.143824260 -0.546989980 -0.137183200 #END data_NPL2016_0K_NOTSAQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.775 _cell_length_b 7.5241 _cell_length_c 11.2232 _cell_angle_alpha 90.0 _cell_angle_beta 113.64 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.179098620 0.915670620 0.444585220 N1 N 0.029267980 0.611974740 0.355310230 N2 N 0.073749850 0.715110670 0.566318470 N3 N 0.134214570 0.851805060 0.649183570 C1 C 0.086314680 0.728697950 0.455929720 C2 C 0.192098990 0.968408330 0.603717000 C3 C 0.271007910 1.120493880 0.676860940 C4 C 0.346193070 1.103936390 0.811090940 C5 C 0.423449920 1.245647810 0.881782730 C6 C 0.427908450 1.404424440 0.819552860 C7 C 0.354160870 1.421120310 0.685949350 C8 C 0.276118050 1.279994080 0.614796400 H1 H 0.069644590 0.605166700 0.288647030 H2 H -0.002946780 0.495928190 0.377877870 H3 H 0.342168730 0.979676310 0.857970680 H4 H 0.481185410 1.231852770 0.985620510 H5 H 0.488729320 1.514453240 0.874913220 H6 H 0.356949560 1.544371160 0.637132460 H7 H 0.217531880 1.294079270 0.511100340 #END data_NPL2016_0K_NTBZAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3647 _cell_length_b 6.8584 _cell_length_c 14.1434 _cell_angle_alpha 90.0 _cell_angle_beta 91.2645 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.545660760 0.858434570 0.401440380 O2 O 0.811313560 -0.028005400 0.224935890 O3 O 0.974839820 -0.082751300 0.351732110 N1 N 0.665261460 0.793977720 0.546577490 N2 N 0.869948400 0.016055270 0.303598840 C1 C 0.694295250 0.552573870 0.419856380 C2 C 0.663683450 0.511887520 0.323944490 C3 C 0.719628910 0.336511220 0.285403800 C4 C 0.807605900 0.202520260 0.344130340 C5 C 0.841997980 0.239208980 0.439383250 C6 C 0.784096170 0.415010450 0.477006060 C7 C 0.627355980 0.747429140 0.454416020 H1 H 0.594967060 0.620967180 0.281066960 H2 H 0.696215490 0.301601880 0.211635160 H3 H 0.913003550 0.131542260 0.481952160 H4 H 0.811709950 0.441994010 0.551360870 H5 H 0.602626810 0.913253500 0.571760920 H6 H 0.712277290 0.696836050 0.594296380 #END data_NPL2016_0K_NTBZAM10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3611 _cell_length_b 6.8582 _cell_length_c 14.1456 _cell_angle_alpha 90.0 _cell_angle_beta 91.2557 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.545084630 0.858148770 0.401617170 O2 O 0.811353990 -0.027763580 0.224761600 O3 O 0.974004180 -0.083342230 0.351761560 N1 N 0.666429880 0.794495060 0.546461130 N2 N 0.869622310 0.015908060 0.303532840 C1 C 0.694436040 0.552616530 0.419841290 C2 C 0.663960540 0.512097090 0.323918100 C3 C 0.719788040 0.336681680 0.285357510 C4 C 0.807463720 0.202458640 0.344079510 C5 C 0.841652860 0.238940060 0.439352970 C6 C 0.783911630 0.414807680 0.476989670 C7 C 0.627547780 0.747480930 0.454437810 H1 H 0.595416520 0.621315940 0.281047810 H2 H 0.696493260 0.301912700 0.211577000 H3 H 0.912357700 0.131059350 0.481931190 H4 H 0.811285770 0.441583240 0.551372250 H5 H 0.602648910 0.913041040 0.571708510 H6 H 0.713458550 0.697088200 0.594054070 #END data_NPL2016_0K_NTBZAM11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2165 _cell_length_b 10.0402 _cell_length_c 10.2426 _cell_angle_alpha 90.0 _cell_angle_beta 101.661 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247038990 0.570723140 0.508189020 C2 C 0.335623230 0.497730810 0.619605570 C3 C 0.347571920 0.360063640 0.613354510 C4 C 0.267279490 0.296654950 0.494737460 C5 C 0.174823750 0.366240610 0.383304270 C6 C 0.165600350 0.504164660 0.390610690 C7 C 0.239657900 0.719728090 0.523250330 N1 N 0.211508250 0.791447740 0.407318210 N2 N 0.278120150 0.149712250 0.487364940 O1 O 0.256419730 0.771837210 0.632235880 O2 O 0.371514900 0.091569310 0.583379870 O3 O 0.193721780 0.095880770 0.385446150 H1 H 0.393542530 0.551157730 0.710417640 H2 H 0.416853030 0.301390790 0.697613560 H3 H 0.111427110 0.312173080 0.294257370 H4 H 0.090129380 0.559064530 0.305234430 H5 H 0.221932480 0.891319030 0.416530250 H6 H 0.237914910 0.751689180 0.322754470 #END data_NPL2016_0K_NUDGEZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.2234 _cell_length_b 9.7558 _cell_length_c 16.7962 _cell_angle_alpha 84.6775 _cell_angle_beta 89.2056 _cell_angle_gamma 78.4523 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.854143820 0.967466410 0.658757030 O1 O 0.764597530 1.352916590 0.826339870 O2 O 0.297383530 1.380300120 0.809058240 O3 O 0.585708870 1.286206950 0.941612640 O4 O 0.517002590 0.956419230 0.873126260 O5 O 0.934373570 1.164986720 0.913440580 O6 O 0.733040180 1.027593620 0.739718110 O7 O 0.177749210 1.342296210 0.688250820 O8 O 0.803901750 0.773980170 0.891572930 O9 O 1.088000270 0.964835530 0.663900560 O10 O 0.769557160 0.840991580 0.651857840 C1 C 0.671193220 1.264334610 0.779339230 C2 C 0.447573340 1.247267440 0.813426220 C3 C 0.481924380 1.193258480 0.901527030 C4 C 0.632158160 1.047336530 0.910164770 C5 C 0.853617010 1.063388790 0.871739770 C6 C 0.828210420 1.121143080 0.783656620 C7 C 0.790756950 1.297921170 0.907518860 C8 C 0.888823100 1.396957790 0.952447220 C9 C 0.176433100 1.417621110 0.741412390 C10 C 0.047369610 1.565528110 0.741190040 C11 C 0.623276230 0.822060640 0.865084970 C12 C 0.483339790 0.746534320 0.820141080 C13 C 0.734538200 1.101805940 0.584221440 C14 C 0.508633540 1.150920340 0.582920640 C15 C 0.419298570 1.257575860 0.525191440 C16 C 0.551722800 1.313747930 0.468259630 C17 C 0.778294890 1.261747090 0.471031390 C18 C 0.871432740 1.156519210 0.528988810 C19 C 0.453072060 1.427575170 0.404887400 H1 H 0.655407190 1.314770970 0.718496790 H2 H 0.380817250 1.173701750 0.781054520 H3 H 0.325389300 1.192202290 0.931115010 H4 H 0.660914510 1.011584360 0.973314480 H5 H 0.974016230 0.966111970 0.879541630 H6 H 0.987929130 1.131632180 0.759413520 H7 H 0.777767570 1.498950930 0.948336900 H8 H 1.046358180 1.407222240 0.926114580 H9 H 0.911673270 1.355166350 1.014829200 H10 H 0.155887790 1.637833140 0.722509380 H11 H -0.011909850 1.587667990 0.800923930 H12 H -0.088036440 1.581548560 0.698823640 H13 H 0.559100320 0.635613710 0.822929060 H14 H 0.475341240 0.790023840 0.757652480 H15 H 0.317365370 0.761840580 0.844146360 H16 H 0.404291380 1.110677620 0.627367440 H17 H 0.244522880 1.299237000 0.525934490 H18 H 0.883446290 1.305046500 0.427743960 H19 H 1.046891120 1.117822810 0.532262170 H20 H 0.551223500 1.508889510 0.396242840 H21 H 0.286649500 1.477167500 0.420438480 H22 H 0.445288130 1.384289290 0.347389430 #END data_NPL2016_0K_NUDGEZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2411 _cell_length_b 34.7537 _cell_length_c 6.163 _cell_angle_alpha 90.0 _cell_angle_beta 90.8193 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.035498100 0.895836770 0.301983960 O1 O 0.404232440 0.798518140 0.189359740 O2 O 0.537462330 0.792871720 0.509934460 O3 O 0.534386660 0.850873190 0.321366990 O4 O 0.161672010 0.800806390 0.662099470 O5 O 0.151730120 0.867435790 0.427556900 O6 O 0.548220130 0.858477630 0.777691170 O7 O 0.449425530 0.915837360 0.862858520 O8 O -0.096217310 0.890869750 0.423708400 O9 O 0.042059600 0.888672390 0.070010120 O10 O 0.001762980 0.772678230 0.432667250 C1 C 0.279093940 0.790602630 0.523813500 C2 C 0.417710370 0.803880350 0.641279540 C3 C 0.274630680 0.809746130 0.298251120 C4 C 0.531356490 0.810273520 0.302847570 C5 C 0.413751880 0.865324650 0.440666690 C6 C 0.276927960 0.853631880 0.315237210 C7 C 0.660806110 0.797543060 0.176472890 C8 C 0.415965210 0.847633880 0.668128490 C9 C 0.116560200 0.940927750 0.364899650 C10 C 0.700795960 0.903461170 0.951197860 C11 C -0.085905860 0.808339730 0.740115880 C12 C 0.213634540 0.956867220 0.219666570 C13 C 0.551958660 0.894368830 0.862882200 C14 C 0.179335070 0.988198750 0.632156410 C15 C 0.292908320 0.989067520 0.283196760 C16 C 0.277841550 1.004987790 0.489896370 C17 C 0.098916750 0.956162200 0.571880160 C18 C 0.364218230 1.039754320 0.558613240 C19 C 0.025483210 0.791448510 0.593305660 H1 H 0.281927490 0.759487080 0.500826350 H2 H 0.432243360 0.789509820 0.797010380 H3 H 0.183599970 0.799573070 0.201085760 H4 H 0.425489090 0.896447650 0.447073320 H5 H 0.279815900 0.865545030 0.151800620 H6 H 0.758802010 0.806007280 0.264340590 H7 H 0.657767240 0.811135900 0.017266490 H8 H 0.657888420 0.766381090 0.158412570 H9 H 0.322710240 0.857110920 0.759624040 H10 H 0.710059640 0.934302700 0.978230820 H11 H 0.782693620 0.893564210 0.838475630 H12 H 0.718343000 0.888302460 1.104747110 H13 H -0.183535980 0.790833480 0.732843700 H14 H -0.111624540 0.837160970 0.679426130 H15 H -0.044842790 0.810779910 0.906116840 H16 H 0.225612840 0.944418700 0.059975270 H17 H 0.167403280 1.000032260 0.793600030 H18 H 0.368446540 1.001791570 0.170961640 H19 H 0.024308960 0.942870140 0.682878330 H20 H 0.298088000 1.065835470 0.547463810 H21 H 0.458211390 1.043853300 0.455972180 H22 H 0.401965140 1.037036120 0.726650210 #END data_NPL2016_0K_NUJTUI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.6905 _cell_length_b 9.4088 _cell_length_c 13.4067 _cell_angle_alpha 92.948 _cell_angle_beta 102.1929 _cell_angle_gamma 118.5832 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.409251990 0.103431880 0.108739230 S2 S 0.006254340 -0.499357650 -0.163105300 O1 O 0.394274620 -0.200856790 0.413136540 O2 O 0.103816340 0.054806130 0.158758110 O3 O 0.177979670 -0.356353530 -0.325351210 O4 O 0.462800300 -0.635960070 -0.089928210 C1 C 0.327247460 -0.142673510 0.355646440 C2 C 0.177355930 -0.146496650 0.369141370 C3 C 0.112337690 -0.216800240 0.449226650 C4 C -0.028520230 -0.221722880 0.461788750 C5 C -0.105110210 -0.156630380 0.394429180 C6 C -0.040843710 -0.086588240 0.314529860 C7 C 0.100693210 -0.081204150 0.301672700 C8 C 0.168926110 -0.004696490 0.216281830 C9 C 0.318904480 -0.004541630 0.203525800 C10 C 0.394108830 -0.067737960 0.268621480 C11 C 0.545865310 -0.067968380 0.260793700 C12 C 0.244254160 -0.010930700 -0.011189310 C13 C 0.201516030 -0.189783470 -0.034769910 C14 C 0.071257310 -0.279346090 -0.137416100 C15 C 0.186499090 -0.491068210 -0.181178620 C16 C 0.243353150 -0.419534290 -0.271757290 C17 C 0.384061160 -0.427054090 -0.294005910 C18 C 0.441977240 -0.359539830 -0.376876780 C19 C 0.572643110 -0.366657620 -0.398850720 C20 C 0.646255380 -0.440934970 -0.338133570 C21 C 0.589159140 -0.508131920 -0.255451950 C22 C 0.457836250 -0.501468520 -0.233176890 C23 C 0.398097350 -0.572689150 -0.144298920 C24 C 0.257246810 -0.563551650 -0.121656220 C25 C 0.202087810 -0.640017310 -0.031859350 H1 H 0.173992560 -0.266516990 0.500252170 H2 H -0.078952480 -0.276176660 0.524021100 H3 H -0.214865100 -0.160566590 0.404478750 H4 H -0.097683060 -0.035042070 0.261406620 H5 H 0.551974940 -0.074955300 0.180638550 H6 H 0.551009310 -0.169177520 0.293864640 H7 H 0.654156920 0.045981650 0.305326460 H8 H 0.139730510 0.000505230 -0.004952290 H9 H 0.293405000 0.056482930 -0.070889200 H10 H 0.157989680 -0.252893340 0.027812710 H11 H 0.311264500 -0.194761930 -0.037131970 H12 H 0.110483180 -0.225696300 -0.203324220 H13 H -0.040941120 -0.279077160 -0.135980790 H14 H 0.382682200 -0.302843320 -0.422789440 H15 H 0.617366240 -0.314502830 -0.463321640 H16 H 0.748104150 -0.446264560 -0.355499560 H17 H 0.644112210 -0.566217540 -0.207111200 H18 H 0.170600000 -0.565145040 0.012875290 H19 H 0.296967190 -0.656005000 0.016906740 H20 H 0.092508440 -0.761391410 -0.059202220 #END data_NPL2016_0K_NUJTUI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.7892 _cell_length_b 8.3462 _cell_length_c 18.1774 _cell_angle_alpha 90.0 _cell_angle_beta 105.0307 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.326159620 1.282334680 0.068497260 S2 S 0.186907730 1.349937090 0.229200330 O1 O 0.328857720 1.889613180 0.043378190 O2 O 0.399932070 1.375647370 0.210830340 O3 O 0.140149800 1.059990190 0.143662360 O4 O 0.073962170 1.598732280 -0.006126760 C1 C 0.345503660 1.772888290 0.081563490 C2 C 0.383902450 1.790736320 0.153598540 C3 C 0.401618110 1.942968980 0.177423010 C4 C 0.437385020 1.960696620 0.244891060 C5 C 0.455586420 1.826595600 0.288910980 C6 C 0.438010000 1.674772680 0.265477000 C7 C 0.402137180 1.656361370 0.197715630 C8 C 0.383751000 1.493112550 0.173082490 C9 C 0.344478220 1.479063310 0.101019860 C10 C 0.327025520 1.608262470 0.057172660 C11 C 0.288620650 1.598439230 -0.016335940 C12 C 0.303372050 1.205172120 0.147458150 C13 C 0.265058440 1.312981730 0.165965460 C14 C 0.236065760 1.225450750 0.212916190 C15 C 0.144766190 1.343804370 0.138158690 C16 C 0.125483850 1.182431880 0.108934940 C17 C 0.087724890 1.175846820 0.035452300 C18 C 0.069908440 1.027292310 0.005763080 C19 C 0.034309700 1.019566050 -0.062411510 C20 C 0.016328290 1.159972010 -0.101262860 C21 C 0.033964490 1.308156650 -0.071938810 C22 C 0.069707350 1.316427810 -0.003509100 C23 C 0.088775030 1.474774530 0.027338040 C24 C 0.127540070 1.480726540 0.100414460 C25 C 0.144705750 1.646116420 0.125416490 H1 H 0.386858940 2.044923420 0.142306140 H2 H 0.451171390 2.078892360 0.263336370 H3 H 0.483500080 1.840826340 0.341457700 H4 H 0.451519770 1.568900980 0.298503170 H5 H 0.302346940 1.541031150 -0.060548750 H6 H 0.276078580 1.718032560 -0.035503180 H7 H 0.258742790 1.524634320 -0.009389820 H8 H 0.288056360 1.089191640 0.126019560 H9 H 0.333713760 1.185189510 0.196592950 H10 H 0.240483080 1.353356860 0.112680210 H11 H 0.281595610 1.420388770 0.196000840 H12 H 0.258047290 1.197958100 0.270133300 H13 H 0.220594540 1.113890190 0.186701210 H14 H 0.084340900 0.920277170 0.037047950 H15 H 0.020455420 0.904219730 -0.085400510 H16 H -0.011441240 1.153431380 -0.154382080 H17 H 0.020708470 1.418810800 -0.100902170 H18 H 0.175904770 1.643360220 0.174206730 H19 H 0.116024970 1.713721530 0.140772290 H20 H 0.152828380 1.710880390 0.078060300 #END data_NPL2016_0K_OBIDOS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4368 _cell_length_b 10.0942 _cell_length_c 15.1325 _cell_angle_alpha 83.5367 _cell_angle_beta 82.006 _cell_angle_gamma 84.354 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.007296980 0.837588110 0.166722180 Cl2 Cl 0.403047740 0.852328630 0.120523900 Cl3 Cl 0.154533300 1.094370230 0.102549350 C1 C 0.193335170 0.940076160 0.167089340 C2 C 0.209575620 0.963605730 0.266641580 C3 C 0.300286120 0.836987000 0.404653730 C4 C 0.253890450 0.936048160 0.463055200 C5 C 0.319928780 0.916196040 0.545292030 C6 C 0.427204270 0.802521310 0.572407540 C7 C 0.469502120 0.703985090 0.513829560 C8 C 0.407150350 0.720911060 0.430537890 O1 O 0.200257440 1.074737060 0.289242390 O2 O 0.164964390 1.115447400 0.585487510 O3 O 0.342241060 1.007622700 0.676538800 N1 N 0.236952380 0.847126080 0.320142610 N2 N 0.271955580 1.021722710 0.607297200 H1 H 0.248823620 0.760380340 0.291705380 H2 H 0.171167980 1.026281660 0.445359480 H3 H 0.474756290 0.793200120 0.637254250 H4 H 0.552405720 0.613793160 0.532884750 H5 H 0.442495450 0.644245670 0.384834370 Cl4 Cl 0.063035430 0.324197580 0.425883610 Cl5 Cl -0.109610800 0.351465410 0.260609790 Cl6 Cl -0.096760810 0.585405040 0.356555030 C9 C 0.022677020 0.434110220 0.326184050 C10 C 0.213674370 0.461909440 0.271342440 C11 C 0.460801890 0.347787840 0.172586850 C12 C 0.532945630 0.462682540 0.126949970 C13 C 0.686955910 0.446251950 0.064731740 C14 C 0.771033010 0.322319960 0.044893330 C15 C 0.698147860 0.209106120 0.091665760 C16 C 0.544602980 0.221399860 0.154868800 O4 O 0.267527120 0.571699830 0.263334320 O5 O 0.723680590 0.672997590 0.049023800 O6 O 0.858239730 0.554556240 -0.056200810 N3 N 0.300803390 0.352084910 0.234600190 N4 N 0.761399730 0.567972730 0.015000380 H6 H 0.242671260 0.264757200 0.249662290 H7 H 0.474756810 0.561570800 0.140347860 H8 H 0.888840810 0.316385390 -0.005479320 H9 H 0.761132500 0.110633170 0.078781620 H10 H 0.488662300 0.132475910 0.190911200 #END data_NPL2016_0K_OBIDOS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.3246 _cell_length_b 10.167 _cell_length_c 19.8951 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860882620 0.914304560 0.290002240 C2 C 0.748680750 0.946276120 0.333850230 C3 C 0.590208060 0.831504440 0.396291770 C4 C 0.568316400 0.715012740 0.431698720 C5 C 0.469276310 0.703423550 0.472465200 C6 C 0.391251190 0.808158000 0.479425320 C7 C 0.415527180 0.922799210 0.444180820 C8 C 0.512887150 0.937661060 0.402545550 Cl1 Cl 0.820297240 0.807122580 0.221324960 Cl2 Cl 0.922650670 1.060960650 0.258167660 Cl3 Cl 0.967495880 0.830981740 0.342765160 N1 N 0.332758850 1.035161810 0.450552340 N2 N 0.691442660 0.835964320 0.355065630 O1 O 0.720238820 1.058073000 0.345141720 O2 O 0.348798470 1.129955570 0.413966350 O3 O 0.253351660 1.025187310 0.491898410 H1 H 0.629434730 0.633354600 0.427195890 H2 H 0.453322950 0.612495750 0.499286880 H3 H 0.314004960 0.803019070 0.511132710 H4 H 0.527646100 1.029246730 0.376660250 H5 H 0.727798970 0.747825280 0.344311210 #END data_NPL2016_0K_OCRSOL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,2/3+z 3 -x+y,-x,1/3+z _cell_length_a 16.7929 _cell_length_b 16.7929 _cell_length_c 5.7452 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112263410 0.166707740 0.488376620 C2 C 0.114460400 0.239097760 0.361187600 C3 C 0.178278870 0.328600140 0.427093770 C4 C 0.238499360 0.346869870 0.612791260 C5 C 0.235193430 0.274125950 0.736394250 C6 C 0.172018510 0.183936660 0.674183360 C7 C 0.049106660 0.218322210 0.161374240 O1 O 0.048857720 0.079242670 0.420361510 H1 H 0.180718830 0.385205030 0.330057660 H2 H 0.287405080 0.417224020 0.659881210 H3 H 0.281460820 0.286976830 0.881156990 H4 H 0.169041480 0.126761370 0.770140430 H5 H 0.056166740 0.036893560 0.518621720 H6 H 0.056878130 0.175116570 0.031379990 H7 H 0.060953240 0.281587300 0.077257130 H8 H -0.022380430 0.180359340 0.220291000 C8 C 0.497850790 0.226296150 0.137058390 C9 C 0.430641860 0.228172650 0.278235350 C10 C 0.338809530 0.165869930 0.228748750 C11 C 0.313317090 0.103253060 0.045705170 C12 C 0.381015860 0.102530030 -0.091942360 C13 C 0.473388570 0.164101890 -0.046273360 C14 C 0.459162690 0.296050840 0.475045670 O2 O 0.587733880 0.288275140 0.189015230 H9 H 0.286159500 0.166559910 0.336756150 H10 H 0.241312940 0.055614840 0.011545170 H11 H 0.362531530 0.054348710 -0.234884970 H12 H 0.526646260 0.163933610 -0.153269230 H13 H 0.626070780 0.278126140 0.082634990 H14 H 0.399320030 0.286569050 0.572786440 H15 H 0.496401700 0.366791760 0.410506870 H16 H 0.505602490 0.288464580 0.594626360 C15 C 0.417590160 0.836241360 0.559932710 C16 C 0.408994680 0.893311960 0.395689790 C17 C 0.470018660 0.987552330 0.410625860 C18 C 0.537921200 1.025043890 0.581694710 C19 C 0.545318230 0.967243390 0.742522130 C20 C 0.485079930 0.872741870 0.731746860 C21 C 0.335523520 0.851875230 0.212027610 O3 O 0.356713700 0.743718040 0.541960630 H17 H 0.464076160 1.032448990 0.284692700 H18 H 0.584435370 1.098618900 0.588782190 H19 H 0.597654070 0.995122280 0.876684830 H20 H 0.490383400 0.827193160 0.857167740 H21 H 0.373320120 0.713217950 0.657945390 H22 H 0.343882480 0.802754840 0.104660000 H23 H 0.337699650 0.905120220 0.098898340 H24 H 0.267116850 0.813917440 0.290356820 #END data_NPL2016_0K_OCRSOL02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.0989 _cell_length_b 4.8282 _cell_length_c 20.1723 _cell_angle_alpha 90.0 _cell_angle_beta 93.4841 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.479705880 0.491806850 0.825220150 C2 C 0.496873390 0.614944160 0.888277930 C3 C 0.672028350 0.535396710 0.931752380 C4 C 0.824143460 0.336968020 0.914251200 C5 C 0.802875400 0.215522030 0.851688300 C6 C 0.630791940 0.293620400 0.807053890 C7 C 0.330272510 0.826557180 0.906909000 O1 O 0.307118920 0.573835620 0.782584530 H1 H 0.687991750 0.630012290 0.980591870 H2 H 0.957957350 0.278315290 0.949207660 H3 H 0.919828250 0.061129440 0.837264540 H4 H 0.614322640 0.202804750 0.757763490 H5 H 0.267492890 0.420063270 0.753976090 H6 H 0.309806310 0.988609960 0.869244500 H7 H 0.378697710 0.922275940 0.954566090 H8 H 0.168529230 0.731467590 0.910581400 #END data_NPL2016_0K_ODAJIM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.7518 _cell_length_b 7.7412 _cell_length_c 14.1273 _cell_angle_alpha 93.5648 _cell_angle_beta 71.7266 _cell_angle_gamma 94.5789 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.149987430 0.467040360 0.609788840 O2 O -0.164557390 0.455578160 0.958691050 O3 O -0.240659250 0.785771680 0.963276530 O4 O -0.149484930 0.961572280 0.789708050 O5 O 0.021769400 0.959553710 0.595623480 O6 O 0.225946450 0.805465740 0.432066170 O7 O 0.644076880 0.125517830 0.211968070 C1 C 0.211633040 0.547732640 0.520469470 C2 C 0.164477330 0.712618680 0.515705640 C3 C 0.058545010 0.807412210 0.603733000 C4 C -0.101082410 0.798375470 0.786633860 C5 C -0.150377380 0.707634740 0.873976220 C6 C -0.104156400 0.533713620 0.870344900 C7 C -0.003220940 0.452775720 0.781318390 C8 C 0.048152560 0.546828350 0.695101010 C9 C -0.001839010 0.716472320 0.694936160 C10 C -0.116529370 0.283172260 0.962516390 C11 C -0.434397200 0.774327150 0.985617690 C12 C 0.323412990 0.437789440 0.440619650 C13 C 0.363526720 0.273643620 0.461631780 C14 C 0.469237550 0.165429090 0.387658110 C15 C 0.537547760 0.219619440 0.289556640 C16 C 0.499170080 0.383345640 0.267487640 C17 C 0.394432430 0.490732510 0.341364270 C18 C 0.669931750 -0.048960210 0.227559140 H1 H -0.100638410 1.001297020 0.720752060 H2 H 0.153341350 0.906295860 0.445430590 H3 H 0.036475040 0.321393440 0.777157580 H4 H -0.174726890 0.248918310 1.040145490 H5 H 0.031396030 0.276032310 0.939659930 H6 H -0.173532590 0.193075430 0.915558110 H7 H -0.488664640 0.837683420 1.058930110 H8 H -0.487306050 0.638696330 0.988154620 H9 H -0.474322410 0.841346640 0.930555420 H10 H 0.311355100 0.230111070 0.537142750 H11 H 0.497221620 0.040094000 0.407150310 H12 H 0.553853790 0.423570320 0.191205110 H13 H 0.366739170 0.616475350 0.322816480 H14 H 0.752072990 -0.100871550 0.155619830 H15 H 0.539759630 -0.125319710 0.252339230 H16 H 0.742931400 -0.055852210 0.282082020 #END data_NPL2016_0K_ODAJIM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 1/4+y,1/4-x,1/4+z 4 -x,1/2-y,+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 3/4+y,3/4-x,3/4+z 8 1/2-x,-y,1/2+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 3/4-y,3/4+x,3/4-z 12 +x,1/2+y,-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/4-y,1/4+x,1/4-z 16 1/2+x,+y,1/2-z _cell_length_a 17.3068 _cell_length_b 17.3068 _cell_length_c 20.8905 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.384465930 0.493777680 0.031599280 O2 O 0.314502230 0.318619490 0.197880860 O3 O 0.392648770 0.403734960 0.284895380 O4 O 0.472496350 0.530918250 0.247158490 O5 O 0.507236090 0.628019700 0.153307110 O6 O 0.513399160 0.659043890 0.030296210 O7 O 0.371095900 0.607428360 -0.254139850 C1 C 0.423691220 0.556831200 0.008528890 C2 C 0.469564470 0.598352480 0.049127120 C3 C 0.470153240 0.583370540 0.117368920 C4 C 0.432394940 0.490950090 0.203478170 C5 C 0.392230450 0.424936400 0.221951960 C6 C 0.351392670 0.381981700 0.175287600 C7 C 0.349080790 0.405028190 0.111285060 C8 C 0.388514090 0.471767670 0.093955520 C9 C 0.430067450 0.515492470 0.138536200 C10 C 0.269140760 0.274106910 0.154678310 C11 C 0.435650260 0.335297860 0.299392460 C12 C 0.410361320 0.569281580 -0.059704600 C13 C 0.372516620 0.512794410 -0.096179170 C14 C 0.358568160 0.523061740 -0.161112930 C15 C 0.382777120 0.590930010 -0.191337630 C16 C 0.420512490 0.647909550 -0.155477050 C17 C 0.434330150 0.637370460 -0.090948520 C18 C 0.342115360 0.548039420 -0.294554700 H1 H 0.493896560 0.576380640 0.224964130 H2 H 0.530987390 0.683370290 0.069782890 H3 H 0.317502510 0.373486130 0.075244390 H4 H 0.245718480 0.226743300 0.182884180 H5 H 0.304440570 0.250728140 0.115745630 H6 H 0.221804230 0.308448020 0.134764680 H7 H 0.432200750 0.328140980 0.351114390 H8 H 0.496199220 0.342118290 0.285268890 H9 H 0.410790750 0.284797820 0.275769410 H10 H 0.353542860 0.460080210 -0.073321430 H11 H 0.329295180 0.478021430 -0.187521710 H12 H 0.438597360 0.700221820 -0.179626800 H13 H 0.463965720 0.681702740 -0.064212630 H14 H 0.339188680 0.573076270 -0.342274050 H15 H 0.284078260 0.529891000 -0.280028560 H16 H 0.380659360 0.497865170 -0.294901310 #END data_NPL2016_0K_ODASAO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1556 _cell_length_b 12.9746 _cell_length_c 20.3073 _cell_angle_alpha 90.0 _cell_angle_beta 93.7915 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.230807160 0.519896380 0.202521480 S1 S 0.431705830 0.499156940 0.271581220 O1 O 0.334684970 0.404978950 0.300088420 O2 O 0.696070950 0.510234800 0.251779620 O3 O 0.258371590 0.953422400 0.055603410 O4 O 0.606319900 0.880479950 0.013586800 C1 C 0.160271030 0.864769450 0.440911060 C2 C 0.233059030 0.772912630 0.400678250 C3 C 0.437570750 0.778897840 0.358890160 C4 C 0.503104230 0.695293560 0.320567960 C5 C 0.361541220 0.604352720 0.324306560 C6 C 0.157987300 0.595743860 0.365744550 C7 C 0.095781820 0.680149140 0.403748400 C8 C 0.273925600 0.608910090 0.163890170 C9 C 0.116655860 0.696078000 0.168335260 C10 C 0.161423090 0.782780030 0.130722130 C11 C 0.368305890 0.783704590 0.089572440 C12 C 0.527982850 0.696950810 0.086209140 C13 C 0.480919240 0.609583250 0.122832760 C14 C 0.427604160 0.874740930 0.048946180 H1 H 0.044800060 0.510683340 0.214841930 H2 H 0.312952920 1.010088760 0.028832200 H3 H 0.067013860 0.841230300 0.485219890 H4 H 0.023691080 0.914571690 0.412186340 H5 H 0.330597620 0.911231500 0.455902670 H6 H 0.547748060 0.849821140 0.356464120 H7 H 0.662628000 0.699480420 0.288638950 H8 H 0.055060050 0.523382930 0.369027750 H9 H -0.060452340 0.673720140 0.436728000 H10 H -0.039052490 0.695665680 0.201686200 H11 H 0.039560360 0.850220510 0.133681500 H12 H 0.687236450 0.699369260 0.054095360 H13 H 0.602472050 0.541934690 0.120778260 #END data_NPL2016_0K_ODASAO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.0722 _cell_length_b 6.9693 _cell_length_c 20.1953 _cell_angle_alpha 81.6755 _cell_angle_beta 82.4788 _cell_angle_gamma 73.2354 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062111830 0.790206990 0.338571910 C2 C -0.154789300 0.966938860 0.331631850 C3 C -0.167420950 1.126470570 0.366859760 C4 C 0.039524750 1.112216890 0.408164620 C5 C 0.255997760 0.935055960 0.415050530 C6 C 0.265886740 0.773664640 0.380935940 C7 C 0.014617510 1.286417410 0.445355430 C8 C 0.132141920 0.787162660 0.172964280 C9 C -0.049876860 0.758387760 0.131874560 C10 C -0.183023200 0.920379760 0.088302500 C11 C -0.138512290 1.110397160 0.085670810 C12 C 0.046550070 1.134364900 0.127432120 C13 C 0.182337190 0.974289380 0.171149110 C14 C -0.287721230 1.286327510 0.039344070 N1 N 0.073364480 0.622306160 0.304591220 O1 O 0.549492870 0.613102080 0.246602000 O2 O 0.267670920 0.397910770 0.212912420 O3 O 0.241941100 1.266458950 0.476991850 O4 O -0.183570190 1.432385780 0.447531840 S1 S 0.289941390 0.584861070 0.232653660 H1 H -0.311064210 0.978526800 0.298307770 H2 H -0.334707150 1.263945840 0.362766500 H3 H 0.413839860 0.924152860 0.447667880 H4 H 0.430538030 0.635090710 0.385839430 H5 H -0.080953280 0.610517600 0.133302950 H6 H -0.322524080 0.898586610 0.055525930 H7 H 0.085756220 1.280114320 0.125474370 H8 H 0.328088610 0.992164720 0.202794080 H9 H -0.363154520 1.235956030 -0.001415390 H10 H -0.153043700 1.380736160 0.017293690 H11 H -0.466477240 1.381832950 0.066771540 H12 H 0.208240290 1.381520450 0.501686690 H13 H -0.113979090 0.608833930 0.297092840 #END data_NPL2016_0K_ODEFOT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.4941 _cell_length_b 10.8822 _cell_length_c 15.5571 _cell_angle_alpha 71.7176 _cell_angle_beta 75.3459 _cell_angle_gamma 77.9291 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841471260 0.824415100 0.719087470 C2 C 0.551936040 0.871971650 0.713339020 C3 C 0.584286050 0.799256060 0.640150610 C4 C 0.753724920 0.810578860 0.580980030 C5 C 0.791360820 0.804393180 0.490284860 C6 C 0.952130070 0.812497830 0.439512280 C7 C 1.075515660 0.824674460 0.478550950 C8 C 1.040630490 0.828320540 0.570738430 C9 C 0.877145280 0.823850800 0.621770300 C10 C 0.395811940 0.846659100 0.785259570 O1 O 0.948441620 0.817155670 0.760993210 O2 O 0.684173130 0.832182930 0.764719370 O3 O 1.163874730 0.835926010 0.607189490 H1 H 0.550394520 0.976899150 0.679545250 H2 H 0.490680360 0.837853150 0.597824620 H3 H 0.572379990 0.695901040 0.674548910 H4 H 0.696380410 0.794056560 0.458886180 H5 H 0.981048520 0.808732030 0.368319280 H6 H 1.200606420 0.829605080 0.440135110 H7 H 1.117077150 0.830702320 0.672890590 H8 H 0.398680560 0.742098920 0.819362180 H9 H 0.288792400 0.881297980 0.752734320 H10 H 0.382994600 0.897459530 0.837494590 C11 C 0.407854370 0.436664660 0.311553830 C12 C 0.117634960 0.488915760 0.309286860 C13 C 0.145449860 0.418419440 0.235277330 C14 C 0.310452980 0.437510960 0.172378700 C15 C 0.340231630 0.447227390 0.078928260 C16 C 0.498029860 0.462716700 0.025415640 C17 C 0.625753630 0.466960780 0.064275370 C18 C 0.598383080 0.455799990 0.158935120 C19 C 0.437910400 0.444371960 0.212856010 C20 C -0.039004190 0.467133320 0.381316120 O4 O 0.518135270 0.424331610 0.352368940 O5 O 0.251806670 0.443665580 0.359389040 O6 O 0.725423360 0.457418590 0.194655140 H11 H 0.119972780 0.593659430 0.276100470 H12 H 0.047027810 0.455177510 0.196175600 H13 H 0.139917460 0.314004360 0.268809240 H14 H 0.241958240 0.442649560 0.047667680 H15 H 0.521059890 0.471167150 -0.047865920 H16 H 0.748527080 0.477443250 0.023604730 H17 H 0.682642710 0.445168740 0.261495490 H18 H -0.040510320 0.362909690 0.415438040 H19 H -0.145827320 0.505297630 0.348840670 H20 H -0.048169450 0.516955070 0.433650800 C21 C 0.935114760 0.146724180 0.875678420 C22 C 0.643471420 0.196449580 0.876312880 C23 C 0.669029830 0.128605390 0.800995750 C24 C 0.835028600 0.143811130 0.738366010 C25 C 0.864851930 0.146569830 0.646067180 C26 C 1.023177800 0.157509450 0.592260690 C27 C 1.151578410 0.164105490 0.629728150 C28 C 1.124357670 0.159637420 0.723252140 C29 C 0.963557360 0.151783770 0.777567900 C30 C 0.489913940 0.170179120 0.950148770 O7 O 1.046306320 0.136722590 0.915336730 O8 O 0.779970280 0.151761770 0.924665940 O9 O 1.252109050 0.163125520 0.757733990 H21 H 0.642801910 0.301786020 0.844672910 H22 H 0.571156160 0.168885620 0.761687140 H23 H 0.659543360 0.024481550 0.833439090 H24 H 0.765892630 0.140524990 0.615870150 H25 H 1.046112550 0.160488050 0.519891980 H26 H 1.274759290 0.171311350 0.588870370 H27 H 1.209557570 0.153439950 0.824369590 H28 H 0.491078920 0.065162240 0.981746750 H29 H 0.380601910 0.208935520 0.919906320 H30 H 0.482871860 0.216720920 1.003987580 C31 C 0.341341620 0.486347960 0.759390060 C32 C 0.456556070 0.427607860 0.615492940 C33 C 0.305294110 0.505162170 0.578405220 C34 C 0.155266980 0.497016700 0.655033120 C35 C 0.000588440 0.495289860 0.641782970 C36 C -0.133846690 0.490069670 0.716002060 C37 C -0.115482390 0.486766960 0.802623710 C38 C 0.040268050 0.487288480 0.817530560 C39 C 0.177215250 0.490063010 0.743177340 C40 C 0.616814950 0.446184190 0.546041560 O10 O 0.363967790 0.497894010 0.830840280 O11 O 0.473090110 0.469957790 0.692630450 O12 O 0.053643790 0.484941360 0.901936860 H31 H 0.442015940 0.323915990 0.642721650 H32 H 0.288867790 0.468294030 0.523976950 H33 H 0.325440020 0.607463310 0.546926130 H34 H -0.016107120 0.499112740 0.574169810 H35 H -0.254921380 0.488977070 0.705536420 H36 H -0.218997400 0.483948820 0.860179140 H37 H 0.169284930 0.493070820 0.897110900 H38 H 0.631030180 0.549674330 0.520478330 H39 H 0.618790980 0.410289810 0.487523760 H40 H 0.720557480 0.392722640 0.578111300 C41 C 0.852896560 0.137279970 0.335296070 C42 C 0.976688970 0.077268630 0.192825980 C43 C 0.814338690 0.127642690 0.160660580 C44 C 0.671572570 0.107454860 0.241465610 C45 C 0.521042950 0.085803460 0.234179570 C46 C 0.392507010 0.070132470 0.311704210 C47 C 0.412054330 0.077364270 0.395563390 C48 C 0.562627440 0.101102290 0.403919830 C49 C 0.694760370 0.113033070 0.326498920 C50 C 1.126262400 0.112506830 0.117848050 O13 O 0.872110600 0.160914510 0.403480520 O14 O 0.982872650 0.133475930 0.265318700 O15 O 0.575975200 0.110949300 0.485326240 H41 H 0.986259390 -0.028790020 0.223354350 H42 H 0.807185840 0.078022880 0.110919270 H43 H 0.810844580 0.232178360 0.124530920 H44 H 0.503349990 0.080968510 0.168807110 H45 H 0.275092830 0.052349150 0.306073670 H46 H 0.312801150 0.066760930 0.455617540 H47 H 0.687568430 0.132056590 0.476190570 H48 H 1.116909010 0.218432850 0.088651130 H49 H 1.136013540 0.067692220 0.062577630 H50 H 1.237765260 0.077950510 0.146114510 C51 C 0.809934330 0.769349400 0.187032900 C52 C 0.925633490 0.729039260 0.037267580 C53 C 0.771276980 0.805030240 0.002875420 C54 C 0.622544620 0.792363530 0.080361980 C55 C 0.466666620 0.797586020 0.065800130 C56 C 0.332511130 0.788848080 0.140265290 C57 C 0.352193280 0.775468930 0.228527730 C58 C 0.508873000 0.769683590 0.244672880 C59 C 0.645559920 0.776698210 0.169833390 C60 C 1.083599400 0.756635240 -0.032543360 O16 O 0.833435440 0.770552780 0.261087280 O17 O 0.940851300 0.763440220 0.117828380 O18 O 0.523317620 0.757974870 0.330643690 H51 H 0.916483330 0.624310460 0.059657110 H52 H 0.755134050 0.769913550 -0.052449990 H53 H 0.787413590 0.908397130 -0.026961940 H54 H 0.449034850 0.808898430 -0.002999380 H55 H 0.210646080 0.792936010 0.128734610 H56 H 0.249021510 0.769610450 0.286432010 H57 H 0.639603060 0.762572930 0.327201300 H58 H 1.098525260 0.859004450 -0.047541820 H59 H 1.081741980 0.736070780 -0.096627020 H60 H 1.189206580 0.696032850 -0.005187940 #END data_NPL2016_0K_ODEFOT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 15.4862 _cell_length_b 7.379 _cell_length_c 7.6762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.588525050 0.385899670 0.538748380 O2 O 0.634026710 0.111882670 0.470340900 O3 O 0.793821680 0.016280450 0.516578030 C1 C 0.652658200 0.264650080 0.519061170 C2 C 0.741707200 0.322157120 0.555196850 C3 C 0.808439440 0.190922260 0.552934510 C4 C 0.893325490 0.245458930 0.588072070 C5 C 0.911258480 0.426039830 0.620580560 C6 C 0.845953300 0.557137510 0.619057960 C7 C 0.761466850 0.505496240 0.586702250 C8 C 0.688198750 0.639294030 0.578188890 C9 C 0.604535490 0.550939510 0.637517370 C10 C 0.525152120 0.668240510 0.613753400 H1 H 0.731634370 0.005835200 0.490619150 H2 H 0.943548550 0.143460630 0.586987060 H3 H 0.977269700 0.466534470 0.646964980 H4 H 0.861178110 0.698207480 0.643350730 H5 H 0.680272300 0.687897090 0.444043700 H6 H 0.701691040 0.757354860 0.659649070 H7 H 0.611058870 0.510393180 0.774262940 H8 H 0.467808010 0.598492250 0.661879830 H9 H 0.515767520 0.700038570 0.476092960 H10 H 0.532539320 0.794858420 0.686071890 #END data_NPL2016_0K_OGILIA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4715 _cell_length_b 6.2781 _cell_length_c 17.2145 _cell_angle_alpha 90.0 _cell_angle_beta 88.9191 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.055683720 0.583558200 0.123081270 O2 O 0.343889820 1.428076210 0.247611870 O3 O 0.486379190 1.437295800 0.136798330 N1 N 0.128862970 0.761416810 0.134781920 N2 N 0.380257340 1.355395790 0.183137150 C1 C 0.147764660 0.836934350 0.207880600 C2 C 0.228176050 1.031744510 0.221716740 C3 C 0.293585780 1.155173480 0.161501730 C4 C 0.277425210 1.084726960 0.083130530 C5 C 0.334358490 1.197545600 0.015632340 C6 C 0.307447270 1.115025340 -0.057219570 C7 C 0.223538150 0.916379930 -0.067224550 C8 C 0.166014760 0.802007780 -0.003447900 C9 C 0.191933080 0.884825280 0.071225690 H1 H 0.095963920 0.732613700 0.252752140 H2 H 0.239676010 1.087918540 0.280712300 H3 H 0.400247820 1.348743200 0.022543370 H4 H 0.352084730 1.204955860 -0.107684570 H5 H 0.203962290 0.853820820 -0.125068150 H6 H 0.100378750 0.649358970 -0.007923340 #END data_NPL2016_0K_OGILIA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 5.1018 _cell_length_b 6.2802 _cell_length_c 25.5385 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.772794910 0.706111450 0.099323650 O2 O 1.144430530 1.577004300 0.194365200 O3 O 0.770622110 1.518023520 0.231765830 N1 N 0.816501960 0.882216280 0.121352130 N2 N 0.945561560 1.470501110 0.200991590 C1 C 0.671220640 0.945614520 0.162915620 C2 C 0.717218560 1.138223700 0.187615830 C3 C 0.913836980 1.272698780 0.171097090 C4 C 1.073242000 1.215360340 0.127296960 C5 C 1.278463310 1.338659140 0.105153250 C6 C 1.415553480 1.266869920 0.062266050 C7 C 1.357983380 1.069227840 0.038984660 C8 C 1.160581170 0.944827100 0.059053970 C9 C 1.018544620 1.016437300 0.102698420 H1 H 0.521456920 0.833801430 0.174480040 H2 H 0.596802840 1.184264330 0.220492680 H3 H 1.325622970 1.489562000 0.122755230 H4 H 1.570831280 1.364944620 0.046270290 H5 H 1.468460390 1.015292110 0.005295200 H6 H 1.107836980 0.792290630 0.042620890 #END data_NPL2016_0K_ONITAN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3555 _cell_length_b 10.0883 _cell_length_c 15.3665 _cell_angle_alpha 90.0 _cell_angle_beta 104.5168 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.547399670 0.685426530 0.519847830 N2 N 0.333573320 0.913502410 0.447420960 C1 C 0.490864750 0.707117110 0.430171240 C2 C 0.384494530 0.813087150 0.391927410 C3 C 0.326854960 0.827407530 0.298592710 C4 C 0.371912840 0.738578650 0.240894280 C5 C 0.477638600 0.633486940 0.277199270 C6 C 0.535204730 0.618245120 0.368809750 O1 O 0.381595700 0.903571940 0.530280280 O2 O 0.244950800 1.004144350 0.410289330 H1 H 0.639920280 0.620035910 0.540635470 H2 H 0.526104230 0.755587750 0.562327670 H3 H 0.246643150 0.910474340 0.274072370 H4 H 0.326736000 0.750126930 0.168909250 H5 H 0.514864450 0.562810410 0.232890120 H6 H 0.616129670 0.536136650 0.395946960 N3 N 0.040066940 0.183433670 0.495652160 N4 N -0.109739200 0.412919500 0.565087630 C7 C 0.073263760 0.211912740 0.584813350 C8 C 0.001690600 0.318964640 0.621737410 C9 C 0.037715810 0.340309930 0.714738450 C10 C 0.144529200 0.257777120 0.773364540 C11 C 0.217421950 0.151783530 0.738331810 C12 C 0.182862300 0.129551250 0.647069130 O3 O -0.142684110 0.398093360 0.482432110 O4 O -0.166791300 0.503350640 0.601105660 H7 H 0.115111610 0.119806480 0.474613450 H8 H -0.025869920 0.250327390 0.452360440 H9 H -0.021025980 0.423638430 0.738241280 H10 H 0.171754160 0.274839130 0.845086960 H11 H 0.302090190 0.085964710 0.783371310 H12 H 0.239332920 0.046796380 0.620935540 #END data_NPL2016_0K_ONITAN03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0672 _cell_length_b 3.8682 _cell_length_c 23.4694 _cell_angle_alpha 90.0 _cell_angle_beta 97.0114 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.738533170 0.484906570 0.453739650 O2 O 0.854302760 0.165775790 0.493644620 N1 N 0.743256540 0.726886210 0.349522950 N2 N 0.819240990 0.354600370 0.454792510 C1 C 0.834569960 0.609560300 0.358030880 C2 C 0.895466640 0.659944310 0.314926380 C3 C 0.988958010 0.546365360 0.321650020 C4 C 1.027690390 0.373890370 0.371769000 C5 C 0.970244400 0.317526730 0.414386710 C6 C 0.875187660 0.433488920 0.408294510 H1 H 0.866540270 0.793032710 0.275965710 H2 H 1.032915450 0.591936550 0.287544850 H3 H 1.101213790 0.285675340 0.376905790 H4 H 0.996221860 0.182686250 0.453516100 H5 H 0.701474530 0.701271340 0.381216600 H6 H 0.719342240 0.848061350 0.312699200 O3 O 0.765295600 0.106425020 0.199949900 O4 O 0.648126230 0.144161310 0.251340540 N3 N 0.750448650 0.364305050 0.095758380 N4 N 0.683320310 0.200230970 0.207044860 C7 C 0.661406000 0.449835860 0.107522420 C8 C 0.597685420 0.620162450 0.065219470 C9 C 0.507492830 0.721534890 0.075524990 C10 C 0.474902780 0.658243410 0.128724060 C11 C 0.534618070 0.489907920 0.170700470 C12 C 0.626659690 0.386077280 0.160874090 H7 H 0.622034200 0.671592020 0.023954420 H8 H 0.461339230 0.851715050 0.041836530 H9 H 0.404028100 0.738371810 0.136671610 H10 H 0.512649580 0.431971680 0.212178910 H11 H 0.791460530 0.214020090 0.123995040 H12 H 0.766530540 0.386302240 0.055342920 #END data_NPL2016_0K_OPOXAZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5543 _cell_length_b 5.7574 _cell_length_c 15.4818 _cell_angle_alpha 90.0 _cell_angle_beta 91.452 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351429140 0.098483990 0.269838810 C2 C 0.229260990 -0.044514170 0.241383700 C3 C 0.183982180 -0.233187260 0.290827830 C4 C 0.167772540 -0.759979080 0.512654990 C5 C 0.267207640 -0.566676420 0.499276830 C6 C 0.214248870 -0.478734570 0.422005960 C7 C 0.261045310 -0.281053950 0.369788490 C8 C 0.383925490 -0.136610760 0.397999510 C9 C 0.428576090 0.051706950 0.348312640 N1 N 0.062115580 -0.786712010 0.450717460 O1 O 0.091874700 -0.607129190 0.392248830 O2 O 0.176154640 -0.902353400 0.581254280 H1 H 0.386426760 0.245507760 0.231146870 H2 H 0.168921170 -0.009000760 0.180427420 H3 H 0.089133410 -0.344532460 0.268909940 H4 H 0.362233660 -0.508003690 0.540507020 H5 H 0.092264830 -1.014231390 0.575890990 H6 H 0.444341910 -0.171676360 0.458941280 H7 H 0.523672840 0.162293050 0.370809910 #END data_NPL2016_0K_OPOXAZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5585 _cell_length_b 3.7976 _cell_length_c 19.0435 _cell_angle_alpha 90.0 _cell_angle_beta 95.4615 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062411790 0.170770700 0.416125610 C2 C 0.149791640 0.030843860 0.373334560 C3 C 0.123230940 0.028120930 0.300453350 C4 C -0.089160280 0.180994780 0.081099410 C5 C -0.123208880 0.270482070 0.149174220 C6 C -0.020553480 0.163370930 0.193017140 C7 C 0.008107650 0.166027500 0.269433900 C8 C -0.079342210 0.306562530 0.312783340 C9 C -0.052219940 0.308634380 0.385575480 N1 N 0.023812620 0.037043450 0.082516460 O1 O 0.068067170 0.024554590 0.154252950 O2 O -0.162398370 0.234869810 0.020560340 H1 H 0.083407870 0.172530730 0.472938410 H2 H 0.239044840 -0.076615370 0.396798880 H3 H 0.190895050 -0.080390760 0.267084340 H4 H -0.210353580 0.390000540 0.162073360 H5 H -0.119805350 0.141126800 -0.018067150 H6 H -0.168600750 0.414265950 0.289444840 H7 H -0.120567030 0.417938340 0.418566990 #END data_NPL2016_0K_OQUPUM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.981 _cell_length_b 7.8497 _cell_length_c 8.6061 _cell_angle_alpha 71.9674 _cell_angle_beta 77.7363 _cell_angle_gamma 82.7603 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796638410 0.440151950 0.336547570 C2 C 0.810816490 0.350555610 0.502692010 C3 C 0.763905840 0.441640800 0.621558860 C4 C 0.701747690 0.622889920 0.573039780 C5 C 0.685100200 0.715013720 0.409818050 C6 C 0.732105540 0.622061460 0.291874290 C7 C 0.844469250 0.344715630 0.209714140 C8 C 0.960774390 0.095647640 0.118005540 C9 C 1.142502620 0.000985600 0.090224520 C10 C 0.817711060 0.093409330 0.026128040 C11 C 1.204119340 -0.438975490 -0.337347330 C12 C 1.188020150 -0.351054920 -0.503385410 C13 C 1.234678600 -0.443279120 -0.621374250 C14 C 1.298189750 -0.624127640 -0.572055020 C15 C 1.316560470 -0.714694990 -0.408896730 C16 C 1.270125510 -0.620510370 -0.291926150 C17 C 1.157761750 -0.342304690 -0.211501550 C18 C 1.038472410 -0.094201890 -0.119276190 C19 C 0.856933540 0.000788610 -0.091738030 C20 C 1.181696930 -0.091572190 -0.027640670 N1 N 0.651597400 0.720666320 0.699544590 N2 N 0.929637100 0.187526690 0.238125860 N3 N 1.347989260 -0.723147530 -0.697584430 N4 N 1.069281610 -0.186460360 -0.239126210 O1 O 0.605535530 0.881429650 0.652257110 O2 O 0.659609040 0.634726250 0.843535380 O3 O 1.394719890 -0.883700100 -0.649443930 O4 O 1.339092100 -0.638371760 -0.841699130 H1 H 0.859882460 0.209785530 0.535154510 H2 H 0.773276040 0.376110480 0.750394120 H3 H 0.636274380 0.855624620 0.378398010 H4 H 0.719524580 0.691101860 0.163825340 H5 H 0.804925290 0.417180530 0.088417370 H6 H 1.252199670 0.003933340 0.161268690 H7 H 0.674575220 0.161603490 0.050242120 H8 H 1.137918830 -0.210541330 -0.536533650 H9 H 1.224043040 -0.378921250 -0.750128650 H10 H 1.366391220 -0.855061730 -0.376809570 H11 H 1.284325660 -0.688283620 -0.164010900 H12 H 1.200483960 -0.413247960 -0.091124800 H13 H 0.747321570 -0.002043960 -0.162901890 H14 H 1.324989330 -0.159449000 -0.051899000 #END data_NPL2016_0K_OQUPUM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.9197 _cell_length_b 4.5712 _cell_length_c 27.8643 _cell_angle_alpha 90.0 _cell_angle_beta 102.6437 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060832850 0.156063110 0.375318980 C2 C -0.113778760 0.207647460 0.391846350 C3 C -0.255028340 0.400011370 0.366886060 C4 C -0.220793210 0.540139010 0.325118920 C5 C -0.050403040 0.492004410 0.307601990 C6 C 0.090186010 0.298600720 0.332966660 C7 C 0.212256410 -0.046067670 0.401385770 C8 C 0.356452870 -0.327642450 0.469764300 C9 C 0.307960850 -0.536212030 0.502136150 C10 C 0.556567230 -0.290775430 0.468079180 C11 C 0.946227450 -1.151783490 0.624499700 C12 C 1.118232600 -1.214029360 0.607443870 C13 C 1.257039360 -1.409334660 0.632545710 C14 C 1.222820260 -1.542019020 0.674936240 C15 C 1.054860940 -1.483616630 0.692935490 C16 C 0.916885380 -1.286942870 0.667473760 C17 C 0.797665950 -0.945741820 0.598371070 C18 C 0.652835470 -0.671367720 0.529276330 C19 C 0.701391230 -0.462910090 0.496880010 C20 C 0.452799940 -0.708262690 0.530980010 N1 N -0.371704830 0.744477810 0.298235630 N2 N 0.200783820 -0.161830240 0.442365530 N3 N 1.371026970 -1.749841240 0.701932830 N4 N 0.808037750 -0.837364310 0.556785630 O1 O -0.346591110 0.843648010 0.259266980 O2 O -0.512860760 0.800517170 0.316510640 O3 O 1.344089750 -1.847530320 0.740829040 O4 O 1.511759050 -1.810399070 0.683777050 H1 H -0.134525750 0.094719400 0.424464130 H2 H -0.390447380 0.444431860 0.378861860 H3 H -0.031302450 0.604298550 0.274839210 H4 H 0.224320330 0.257901900 0.319943260 H5 H 0.337429070 -0.086092250 0.383952090 H6 H 0.153447950 -0.562506090 0.503233850 H7 H 0.598834840 -0.123448800 0.444840140 H8 H 1.139003440 -1.106750610 0.574335280 H9 H 1.390545790 -1.461592760 0.620215680 H10 H 1.035627100 -1.590652680 0.726142100 H11 H 0.784806530 -1.237950800 0.680904440 H12 H 0.674631830 -0.897208690 0.616151200 H13 H 0.855893710 -0.436557150 0.495773800 H14 H 0.410771150 -0.875637760 0.554249340 #END data_NPL2016_0K_PABZAM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 17.8199 _cell_length_b 5.2012 _cell_length_c 8.4329 _cell_angle_alpha 90.0 _cell_angle_beta 97.0351 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578554930 0.948946270 0.185572020 C2 C 0.639557240 0.792725510 0.241563800 C3 C 0.711846050 0.853249360 0.206692840 C4 C 0.723567470 1.071131530 0.115698840 C5 C 0.590101950 1.167933340 0.096293820 C6 C 0.662318780 1.229827020 0.062638880 C7 C 0.800096860 1.151101650 0.076730270 C8 C 0.926218360 0.979184290 0.037054750 C9 C 0.955229400 0.795866960 -0.060150870 C10 C 0.971859180 1.184779330 0.095501860 C11 C 1.422311840 1.055842060 -0.184866240 C12 C 1.360864550 1.209071500 -0.242325410 C13 C 1.288664250 1.146333320 -0.207872660 C14 C 1.277500800 0.929292940 -0.115709380 C15 C 1.411316040 0.837625390 -0.094440090 C16 C 1.339203190 0.773518280 -0.061139290 C17 C 1.201064570 0.846968250 -0.077459110 C18 C 1.074516990 1.018186950 -0.038379580 C19 C 1.045538300 1.201396280 0.058931810 C20 C 1.028903620 0.812478650 -0.096744580 O1 O 0.815451070 1.374780740 0.052827410 O2 O 1.186162350 0.622803800 -0.053897140 N1 N 0.851128840 0.952480190 0.072737990 N2 N 1.149539240 1.044464100 -0.074202070 H1 H 0.522265790 0.901324480 0.212456890 H2 H 0.631005260 0.624919530 0.313372200 H3 H 0.759222920 0.734277220 0.254518940 H4 H 0.542780980 1.290747100 0.053606780 H5 H 0.672826450 1.400979480 -0.004274850 H6 H 0.830647780 0.771669890 0.066307540 H7 H 0.919652240 0.637884900 -0.107946400 H8 H 0.949574060 1.330038020 0.168296660 H9 H 1.478522770 1.105142630 -0.211491530 H10 H 1.369002300 1.376237510 -0.314992240 H11 H 1.240928680 1.262804850 -0.256805490 H12 H 1.458990530 0.717121130 -0.050599740 H13 H 1.329137750 0.602807290 0.006585400 H14 H 1.170787010 1.224250010 -0.065404300 H15 H 1.081109610 1.359385230 0.106734410 H16 H 1.051218660 0.667240310 -0.169524360 #END data_NPL2016_0K_PABZAM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.6705 _cell_length_b 17.9798 _cell_length_c 9.6479 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.868420300 0.396983340 0.180465060 O2 O 1.131779900 0.603177800 0.819177190 N1 N 1.084373240 0.431166570 0.251682610 N2 N 0.915949890 0.567678730 0.749060970 C1 C 1.057853600 0.361072160 0.037678640 C2 C 1.189202250 0.379885380 -0.011850960 C3 C 1.242560200 0.344812720 -0.128800230 C4 C 1.165281040 0.290658390 -0.196999350 C5 C 1.033780190 0.272172630 -0.148792230 C6 C 0.980090360 0.307474140 -0.032564620 C7 C 0.992888250 0.396879130 0.162190200 C8 C 1.042031940 0.466010140 0.376755770 C9 C 1.093619110 0.441044190 0.503587540 C10 C 0.946545960 0.524069360 0.374145010 C11 C 0.942201680 0.638987080 0.961796500 C12 C 0.810827960 0.620257770 1.011398850 C13 C 0.757290000 0.655671900 1.127910250 C14 C 0.834396640 0.710078610 1.195604660 C15 C 0.965903630 0.728493400 1.147316730 C16 C 1.019761190 0.692874490 1.031506930 C17 C 1.007354260 0.602926370 0.837620490 C18 C 0.957763960 0.532827500 0.623943320 C19 C 0.906111660 0.557761810 0.497126040 C20 C 1.053157610 0.474722360 0.626577360 H1 H 1.248786470 0.423459250 0.037717540 H2 H 1.343945570 0.360143480 -0.167168860 H3 H 1.207023500 0.263305030 -0.287939170 H4 H 0.973111700 0.230366190 -0.202162540 H5 H 0.877672440 0.294684620 0.005915450 H6 H 1.165613360 0.394828240 0.505857000 H7 H 0.905266200 0.542826240 0.276037330 H8 H 1.184849580 0.416495200 0.247025520 H9 H 0.751408650 0.576468730 0.962297960 H10 H 0.655898810 0.640402130 1.166345410 H11 H 0.792517060 0.737685050 1.286215270 H12 H 1.026440560 0.770502990 1.200284320 H13 H 1.122156800 0.705633040 0.992935180 H14 H 0.834111730 0.603975820 0.494826130 H15 H 1.094296730 0.455922170 0.724724330 H16 H 0.816371630 0.584050440 0.754273220 #END data_NPL2016_0K_PACBOK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.9648 _cell_length_b 16.9055 _cell_length_c 13.4772 _cell_angle_alpha 90.0 _cell_angle_beta 105.8653 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886801770 0.742047470 0.893979150 C2 C 0.988006470 0.687516110 0.892614470 C3 C 1.101221260 0.706870080 0.894377130 C4 C 1.180284990 0.645972940 0.894809810 C5 C 1.146245220 0.566933440 0.893696380 C6 C 1.032646490 0.547313860 0.892130410 C7 C 0.953755680 0.607928770 0.891678240 C8 C 0.831533600 0.604984430 0.892082830 C9 C 0.757859730 0.540763420 0.889107420 C10 C 0.643250250 0.554922220 0.889536650 C11 C 0.603143200 0.632138190 0.892945980 C12 C 0.676906710 0.696645620 0.895690620 C13 C 0.791161890 0.682712840 0.895647120 C14 C 0.851073480 0.792579430 0.791925770 C15 C 0.830554240 0.740396510 0.696233960 C16 C 0.747443070 0.682234550 0.659792180 C17 C 0.748279960 0.641106520 0.570140040 C18 C 0.830708400 0.657991090 0.517234240 C19 C 0.912973720 0.717171700 0.552367220 C20 C 0.911986830 0.758400760 0.641566070 C21 C 0.984331220 0.824258880 0.693000660 C22 C 1.075671550 0.862947920 0.667945220 C23 C 1.129295380 0.926318570 0.728603920 C24 C 1.090806330 0.951120790 0.812307210 C25 C 0.999380830 0.912119290 0.837755720 C26 C 0.946745730 0.847827210 0.778922150 C27 C 0.916650360 0.793582550 0.995014430 C28 C 0.817056350 0.845747990 1.006692990 C29 C 0.760259860 0.908306200 0.946685230 C30 C 0.667750120 0.945549100 0.972521760 C31 C 0.632439560 0.920887920 1.057967800 C32 C 0.690159810 0.859281560 1.119763170 C33 C 0.782526440 0.822290860 1.094254570 C34 C 0.857851660 0.757849500 1.145945990 C35 C 0.858972650 0.716361840 1.235470040 C36 C 0.944001220 0.658966950 1.270932610 C37 C 1.027182410 0.644198550 1.218111180 C38 C 1.026068500 0.685692230 1.128263570 C39 C 0.940191400 0.742019180 1.091464950 H1 H 1.128903810 0.767899250 0.895997040 H2 H 1.268941130 0.660354090 0.896103460 H3 H 1.208804410 0.520447800 0.894218260 H4 H 1.006615460 0.485874390 0.891783360 H5 H 0.788706990 0.480761920 0.886092890 H6 H 0.584687990 0.505601270 0.887176950 H7 H 0.513803540 0.642255090 0.893286270 H8 H 0.644468620 0.756240430 0.897252100 H9 H 0.771981780 0.824839770 0.791571910 H10 H 0.682896360 0.668349530 0.699722140 H11 H 0.683948560 0.595459280 0.541459770 H12 H 0.830137820 0.625205020 0.447974900 H13 H 0.976120330 0.731041680 0.510595800 H14 H 1.104575990 0.844227700 0.602101260 H15 H 1.200641680 0.956973290 0.710179490 H16 H 1.131981520 1.001162640 0.858210100 H17 H 0.971342030 0.932830670 0.902992060 H18 H 0.993261680 0.828845660 0.995631920 H19 H 0.785915480 0.929052820 0.880253400 H20 H 0.623306410 0.994169020 0.925596420 H21 H 0.560308690 0.950225530 1.076785290 H22 H 0.663607140 0.840599840 1.186844280 H23 H 0.795214990 0.728610020 1.277179720 H24 H 0.946141210 0.625951020 1.340375430 H25 H 1.093650060 0.599939120 1.247026070 H26 H 1.091213240 0.673472110 1.088388400 #END data_NPL2016_0K_PACBOK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9508 _cell_length_b 13.4826 _cell_length_c 9.4505 _cell_angle_alpha 108.2332 _cell_angle_beta 102.8224 _cell_angle_gamma 105.6514 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488535210 0.277359760 0.591179210 C2 C 0.598502300 0.313016840 0.714981320 C3 C 0.603600570 0.356934440 0.872049260 C4 C 0.498969970 0.366040130 0.908258130 C5 C 0.389311320 0.330519920 0.785031680 C6 C 0.267719650 0.332117530 0.787700370 C7 C 0.225581740 0.365743250 0.914133830 C8 C 0.103057050 0.357399090 0.882734830 C9 C 0.024071740 0.316059110 0.727264680 C10 C 0.066165840 0.282051140 0.600278420 C11 C 0.188216790 0.290663900 0.631236870 C12 C 0.255076310 0.255831720 0.515181210 C13 C 0.384144860 0.286098030 0.626850690 C14 C 0.285554090 0.104550180 0.180336020 C15 C 0.358486350 0.057345890 0.105668230 C16 C 0.408678740 -0.012583890 0.156850660 C17 C 0.384996790 -0.037956250 0.281814570 C18 C 0.312010300 0.008701530 0.355881700 C19 C 0.270706380 -0.006144600 0.485050120 C20 C 0.290873840 -0.072687380 0.567398660 C21 C 0.237199400 -0.074402150 0.683614520 C22 C 0.163712420 -0.011257360 0.715438160 C23 C 0.143729700 0.055772570 0.633271960 C24 C 0.198774600 0.059375400 0.519083680 C25 C 0.194086660 0.125477610 0.414419720 C26 C 0.263313940 0.081514880 0.307178260 C27 C 0.420660420 0.522500630 0.628375090 C28 C 0.441124380 0.635372140 0.709598010 C29 C 0.349031380 0.678304680 0.676749340 C30 C 0.235099460 0.609271030 0.560523630 C31 C 0.214649960 0.496748740 0.479203900 C32 C 0.107057400 0.407465450 0.349954410 C33 C -0.005394950 0.410168870 0.273901790 C34 C -0.092930960 0.313168130 0.149469290 C35 C -0.067330570 0.215368070 0.100858430 C36 C 0.045394540 0.212454140 0.177444180 C37 C 0.132552070 0.308192980 0.303659160 C38 C 0.258701110 0.327555010 0.411960530 C39 C 0.306513130 0.452841480 0.514099990 H1 H 0.485993610 0.244161000 0.469921910 H2 H 0.680618580 0.306507930 0.688578530 H3 H 0.689763090 0.384350280 0.966608610 H4 H 0.503370970 0.400735320 1.030354360 H5 H 0.286624680 0.397478730 1.034944140 H6 H 0.068702030 0.383155450 0.979775000 H7 H -0.070985990 0.310060490 0.704640870 H8 H 0.003730850 0.249059390 0.480261150 H9 H 0.247833390 0.158331810 0.137772960 H10 H 0.376013800 0.075416840 0.006978780 H11 H 0.465517270 -0.048094570 0.098156670 H12 H 0.422712710 -0.093400760 0.320466740 H13 H 0.346763040 -0.122758310 0.541193380 H14 H 0.251866400 -0.125651150 0.749036720 H15 H 0.121418240 -0.014120430 0.805082230 H16 H 0.086363690 0.103946360 0.659456270 H17 H 0.098598520 0.106757720 0.347471010 H18 H 0.492987430 0.490601690 0.655340260 H19 H 0.529805280 0.690187830 0.799316460 H20 H 0.366628260 0.766106700 0.741416360 H21 H 0.164015840 0.642871000 0.533661440 H22 H -0.024607000 0.486627620 0.310615440 H23 H -0.180982540 0.313905900 0.089228820 H24 H -0.135333520 0.140694680 0.002658570 H25 H 0.062556980 0.135406490 0.136741250 H26 H 0.319126760 0.309299630 0.344387930 #END data_NPL2016_0K_PATSEJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 10.279 _cell_length_b 13.3774 _cell_length_c 9.7578 _cell_angle_alpha 90.0 _cell_angle_beta 113.2759 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396104000 0.979161080 0.556245150 C2 C 0.353075070 1.020791490 0.413611480 C3 C 0.536677100 0.955047250 0.642337050 C4 C 0.203173210 1.046264640 0.328544430 C5 C 0.089484690 0.992415540 0.318593660 C6 C 0.085881780 0.889998350 0.372506710 C7 C -0.017826150 0.864027870 0.425722900 C8 C -0.023934740 0.768110310 0.478078700 C9 C 0.072309540 0.695568790 0.475844320 C10 C 0.173860580 0.719622110 0.419621700 C11 C 0.180476890 0.815544080 0.368322600 C12 C 0.573257180 0.912214500 0.793462630 C13 C 0.663921850 0.962487410 0.921341960 C14 C 0.692280200 0.923649860 1.062543550 C15 C 0.629772190 0.834293390 1.078061590 C16 C 0.538178440 0.784235150 0.951550130 C17 C 0.509556710 0.823151460 0.810283180 C18 C 0.598116200 1.018181160 0.444133650 C19 C 0.641207760 0.977022140 0.587048770 C20 C 0.457163160 1.040661550 0.356755100 C21 C 0.791206470 0.953019960 0.673908820 C22 C 0.904717450 1.005730960 0.680206210 C23 C 0.908599950 1.107690560 0.624944120 C24 C 1.012992360 1.133064670 0.572397500 C25 C 1.019716850 1.228691540 0.519400390 C26 C 0.923420970 1.301583760 0.520327030 C27 C 0.821210440 1.278173680 0.575953180 C28 C 0.813998250 1.182548420 0.627891600 C29 C 0.421839590 1.087726820 0.208604480 C30 C 0.321133820 1.045736030 0.078488460 C31 C 0.292934490 1.089020090 -0.059998960 C32 C 0.365395140 1.174705900 -0.070725140 C33 C 0.466697460 1.216604820 0.057886920 C34 C 0.495155130 1.173268070 0.196407830 H1 H 0.317507320 0.965941600 0.602162610 H2 H 0.184075660 1.117728100 0.271131370 H3 H -0.013758850 1.026889980 0.261595620 H4 H -0.093189290 0.920242880 0.427536070 H5 H -0.104127750 0.749993720 0.520204740 H6 H 0.067506210 0.620713550 0.516059320 H7 H 0.247657810 0.663146120 0.414965380 H8 H 0.259439590 0.833361380 0.324636960 H9 H 0.712091260 1.032211340 0.909471790 H10 H 0.762587420 0.963488770 1.160583970 H11 H 0.651881300 0.804117110 1.188105050 H12 H 0.488607930 0.714934600 0.962764920 H13 H 0.437461040 0.784647780 0.711775010 H14 H 0.676924510 1.032071660 0.398747010 H15 H 0.810675760 0.882596890 0.734057320 H16 H 1.007969910 0.971467600 0.738072400 H17 H 1.088433980 1.076593570 0.571618570 H18 H 1.100459060 1.246308790 0.477830500 H19 H 0.928706000 1.376219750 0.479645010 H20 H 0.747377750 1.334935660 0.579648280 H21 H 0.734578430 1.165263260 0.671173980 H22 H 0.265231320 0.978775330 0.086370370 H23 H 0.214898910 1.055463750 -0.159735400 H24 H 0.343369850 1.208379040 -0.178649400 H25 H 0.523854930 1.283095360 0.050477540 H26 H 0.574296060 1.205793690 0.296358080 #END data_NPL2016_0K_PATSEJ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.8578 _cell_length_b 9.1487 _cell_length_c 9.782 _cell_angle_alpha 71.8924 _cell_angle_beta 74.9339 _cell_angle_gamma 75.4158 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092813410 0.810813760 0.113940300 C2 C -0.060249630 0.751204470 0.194407230 C3 C -0.126773950 0.760210590 0.338757090 C4 C -0.038946120 0.829040110 0.402119120 C5 C 0.113878690 0.889062790 0.321642350 C6 C 0.181961370 0.880813870 0.176362960 C7 C 0.555865120 1.214082910 0.275435610 C8 C 0.698445590 1.243675190 0.315421670 C9 C 0.690113570 1.388298780 0.339046170 C10 C 0.535999620 1.502352860 0.324388580 C11 C 0.392679220 1.472238940 0.285383450 C12 C 0.399992720 1.328546500 0.258440300 C13 C 0.244110180 1.306108090 0.215939900 C14 C 0.228701190 1.202165920 0.150254170 C15 C 0.370598150 1.092938360 0.081127520 C16 C 0.345534170 0.942706350 0.088901390 C17 C 0.479411540 0.849348340 0.011647840 C18 C 0.915599130 1.180379190 -0.113911650 C19 C 1.067823240 1.240219410 -0.196419510 C20 C 1.129924930 1.233339060 -0.341677140 C21 C 1.038603200 1.166363540 -0.403879940 C22 C 0.886520360 1.106261660 -0.321387230 C23 C 0.822758470 1.112564480 -0.175249110 C24 C 0.448633840 0.797389390 -0.280624580 C25 C 0.302462450 0.777201370 -0.323035720 C26 C 0.298550670 0.633794110 -0.343362790 C27 C 0.444038370 0.511334500 -0.322866530 C28 C 0.590988190 0.531951460 -0.281333110 C29 C 0.595743730 0.674382460 -0.257685450 C30 C 0.754559720 0.687892490 -0.212832970 C31 C 0.775772090 0.791520490 -0.149420860 C32 C 0.636476030 0.898869550 -0.076073650 C33 C 0.660360410 1.049958930 -0.085666620 C34 C 0.526984200 1.142971730 -0.007749580 H1 H 0.143537050 0.804384240 0.001373610 H2 H -0.127807350 0.697996690 0.144148400 H3 H -0.246014980 0.713749850 0.401486960 H4 H -0.089090660 0.835493160 0.514720000 H5 H 0.182359170 0.941421980 0.371776560 H6 H 0.564223520 1.100699050 0.259241960 H7 H 0.816613900 1.153011210 0.329017650 H8 H 0.801992060 1.411046780 0.369725330 H9 H 0.527037250 1.614765770 0.343619880 H10 H 0.272828800 1.561580790 0.274446810 H11 H 0.120626270 1.384332800 0.247712080 H12 H 0.093783570 1.200560160 0.142572390 H13 H 0.462776270 0.732153880 0.022461540 H14 H 0.868061350 1.185367750 -0.000743760 H15 H 1.138240740 1.291871760 -0.147058220 H16 H 1.248493380 1.279988610 -0.405997850 H17 H 1.085432050 1.161424230 -0.517105050 H18 H 0.815288840 1.055311220 -0.370564810 H19 H 0.449878980 0.909736160 -0.266639110 H20 H 0.191146570 0.874179440 -0.341089580 H21 H 0.183954720 0.618433630 -0.376065070 H22 H 0.443435230 0.399735550 -0.339491810 H23 H 0.704084450 0.436095020 -0.265780310 H24 H 0.875196010 0.607204370 -0.245451130 H25 H 0.911971910 0.790145900 -0.142578580 H26 H 0.543079430 1.260566000 -0.019432240 #END data_NPL2016_0K_PAVBEU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.7533 _cell_length_b 12.054 _cell_length_c 12.3817 _cell_angle_alpha 90.0 _cell_angle_beta 110.2352 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.298729860 0.069730580 0.947677500 S2 S 0.275332120 0.117603410 0.705220250 S3 S -0.072407460 -0.028889930 0.852014460 S4 S -0.078267270 -0.012105620 0.609556180 S5 S -0.340497430 -0.212084390 0.777320030 S6 S -0.343147650 -0.197190290 0.535585030 C1 C 0.460282410 0.155056330 0.927137750 C2 C 0.479626470 0.120378900 0.814457460 C3 C 0.185310260 0.054041260 0.797664910 C4 C 0.036459790 0.008139440 0.758954840 C5 C -0.211690440 -0.113304910 0.747209420 C6 C -0.213034820 -0.106543380 0.638814640 C7 C -0.473876980 -0.218384360 0.623846710 C8 C -0.611245990 -0.134074170 0.596003990 H1 H 0.570976470 0.139429650 1.000500580 H2 H 0.427093340 0.242355380 0.925507500 H3 H 0.535176190 0.038548340 0.821221480 H4 H 0.550967970 0.180530510 0.786130990 H5 H -0.518925320 -0.303241930 0.608188020 H6 H -0.683095410 -0.146892740 0.651662440 H7 H -0.690567230 -0.142000100 0.506175800 H8 H -0.562017390 -0.050010310 0.609862310 #END data_NPL2016_0K_PAVBEU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.3991 _cell_length_b 9.3298 _cell_length_c 12.1947 _cell_angle_alpha 90.0 _cell_angle_beta 123.9575 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.410830790 0.709738070 0.472605670 S2 S 0.123326710 0.666770450 0.318108890 S3 S 0.377813600 1.022785720 0.576056890 S4 S 0.092054400 0.967592930 0.435376610 S5 S 0.328936460 1.349886360 0.580176060 S6 S 0.042944030 1.295645980 0.434595660 C1 C 0.338985570 0.617876820 0.313049660 C2 C 0.216495310 0.542852810 0.283557820 C3 C 0.258820160 0.776979820 0.430466490 C4 C 0.245013950 0.904726740 0.472042450 C5 C 0.274558010 1.170709530 0.540637410 C6 C 0.146466870 1.146439360 0.475762050 C7 C 0.177710200 1.407169900 0.564979030 C8 C 0.190121670 1.396649880 0.695938400 H1 H 0.410696600 0.541549080 0.323290160 H2 H 0.317114620 0.696716790 0.237293120 H3 H 0.240414440 0.447652700 0.344849180 H4 H 0.153580160 0.513030710 0.179500570 H5 H 0.158484540 1.516394500 0.526983100 H6 H 0.100708770 1.433587530 0.684488030 H7 H 0.208069030 1.285957810 0.730711970 H8 H 0.271022970 1.462802740 0.770426610 #END data_NPL2016_0K_PCBZAM11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.204 _cell_length_b 5.457 _cell_length_c 14.8206 _cell_angle_alpha 97.9117 _cell_angle_beta 115.7467 _cell_angle_gamma 92.3461 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.522823350 0.261207980 0.908089120 N1 N 0.397085400 0.258570310 0.952113050 Cl1 Cl 0.240738550 -0.742342720 0.572629990 C1 C 0.443372790 0.166907350 0.895141910 C2 C 0.389831100 -0.059425950 0.816018210 C3 C 0.323057280 -0.228480220 0.823970570 C4 C 0.277206840 -0.438671790 0.749662070 C5 C 0.298801300 -0.478382130 0.667129260 C6 C 0.366055120 -0.314341610 0.658305530 C7 C 0.411903470 -0.106501390 0.733511120 H1 H 0.308115070 -0.200488400 0.889565610 H2 H 0.226032870 -0.571081510 0.755852520 H3 H 0.382277750 -0.350370240 0.593806950 H4 H 0.465813490 0.022306790 0.729797200 H5 H 0.427685370 0.423845670 0.998300790 H6 H 0.323664620 0.220363910 0.923271680 O2 O 0.856070360 0.261411450 0.907968130 N2 N 0.730622610 0.258293610 0.952422210 Cl2 Cl 0.573911760 -0.742485570 0.572823400 C8 C 0.776739260 0.166833260 0.895244840 C9 C 0.723170080 -0.059574470 0.816174170 C10 C 0.656380900 -0.228517050 0.824158800 C11 C 0.610479640 -0.438702450 0.749861740 C12 C 0.632037730 -0.478527940 0.667306140 C13 C 0.699300860 -0.314600500 0.658449080 C14 C 0.745195880 -0.106756610 0.733638470 H7 H 0.641463740 -0.200477100 0.889769120 H8 H 0.559292410 -0.571019540 0.756079030 H9 H 0.715493680 -0.350710900 0.593931660 H10 H 0.799104350 0.021990450 0.729892740 H11 H 0.761123770 0.423813930 0.998448330 H12 H 0.657235410 0.219771350 0.923799930 O3 O 0.189326840 0.261676320 0.907804460 N3 N 0.063838910 0.258274290 0.952208530 Cl3 Cl -0.092723030 -0.742588240 0.572772250 C15 C 0.110010570 0.166956300 0.895068920 C16 C 0.056545000 -0.059629160 0.816077030 C17 C -0.010325870 -0.228394480 0.824019340 C18 C -0.056213410 -0.438624160 0.749747730 C19 C -0.034598600 -0.478594240 0.667231800 C20 C 0.032711540 -0.314775210 0.658394350 C21 C 0.078609820 -0.106926880 0.733572410 H13 H -0.025275980 -0.200229930 0.889606490 H14 H -0.107430550 -0.570866960 0.755954500 H15 H 0.048927150 -0.350976030 0.593895140 H16 H 0.132540050 0.021765970 0.729835610 H17 H 0.094357770 0.423668460 0.998324820 H18 H -0.009557110 0.219813150 0.923518150 #END data_NPL2016_0K_PCBZAM12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.0697 _cell_length_b 5.4588 _cell_length_c 14.8113 _cell_angle_alpha 97.8771 _cell_angle_beta 115.7367 _cell_angle_gamma 92.3975 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.568294260 0.261460680 0.907955490 N1 N 0.191167280 0.258919340 0.951998230 Cl1 Cl -0.278486270 -0.742329370 0.572823150 C1 C 0.330021410 0.167157600 0.895073070 C2 C 0.169487210 -0.059365140 0.816072830 C3 C -0.031142870 -0.228053750 0.824077490 C4 C -0.168859590 -0.438283370 0.749822430 C5 C -0.104047840 -0.478330250 0.667262380 C6 C 0.097908480 -0.314590400 0.658366330 C7 C 0.235670250 -0.106742360 0.733532120 H1 H -0.075966100 -0.199818750 0.889702930 H2 H -0.322529020 -0.570469950 0.756076440 H3 H 0.146537330 -0.350854030 0.593836940 H4 H 0.397511120 0.021869940 0.729758950 H5 H 0.283048210 0.423900290 0.998371030 H6 H -0.028907140 0.220285530 0.923363560 #END data_NPL2016_0K_PCHSAN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7914 _cell_length_b 9.585 _cell_length_c 9.8264 _cell_angle_alpha 90.7787 _cell_angle_beta 93.9901 _cell_angle_gamma 115.7068 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.030759650 0.861273640 0.278729210 Cl2 Cl -0.118397930 1.299785400 0.054681180 Cl3 Cl 0.111824370 1.544537240 0.280018820 Cl4 Cl 0.467313540 2.096975740 0.736163060 Cl5 Cl 0.671460000 1.707228150 1.004421400 O1 O 0.236421260 1.100292380 0.480466230 O2 O 0.369363720 1.360913180 0.593703650 O3 O 0.287406930 1.821280030 0.540132270 N1 N 0.280475300 1.545344080 0.551853580 C1 C 0.174822670 1.309778810 0.398071100 C2 C 0.158559360 1.154693200 0.390889540 C3 C 0.052822850 1.050833080 0.284097510 C4 C -0.031312040 1.096510360 0.184571580 C5 C -0.012058170 1.248695930 0.187163470 C6 C 0.089643770 1.354132500 0.291526940 C7 C 0.282508700 1.408062270 0.520104350 C8 C 0.377380390 1.653809380 0.658213360 C9 C 0.378229980 1.800775840 0.648897600 C10 C 0.469335440 1.915140340 0.750312570 C11 C 0.560490760 1.889260340 0.860234650 C12 C 0.557794460 1.743850920 0.866824690 C13 C 0.467981960 1.625767550 0.768094880 H1 H 0.309950990 1.190775080 0.543664980 H2 H 0.292115050 1.923788940 0.544400660 H3 H 0.213412850 1.582760200 0.486783580 H4 H -0.111035410 1.015265860 0.103265840 H5 H 0.630735520 1.979983280 0.937599310 H6 H 0.468540970 1.514093190 0.775143460 #END data_NPL2016_0K_PCHSAN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.1705 _cell_length_b 23.4427 _cell_length_c 9.4544 _cell_angle_alpha 90.0 _cell_angle_beta 109.2598 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.120230630 0.096262300 0.416803140 Cl2 Cl 0.219645910 -0.012166690 0.937838700 Cl3 Cl 0.326596590 0.102341080 1.114823050 Cl4 Cl 0.276564190 0.322660710 1.521190280 Cl5 Cl 0.146968020 0.444573180 1.009076530 O1 O 0.222549090 0.197536650 0.598563470 O2 O 0.310991070 0.255245970 0.831763820 O3 O 0.295353590 0.223847250 1.323373970 N1 N 0.237092500 0.224584950 1.033326410 C1 C 0.251234520 0.155814080 0.839749630 C2 C 0.215670230 0.152738990 0.682306480 C3 C 0.170769530 0.099453690 0.609864780 C4 C 0.169178710 0.050271070 0.688760940 C5 C 0.214599620 0.052256290 0.843827540 C6 C 0.255893790 0.104183420 0.918652070 C7 C 0.274915040 0.215011120 0.903797950 C8 C 0.230232070 0.277632780 1.100719240 C9 C 0.260750430 0.275830160 1.255587120 C10 C 0.248479580 0.326230900 1.329807330 C11 C 0.213577180 0.378435800 1.256244990 C12 C 0.189388880 0.379149070 1.104481730 C13 C 0.197366270 0.329757380 1.025428340 H1 H 0.263099750 0.230246310 0.669453080 H2 H 0.248146510 0.222188320 1.407753420 H3 H 0.227662850 0.190728830 1.096910920 H4 H 0.136187900 0.009802930 0.631137710 H5 H 0.205872440 0.417118870 1.316103910 H6 H 0.179653060 0.331465030 0.907930860 #END data_NPL2016_0K_PDHTEZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.1943 _cell_length_b 9.0631 _cell_length_c 8.4333 _cell_angle_alpha 111.7013 _cell_angle_beta 88.6426 _cell_angle_gamma 103.5753 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068786990 0.713839420 0.843601450 C2 C 0.290788650 0.012218740 0.712413870 C3 C 0.397048160 -0.104508940 0.640632010 C4 C 0.362109510 -0.223246180 0.474798820 C5 C 0.467528640 -0.328481920 0.415037500 C6 C 0.603338420 -0.312553230 0.521776900 C7 C 0.627481870 -0.190863510 0.684710350 C8 C -0.009680410 0.558733910 0.727804980 C9 C 0.149943200 0.436329540 0.835888100 C10 C 0.235354250 0.586731780 0.958034320 C11 C 0.193887860 0.727402550 0.961023400 C12 C 0.188033010 0.281691830 0.824864360 N1 N 0.328423100 0.121663440 0.882475330 N2 N 0.315543060 0.282274880 0.910240270 N3 N 0.527304540 -0.088299780 0.743918790 N4 N 0.029300620 0.422187760 0.722955380 N5 N 0.083939450 0.135049650 0.713732040 N6 N 0.170511400 0.015680970 0.620599940 H1 H 0.032574000 0.820748960 0.841909340 H2 H 0.442147280 0.124400170 0.929541610 H3 H 0.254832730 -0.229739170 0.398100390 H4 H 0.444588950 -0.421733580 0.287097720 H5 H 0.688529680 -0.392420560 0.479910290 H6 H 0.731614000 -0.174382070 0.771797000 H7 H -0.107998840 0.542792360 0.634650300 H8 H 0.330992610 0.589440600 1.045917790 H9 H 0.257716020 0.846119630 1.053557470 H10 H 0.005539380 0.153022720 0.635325110 #END data_NPL2016_0K_PDHTEZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.4142 _cell_length_b 11.0642 _cell_length_c 13.99 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091760500 0.122090090 0.366972260 C2 C 0.081113550 0.021295320 0.427053910 C3 C 0.156434800 0.029419910 0.517509910 C4 C 0.238086580 0.137369820 0.545352300 C5 C 0.239899180 0.233079510 0.480922120 C6 C 0.011296270 0.120404050 0.270503010 C7 C -0.048729530 0.131577480 0.087206500 C8 C -0.038585710 0.113373900 -0.017216320 C9 C 0.031318760 0.202624410 -0.077553390 C10 C 0.038746630 0.179014710 -0.174768030 C11 C -0.023141660 0.067912560 -0.208578850 C12 C -0.089698200 -0.015173690 -0.142881710 N1 N 0.168254990 0.226590600 0.393524640 N2 N -0.018139380 0.231880170 0.225844780 N3 N 0.007090660 0.229823410 0.125354530 N4 N -0.121643890 0.038075570 0.142282090 N5 N -0.035655860 0.020634540 0.231427750 N6 N -0.097192190 0.006120930 -0.049021900 H1 H 0.015391610 -0.059764280 0.401551230 H2 H 0.151025880 -0.046917660 0.565959800 H3 H 0.298027760 0.147506210 0.615475540 H4 H 0.301016280 0.318898140 0.500068460 H5 H 0.056336570 0.299898730 0.253886420 H6 H -0.130752220 -0.040668390 0.105720860 H7 H 0.076989810 0.287075350 -0.047120630 H8 H 0.092242100 0.245969870 -0.223682230 H9 H -0.019670720 0.045997060 -0.283989760 H10 H -0.138746790 -0.102791770 -0.166203570 #END data_NPL2016_0K_PEDTAV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.3846 _cell_length_b 5.4538 _cell_length_c 14.714 _cell_angle_alpha 90.0 _cell_angle_beta 95.3248 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.192028250 0.905462960 0.251068990 O2 O 0.418624920 0.484702730 0.203263510 O3 O 0.525801800 0.620376980 0.330186620 N1 N -0.258827280 0.467552020 0.006957540 N2 N 0.212496320 0.503282800 0.288768230 C1 C -0.300091460 0.647150330 -0.061740750 C2 C -0.356025710 0.335253770 0.042534580 C3 C -0.160295300 0.525741400 0.066906100 C4 C -0.119875480 0.365473660 0.138355460 C5 C -0.018735790 0.416592880 0.194844830 C6 C 0.046711880 0.629836110 0.183712690 C7 C 0.005899160 0.791974300 0.114547550 C8 C -0.094796240 0.742214580 0.057234140 C9 C 0.155510320 0.695105970 0.242699930 C10 C 0.323081840 0.547554180 0.342375870 C11 C 0.344230840 0.352610120 0.418135120 C12 C 0.255007230 0.369580630 0.487542080 C13 C 0.168976230 0.189337220 0.492998390 C14 C 0.085638050 0.207635030 0.556283650 C15 C 0.087422600 0.407619750 0.615121210 C16 C 0.173127210 0.588532600 0.610398210 C17 C 0.256181290 0.569251880 0.547171780 C18 C 0.425446250 0.548626430 0.281900260 C19 C 0.631290220 0.625494190 0.281912660 C20 C 0.634380060 0.850875270 0.221586990 H1 H -0.346863510 0.802096530 -0.033338360 H2 H -0.361787330 0.556504430 -0.112210400 H3 H -0.227306380 0.716538810 -0.097329740 H4 H -0.324398880 0.184069610 0.086234670 H5 H -0.412672930 0.258984710 -0.014445310 H6 H -0.409782720 0.455755740 0.082157890 H7 H -0.166866960 0.197694040 0.149591280 H8 H 0.007502190 0.290534010 0.249979570 H9 H 0.054501920 0.960293390 0.107042470 H10 H -0.123171460 0.875229410 0.005434370 H11 H 0.199792470 0.331519580 0.264612050 H12 H 0.318774300 0.729479000 0.372514530 H13 H 0.341756000 0.170148320 0.386974650 H14 H 0.433226980 0.378803970 0.451190640 H15 H 0.167315870 0.032969430 0.447301900 H16 H 0.019416500 0.065865310 0.559528600 H17 H 0.022650800 0.422643570 0.664353740 H18 H 0.175256870 0.744678200 0.656095640 H19 H 0.322630990 0.710822090 0.543926690 H20 H 0.634417720 0.457376790 0.242002100 H21 H 0.703229370 0.625552510 0.336181340 H22 H 0.564925360 0.842087870 0.165488770 H23 H 0.719478550 0.861017700 0.192874500 H24 H 0.623165650 1.017376580 0.261101310 #END data_NPL2016_0K_PEDTAV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.3865 _cell_length_b 14.3311 _cell_length_c 23.9588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.881824750 0.478646130 0.092596540 O2 O 0.477439540 0.416684160 0.208448270 O3 O 0.671837030 0.538193110 0.249748890 N1 N 0.410362520 0.285445180 -0.126208720 N2 N 0.475692570 0.511844230 0.106906950 C1 C 0.577138140 0.213564510 -0.146873990 C2 C 0.303991190 0.339236350 -0.172153480 C3 C 0.477603530 0.333753640 -0.077645570 C4 C 0.318862850 0.402258030 -0.055018170 C5 C 0.376355480 0.447317160 -0.005583570 C6 C 0.594261450 0.426491700 0.023704650 C7 C 0.753427290 0.359498690 0.001318500 C8 C 0.697196870 0.313697460 -0.048067080 C9 C 0.666389360 0.473175230 0.076795350 C10 C 0.529109910 0.562070460 0.157667520 C11 C 0.322568590 0.633761560 0.169949790 C12 C 0.319247210 0.712107830 0.127901100 C13 C 0.128853200 0.719514620 0.088654000 C14 C 0.129136950 0.790817630 0.049118390 C15 C 0.320988580 0.855825180 0.048401590 C16 C 0.511814480 0.849219150 0.087502200 C17 C 0.510591920 0.777962380 0.126900870 C18 C 0.556384480 0.495237930 0.207041350 C19 C 0.704966250 0.483902960 0.300318750 C20 C 0.932077860 0.421543860 0.296084410 H1 H 0.735541590 0.242305480 -0.170353020 H2 H 0.473147590 0.168993860 -0.175590400 H3 H 0.644018320 0.169700700 -0.113011680 H4 H 0.188281210 0.395770130 -0.156897880 H5 H 0.189788680 0.293731810 -0.198227930 H6 H 0.450319620 0.369954470 -0.198483320 H7 H 0.146190400 0.419147210 -0.075711730 H8 H 0.251626330 0.500913610 0.009671150 H9 H 0.924797400 0.344593530 0.023199620 H10 H 0.828202640 0.263271280 -0.064045820 H11 H 0.299205160 0.490862560 0.101166600 H12 H 0.706405640 0.597535400 0.152349780 H13 H 0.143119040 0.597942520 0.170780330 H14 H 0.354036260 0.661640240 0.211802010 H15 H -0.021466960 0.669111890 0.089157800 H16 H -0.020320340 0.795504940 0.018948370 H17 H 0.322017170 0.911315850 0.017676440 H18 H 0.661626690 0.899711870 0.087294410 H19 H 0.659774390 0.773249560 0.157203420 H20 H 0.536938210 0.443295570 0.307747570 H21 H 0.725922640 0.536270020 0.332960170 H22 H 0.900837160 0.365646790 0.266018610 H23 H 0.970800490 0.389967730 0.336723600 H24 H 1.094235370 0.461956330 0.283308460 #END data_NPL2016_0K_PEFLET # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.8694 _cell_length_b 19.6236 _cell_length_c 9.8025 _cell_angle_alpha 90.0 _cell_angle_beta 95.1026 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.259559270 0.020323910 0.079646230 O1 O 0.406476270 -0.005531030 0.131364790 O2 O 0.187365800 0.001795490 -0.053553980 O3 O -0.000235670 0.105120050 0.318914610 N1 N 0.137350520 -0.000859080 0.194150170 F1 F 0.522746300 0.118551210 0.189795640 F2 F 0.013478670 0.117259910 -0.007654910 F3 F 0.523734180 0.254358550 0.174044810 F4 F 0.024033400 0.253578390 -0.033530790 F5 F 0.278609070 0.322572290 0.060263460 C1 C 0.142907110 0.149446430 0.031507990 C2 C 0.275735530 0.254889650 0.066712880 C3 C 0.398753560 0.149008450 0.133302260 C4 C 0.145630840 0.219681390 0.019437050 C5 C 0.401229860 0.219759870 0.124443890 C6 C 0.269911930 0.112738030 0.084264790 C7 C 0.141268720 0.210585100 0.368166490 C8 C 0.011051190 0.175477440 0.319048710 C9 C 0.019968130 0.316663520 0.295499320 C10 C -0.114551480 0.210217530 0.258645150 C11 C 0.103970420 0.067091750 0.399456910 C12 C 0.175718820 0.014076050 0.335441990 C13 C 0.144369040 0.281297100 0.356181850 C14 C 0.280862160 -0.026480960 0.412508980 C15 C 0.131960660 0.077889490 0.539787400 C16 C -0.109417380 0.280731150 0.246999890 C17 C 0.237768390 0.037548060 0.615314000 C18 C 0.313629050 -0.014061980 0.551431140 H1 H 0.239331940 0.183405900 0.413217780 H2 H 0.024118360 0.371532580 0.285164100 H3 H -0.213084130 0.181282360 0.219921600 H4 H 0.246222130 0.308568230 0.392949700 H5 H 0.336079020 -0.066953780 0.361062650 H6 H 0.072318430 0.118197400 0.587830450 H7 H -0.206534440 0.307603750 0.198526970 H8 H 0.260474150 0.046286680 0.724316710 H9 H 0.396168620 -0.045390430 0.610352700 H10 H 0.030030180 0.012969430 0.160994850 #END data_NPL2016_0K_PEFLET01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.8144 _cell_length_b 6.1536 _cell_length_c 17.3207 _cell_angle_alpha 90.0 _cell_angle_beta 91.2084 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.505698870 0.572696560 0.347422550 F1 F 0.570856980 0.186759180 0.232867550 F2 F 0.276943970 0.859608850 0.254903620 F3 F 0.175951790 0.827865920 0.105835520 F4 F 0.455595610 0.152417700 0.087133860 F5 F 0.259387620 0.470259630 0.022505600 O1 O 0.015807870 0.536489370 0.324174270 O2 O 0.602020810 0.383593340 0.372312350 O3 O 0.575801270 0.790500710 0.350154830 N1 N 0.323887690 0.578623940 0.397576830 C1 C 0.272906400 0.672713830 0.137784220 C2 C 0.429588620 0.526903800 0.248738070 C3 C 0.474003060 0.346773180 0.204677850 C4 C 0.416021650 0.327954620 0.128397690 C5 C 0.316445430 0.490632730 0.095039480 C6 C 0.327881980 0.687583660 0.214027850 C7 C 0.229109650 0.382398720 0.405517370 C8 C -0.031538820 0.178817260 0.379860290 C9 C 0.069521700 0.361613250 0.368275560 C10 C 0.191633140 0.028489030 0.462398530 C11 C 0.030769710 0.011471230 0.426488180 C12 C 0.289326950 0.214878420 0.453088310 C13 C -0.139962530 0.677709600 0.217904930 C14 C -0.197791740 0.665005940 0.141599340 C15 C -0.050209520 0.503695360 0.250293050 C16 C -0.165608680 0.480593970 0.097533780 C17 C -0.075247650 0.308022280 0.130621250 C18 C -0.016580840 0.318146170 0.207028430 H1 H -0.156371380 0.168277860 0.351837720 H2 H 0.239702030 -0.101886250 0.498801300 H3 H -0.047050500 -0.131790720 0.435147930 H4 H 0.413057180 0.232983250 0.481422590 H5 H -0.160725150 0.821094180 0.252652490 H6 H -0.266396080 0.801234100 0.116236670 H7 H -0.209224520 0.472201040 0.037872960 H8 H -0.047576710 0.164889900 0.096642010 H9 H 0.056635750 0.185644850 0.231992340 H10 H 0.251423590 0.708690520 0.381760760 #END data_NPL2016_0K_PEFTIE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9398 _cell_length_b 25.8635 _cell_length_c 10.3866 _cell_angle_alpha 90.0 _cell_angle_beta 91.2678 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.158738180 0.451135180 0.063448980 O2 O 0.077406310 0.370821280 0.089723690 N1 N 0.115371330 0.408164030 0.022080580 N2 N 0.085681080 0.381179440 -0.516912990 N3 N 0.351407140 0.268908370 -0.559199400 C1 C 0.108688530 0.400948500 -0.117628270 C2 C 0.070786480 0.352165390 -0.168519210 C3 C 0.065114690 0.345198070 -0.300528470 C4 C 0.096994340 0.387091240 -0.384752080 C5 C 0.136324080 0.436089630 -0.330074520 C6 C 0.142269680 0.442846250 -0.197996220 C7 C 0.140711280 0.423341890 -0.601654700 C8 C 0.051460960 0.330760970 -0.573408710 C9 C 0.219872930 0.296026560 -0.565432350 H1 H 0.047108170 0.320172060 -0.103847620 H2 H 0.040035220 0.306665650 -0.337293630 H3 H 0.161078050 0.469141520 -0.391020780 H4 H 0.172357320 0.480263610 -0.155827500 H5 H 0.035637280 0.454888240 -0.599771880 H6 H 0.283356240 0.438630030 -0.575755590 H7 H 0.146001460 0.408928190 -0.699971570 H8 H 0.010089630 0.335614560 -0.674565540 H9 H -0.069750620 0.311612760 -0.527654840 O3 O 0.313429460 0.545039050 0.469938000 O4 O 0.406083810 0.623822060 0.508551620 N4 N 0.366194910 0.588009170 0.435323770 N5 N 0.433187880 0.622696190 -0.098355690 N6 N 0.150784520 0.732844600 -0.137500380 C10 C 0.382360720 0.597211290 0.296987850 C11 C 0.427373220 0.646437040 0.252995290 C12 C 0.441487460 0.655297000 0.122258600 C13 C 0.412378520 0.614862380 0.032475790 C14 C 0.363545770 0.565533680 0.080105390 C15 C 0.349074450 0.556852660 0.210913030 C16 C 0.373664060 0.582782140 -0.189974450 C17 C 0.459935500 0.674498720 -0.147849680 C18 C 0.286340160 0.707265700 -0.142045160 H10 H 0.449746030 0.677296500 0.321858420 H11 H 0.472390680 0.694156940 0.090795850 H12 H 0.336537610 0.533753740 0.014793990 H13 H 0.311633820 0.519154080 0.247624560 H14 H 0.219196840 0.574231300 -0.185608090 H15 H 0.404819830 0.595862230 -0.286930390 H16 H 0.454429300 0.547133170 -0.172453330 H17 H 0.577577500 0.694007700 -0.095677350 H18 H 0.503075400 0.671926140 -0.247953780 #END data_NPL2016_0K_PEFTIE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4+x,1/4-y,1/4+z 4 1/4-x,1/4+y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4+x,3/4-y,3/4+z 8 1/4-x,3/4+y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4+x,1/4-y,3/4+z 12 3/4-x,1/4+y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4+x,3/4-y,1/4+z 16 3/4-x,3/4+y,1/4+z _cell_length_a 25.9192 _cell_length_b 33.7984 _cell_length_c 4.2609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.351576140 0.184721110 0.289287060 O2 O 0.273859840 0.181843300 0.478557320 N1 N 0.318434080 0.169950640 0.458074150 N2 N 0.375004590 0.036758910 1.177857110 N3 N 0.288187600 -0.035772720 0.943774620 C1 C 0.332959960 0.135492340 0.645932050 C2 C 0.294822550 0.113276800 0.792965650 C3 C 0.308352130 0.080245990 0.965911770 C4 C 0.360547620 0.068860800 0.996901090 C5 C 0.398321510 0.091792380 0.841876440 C6 C 0.384586430 0.124631720 0.667314260 C7 C 0.427467200 0.021321410 1.159937000 C8 C 0.336363280 0.012402000 1.328836940 C9 C 0.309309790 -0.014652200 1.112625850 H1 H 0.254925790 0.122043810 0.768539580 H2 H 0.277833970 0.062883210 1.069901380 H3 H 0.438643630 0.084069680 0.859413870 H4 H 0.413350430 0.142110570 0.546897450 H5 H 0.429083240 -0.007058430 1.280238260 H6 H 0.455026660 0.041421080 1.271349640 H7 H 0.439377250 0.016430970 0.916537280 H8 H 0.307713500 0.030858860 1.447057580 H9 H 0.354852550 -0.005234660 1.511348300 #END data_NPL2016_0K_PEJCAJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2631 _cell_length_b 19.5763 _cell_length_c 10.1055 _cell_angle_alpha 90.0 _cell_angle_beta 106.5745 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.774007000 0.160458300 0.629553080 C1 C 0.900234760 0.166514660 0.665976030 C2 C 0.956812270 0.171013740 0.560210580 C3 C 1.084717570 0.176400180 0.592165610 C4 C 1.160237060 0.177792940 0.729240950 C5 C 1.101052790 0.174495520 0.833564230 C6 C 0.973027510 0.168548180 0.803058320 C7 C 1.296107980 0.187296560 0.760020800 C8 C 1.340702820 0.236791860 0.685816120 C9 C 1.465803590 0.250567910 0.711102720 C10 C 1.552840320 0.214572910 0.814189890 C11 C 1.509373580 0.164767180 0.887995220 C12 C 1.383558680 0.150620710 0.863477740 C13 C 1.347487810 0.093634460 0.945337880 N1 N 1.679977460 0.225484570 0.837965360 H1 H 0.745467700 0.170097070 0.708742360 H2 H 0.899364400 0.169737570 0.454125650 H3 H 1.127635450 0.178730350 0.508970840 H4 H 1.155494800 0.177911660 0.940556900 H5 H 0.929612610 0.165896580 0.886071460 H6 H 1.274525520 0.266309210 0.607880710 H7 H 1.496427060 0.289491930 0.651748650 H8 H 1.576144290 0.135244040 0.965757400 H9 H 1.418700190 0.054004910 0.968355850 H10 H 1.259976880 0.070104970 0.888935650 H11 H 1.337214080 0.111862860 1.043933640 H12 H 1.730781620 0.215298610 0.935720860 H13 H 1.700711350 0.271934330 0.807056050 O2 O 0.728730920 0.115819040 0.198260440 C14 C 0.852582740 0.102139980 0.226479410 C15 C 0.905332350 0.041222260 0.287633520 C16 C 1.031602190 0.029820990 0.311651750 C17 C 1.107789010 0.078003980 0.274052120 C18 C 1.052788290 0.138678370 0.212468630 C19 C 0.926966090 0.150997030 0.188822450 C20 C 1.243276770 0.066661130 0.301703090 C21 C 1.325497710 0.111430390 0.390549310 C22 C 1.452999640 0.103691810 0.422118590 C23 C 1.502804560 0.050115430 0.363436660 C24 C 1.421027900 0.005589540 0.273332610 C25 C 1.292834060 0.012876720 0.241298600 C26 C 1.211710070 -0.034665980 0.135768770 N2 N 1.631196820 0.042180410 0.389422990 H14 H 0.691920930 0.083185700 0.245945940 H15 H 0.847892810 0.002990840 0.317344820 H16 H 1.072061110 -0.017030250 0.361906770 H17 H 1.109950910 0.176684080 0.182093810 H18 H 0.884784320 0.197953540 0.141062530 H19 H 1.287832250 0.152638000 0.437926470 H20 H 1.514067260 0.138875280 0.492824180 H21 H 1.458923170 -0.035356520 0.225226580 H22 H 1.259280880 -0.082838930 0.131348040 H23 H 1.188610730 -0.011443040 0.032950050 H24 H 1.124372870 -0.046049870 0.157098900 H25 H 1.658407990 -0.007224870 0.395863680 H26 H 1.680220670 0.068355700 0.473532710 #END data_NPL2016_0K_PEJCAJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9995 _cell_length_b 9.8304 _cell_length_c 20.3222 _cell_angle_alpha 90.0 _cell_angle_beta 95.9582 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.391864470 0.594659890 0.238650730 C1 C 0.473077430 0.597481810 0.294380330 C2 C 0.482960550 0.718020520 0.330719290 C3 C 0.563840100 0.725669400 0.387853110 C4 C 0.636770950 0.614761620 0.409954700 C5 C 0.625721290 0.494954230 0.372809190 C6 C 0.544840420 0.485659470 0.315607360 C7 C 0.722888690 0.624270300 0.471411570 C8 C 0.677632870 0.619405900 0.533170550 C9 C 0.754187820 0.627816770 0.591758710 C10 C 0.880118820 0.644697030 0.589940620 C11 C 0.925628930 0.650127370 0.528227120 C12 C 0.849429460 0.640193700 0.469115210 C13 C 0.903311350 0.651365420 0.403990980 N1 N 0.958881290 0.645784660 0.649027850 H1 H 0.404142680 0.512149490 0.214716570 H2 H 0.426970830 0.804092440 0.313505900 H3 H 0.571425190 0.819681810 0.415856790 H4 H 0.680591820 0.407382390 0.389262000 H5 H 0.536857330 0.391221530 0.287750390 H6 H 0.580126390 0.606557360 0.534980650 H7 H 0.717172290 0.620285690 0.639050400 H8 H 1.023242190 0.663307890 0.526240640 H9 H 1.002681660 0.641917400 0.411024780 H10 H 0.880491920 0.749394800 0.380293300 H11 H 0.867717880 0.572963710 0.369165390 H12 H 0.929550950 0.707537690 0.683967180 H13 H 1.045887910 0.670516400 0.642014000 O2 O 0.409839600 0.365582550 0.162862850 C14 C 0.340002250 0.365813510 0.103093700 C15 C 0.352368090 0.475966200 0.061003800 C16 C 0.283197830 0.481147430 -0.000064280 C17 C 0.200972760 0.377232350 -0.021273170 C18 C 0.190042180 0.267779530 0.021699410 C19 C 0.258385490 0.261550810 0.083216700 C20 C 0.124982090 0.383880590 -0.086000600 C21 C -0.002200570 0.372390200 -0.087524380 C22 C -0.078855240 0.379126180 -0.146053150 C23 C -0.029403260 0.396186430 -0.206281230 C24 C 0.097706790 0.405978380 -0.205185140 C25 C 0.175391500 0.400537790 -0.146496370 C26 C 0.311683960 0.407862320 -0.150344020 N2 N -0.103989070 0.398346130 -0.266285160 H14 H 0.400723690 0.278733330 0.183670710 H15 H 0.415634060 0.556577410 0.077180330 H16 H 0.292199970 0.568236870 -0.031871150 H17 H 0.127875930 0.185496920 0.006368700 H18 H 0.248432920 0.175351010 0.115666020 H19 H -0.041729760 0.360685460 -0.041146160 H20 H -0.177117290 0.371499200 -0.145264140 H21 H 0.137168270 0.415704590 -0.251782140 H22 H 0.335451690 0.359766200 -0.195736880 H23 H 0.362394400 0.356884630 -0.108467150 H24 H 0.343923140 0.513243680 -0.150472030 H25 H -0.193527040 0.411554680 -0.261210930 H26 H -0.074564110 0.458847240 -0.301480480 #END data_NPL2016_0K_PEJJOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.6854 _cell_length_b 8.1856 _cell_length_c 15.5853 _cell_angle_alpha 97.7853 _cell_angle_beta 101.1997 _cell_angle_gamma 103.3675 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.362613650 0.627160340 0.173403850 Cl2 Cl 0.985139180 -0.274368080 -0.030707890 O1 O 0.766226870 -0.137099400 0.586547770 C1 C 0.745938140 0.027929990 0.348382410 C2 C 0.732288850 0.080706720 0.267447710 C3 C 0.679485210 -0.062053150 0.108475610 C4 C 0.642807420 0.216102780 0.246226190 C5 C 0.760397690 -0.087636050 0.515278630 C6 C 0.772066810 -0.139159270 0.357977090 C7 C 0.775928730 -0.197692650 0.435175470 C8 C 0.794963180 -0.005396420 0.194165210 C9 C 0.728137510 0.134324080 0.426871130 C10 C 1.030230820 -0.114500940 0.140128640 C11 C 0.970896670 -0.032902610 0.208647310 C12 C 0.470589870 0.468587790 0.201457610 C13 C 0.714408680 0.333381650 0.195710820 C14 C 0.736252530 -0.145416500 0.039690260 C15 C 0.737626630 0.084295320 0.506424530 C16 C 0.480340550 0.227385230 0.272233020 C17 C 0.792109760 -0.373663760 0.444625950 C18 C 0.630503540 0.459977460 0.173876090 C19 C 0.394082290 0.352557100 0.250145300 C20 C 0.911794900 -0.170670480 0.056169470 C21 C 0.728879590 0.196146510 0.589072260 H1 H 0.543214920 -0.041685110 0.096017150 H2 H 0.779967970 -0.222237960 0.299367710 H3 H 0.715733920 0.261989420 0.421728510 H4 H 1.166733650 -0.134008360 0.151467310 H5 H 1.062447760 0.011998970 0.274166010 H6 H 0.838531990 0.325876140 0.174159680 H7 H 0.645919120 -0.190679600 -0.026030080 H8 H 0.419355790 0.134822530 0.308634460 H9 H 0.823773770 -0.437890160 0.385820510 H10 H 0.664506010 -0.451499280 0.455227180 H11 H 0.899321550 -0.367259440 0.503353070 H12 H 0.687775310 0.551162230 0.135890600 H13 H 0.268017270 0.359426000 0.269727910 H14 H 0.697306090 0.314296870 0.574656960 H15 H 0.859340790 0.227952370 0.638828530 H16 H 0.624663460 0.128429180 0.619818510 #END data_NPL2016_0K_PEJJOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7232 _cell_length_b 12.9205 _cell_length_c 18.2215 _cell_angle_alpha 90.0 _cell_angle_beta 95.3023 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.249249630 0.251047380 0.293770620 Cl2 Cl -0.796043350 0.020444650 -0.034734310 O1 O -0.657180970 -0.194231390 0.505457890 C1 C -0.416990350 0.005510170 0.269296080 C2 C -0.716867300 -0.133149990 0.383519650 C3 C -0.586691290 -0.081226550 0.161812900 C4 C -0.511552970 0.008082760 0.195086730 C5 C -0.523509860 0.100824460 0.154774800 C6 C 0.055730540 0.179083780 0.287223910 C7 C 0.028847520 0.103415860 0.233008720 C8 C -0.221231970 0.141559880 0.330505610 C9 C -0.368285440 -0.060231200 0.396604940 C10 C -0.654026180 -0.085185890 0.325686740 C11 C -0.068527320 0.199152610 0.335898910 C12 C -0.423938370 -0.108996580 0.455650830 C13 C -0.251375300 0.064205030 0.276951550 C14 C -0.477080920 -0.046377940 0.327928720 C15 C -0.603641290 -0.149418780 0.452556070 C16 C -0.125206920 0.047404650 0.227664030 C17 C -0.310354240 -0.127926620 0.525538570 C18 C -0.686162790 0.015616350 0.053859270 C19 C -0.900575620 -0.170723830 0.382589250 C20 C -0.673508880 -0.078007200 0.091602450 C21 C -0.611513800 0.105341500 0.084917300 H1 H -0.573564540 -0.154377740 0.190735410 H2 H -0.464441900 0.170385890 0.178912990 H3 H 0.126966840 0.089145560 0.195525340 H4 H -0.319320930 0.157180850 0.367835980 H5 H -0.234854670 -0.033802470 0.398941380 H6 H -0.740535600 -0.070594080 0.276606260 H7 H -0.046298650 0.259176220 0.377089680 H8 H -0.147730940 -0.010836670 0.185099440 H9 H -0.183407590 -0.091334970 0.523972540 H10 H -0.292127640 -0.210967800 0.535035770 H11 H -0.372265630 -0.098430510 0.572893490 H12 H -0.976340030 -0.150514980 0.331052310 H13 H -0.963228510 -0.137848650 0.428670650 H14 H -0.903440130 -0.254708320 0.389941790 H15 H -0.729662180 -0.147392100 0.066100390 H16 H -0.622103570 0.177424310 0.054626920 #END data_NPL2016_0K_PEJJOF02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 20.1058 _cell_length_b 10.7125 _cell_length_c 8.1524 _cell_angle_alpha 88.8463 _cell_angle_beta 88.002 _cell_angle_gamma 89.3802 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.247926260 0.692459320 0.218366380 Cl2 Cl 0.755921150 0.693759360 0.282862010 C1 C 0.443049850 1.188800850 0.186089630 C2 C 0.438157900 0.916064740 0.246287490 C3 C 0.321202070 0.778795810 0.228904550 C4 C 0.441673730 1.314978020 0.176990530 C5 C 0.379565860 0.953119230 0.331619590 C6 C 0.321376670 0.885193850 0.323847400 C7 C 0.436321340 0.807471100 0.152772470 C8 C 0.378374730 0.739260300 0.142964790 C9 C 0.386216520 1.388392790 0.102004690 C10 C 0.499730520 0.989034500 0.253779360 C11 C 0.553717680 1.189783070 0.308358060 C12 C 0.562551050 0.916966740 0.260033110 C13 C 0.681427650 0.779911010 0.274266350 C14 C 0.498584970 1.118346240 0.250909050 C15 C 0.553866760 1.316032330 0.306959050 C16 C 0.619988290 0.955966030 0.171204590 C17 C 0.679116650 0.888118640 0.177392400 C18 C 0.566543890 0.806604380 0.355452870 C19 C 0.625437870 0.738435650 0.363703280 C20 C 0.608825210 1.390727490 0.374527770 C21 C 0.497313580 1.387193010 0.239465590 O1 O 0.496676940 1.501987750 0.235111500 H1 H 0.402882490 1.137205270 0.135137980 H2 H 0.380211190 1.034616490 0.407848350 H3 H 0.276701010 0.913728320 0.391450250 H4 H 0.480713990 0.777266540 0.085156830 H5 H 0.377240220 0.656544410 0.069174170 H6 H 0.347824800 1.327173970 0.058545500 H7 H 0.405133650 1.446706040 -0.000535600 H8 H 0.363793620 1.452600090 0.191213840 H9 H 0.594562140 1.139024300 0.362771710 H10 H 0.617714580 1.038875490 0.093470590 H11 H 0.722888180 0.918141070 0.107038390 H12 H 0.523028730 0.774876070 0.425627360 H13 H 0.628209850 0.654290080 0.438886760 H14 H 0.648505370 1.330394520 0.419915560 H15 H 0.589835460 1.449383180 0.474305950 H16 H 0.629553580 1.454709380 0.280358970 #END data_NPL2016_0K_PENCEN02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8415 _cell_length_b 8.3216 _cell_length_c 14.9595 _cell_angle_alpha 81.3579 _cell_angle_beta 76.3762 _cell_angle_gamma 86.2508 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054565250 0.669580710 0.183377860 C2 C 0.029018620 0.771343210 0.105885220 C3 C -0.190171990 0.856944640 0.102770410 C4 C -0.376773490 0.837963800 0.177305580 C5 C -0.359011830 0.732273780 0.260543810 C6 C -0.136529570 0.645405700 0.263688930 C7 C -0.546055340 0.710756400 0.337352340 C8 C -0.527253360 0.606437950 0.419112080 C9 C -0.304529880 0.519471770 0.422264750 C10 C -0.115456420 0.542641430 0.343430300 C11 C -0.715361070 0.584085730 0.496956540 C12 C -1.054548370 0.330423090 0.816614290 C13 C -1.029107470 0.228673640 0.894129130 C14 C -0.809888780 0.143082770 0.897227090 C15 C -0.623264530 0.162043480 0.822699730 C16 C -0.640975570 0.267722130 0.739455480 C17 C -0.863447990 0.354585820 0.736307670 C18 C -0.453922600 0.289232540 0.662650200 C19 C -0.472719620 0.393550880 0.580888550 C20 C -0.695444060 0.480517050 0.577735880 C21 C -0.884516310 0.457349130 0.656566370 C22 C -0.284614890 0.415905300 0.503044960 H1 H 0.220619430 0.604653120 0.185803280 H2 H 0.175090120 0.788401200 0.045689350 H3 H -0.206187250 0.937280380 0.040291230 H4 H -0.543040740 0.902732980 0.175081340 H5 H -0.712261940 0.775687690 0.334970660 H6 H 0.050813770 0.477759500 0.345750870 H7 H -0.881578910 0.648987490 0.494601350 H8 H -1.220581900 0.395368010 0.814166840 H9 H -1.175189350 0.211627830 0.954320530 H10 H -0.793862850 0.062745030 0.959705450 H11 H -0.457016790 0.097258810 0.824943010 H12 H -0.287719010 0.224300350 0.665033850 H13 H -1.050783490 0.522234110 0.654243740 H14 H -0.118401840 0.350997010 0.505400390 C23 C 0.456535880 0.688117140 0.783840940 C24 C 0.460952660 0.654362000 0.875341420 C25 C 0.647248340 0.710769910 0.908755710 C26 C 0.823040330 0.799092580 0.849572350 C27 C 0.826488230 0.837884550 0.752620640 C28 C 0.637431290 0.780642100 0.718705770 C29 C 1.003149030 0.927510040 0.690904830 C30 C 1.005329920 0.965234660 0.595490390 C31 C 0.816054600 0.907925020 0.561537600 C32 C 0.637224310 0.816710010 0.625275010 C33 C 1.183119850 1.055680840 0.532737500 C34 C 1.543639900 1.312404270 0.215973600 C35 C 1.539203740 1.346150400 0.124474510 C36 C 1.352906000 1.289740510 0.091062230 C37 C 1.177121070 1.201417850 0.150250380 C38 C 1.173687620 1.162634010 0.247201730 C39 C 1.362748570 1.219879370 0.281112610 C40 C 0.997028880 1.073009530 0.308917490 C41 C 0.994852190 1.035287980 0.404331800 C42 C 1.184127400 1.092596570 0.438284630 C43 C 1.362957550 1.183811460 0.374544320 C44 C 0.817060110 0.944839730 0.467084780 H15 H 0.315462960 0.645448810 0.758417230 H16 H 0.322935830 0.584259000 0.923771400 H17 H 0.646999220 0.682382370 0.981893950 H18 H 0.964342250 0.841925190 0.874793850 H19 H 1.144384960 0.970259230 0.716277440 H20 H 0.495918800 0.773910980 0.599964450 H21 H 1.324374910 1.098450500 0.558077390 H22 H 1.684717980 1.355077580 0.241392280 H23 H 1.677215500 1.416253380 0.076040700 H24 H 1.353151060 1.318126060 0.017925060 H25 H 1.035814200 1.158582390 0.125033840 H26 H 0.855793910 1.030259340 0.283546850 H27 H 1.504263010 1.226610440 0.399853910 H28 H 0.675806020 0.902070050 0.441744880 #END data_NPL2016_0K_PENCEN05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8408 _cell_length_b 8.3128 _cell_length_c 14.9798 _cell_angle_alpha 81.2223 _cell_angle_beta 76.3957 _cell_angle_gamma 86.2967 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177261270 0.200895820 0.150468060 C2 C 0.353260500 0.289273680 0.091240940 C3 C 0.539751640 0.345856280 0.124455140 C4 C 0.544129460 0.312175590 0.215887080 C5 C 0.363040510 0.219601760 0.281089340 C6 C 0.173784990 0.162190680 0.247354930 C7 C 0.363227080 0.183625170 0.374452120 C8 C 0.184225570 0.092372220 0.438273160 C9 C -0.005238700 0.034903220 0.404502530 C10 C -0.003040690 0.072529970 0.309153200 C11 C 0.183208170 0.055558240 0.532657730 C12 C -0.177280010 -0.200905150 0.849526570 C13 C -0.353257650 -0.289268150 0.908788830 C14 C -0.539731200 -0.345817310 0.875544430 C15 C -0.544126070 -0.312152070 0.784115050 C16 C -0.363048010 -0.219596420 0.718905710 C17 C -0.173799060 -0.162202270 0.752639740 C18 C -0.363232220 -0.183625270 0.625542120 C19 C -0.184220770 -0.092382070 0.561724200 C20 C 0.005244940 -0.034918440 0.595494990 C21 C 0.003042630 -0.072548350 0.690842510 C22 C -0.183200740 -0.055570380 0.467337750 H1 H 0.035854810 0.157968510 0.125352140 H2 H 0.353527920 0.317594690 0.018156320 H3 H 0.677885730 0.415994230 0.075953030 H4 H 0.685315660 0.354942460 0.241200210 H5 H 0.504668280 0.226539400 0.399631040 H6 H -0.144415250 0.029663660 0.283915230 H7 H 0.324606910 0.098447960 0.557859980 H8 H -0.035845180 -0.157969790 0.874624610 H9 H -0.353517830 -0.317584110 0.981871310 H10 H -0.677889320 -0.415947480 0.924038750 H11 H -0.685338670 -0.354915440 0.758816520 H12 H -0.504674290 -0.226538410 0.600363170 H13 H 0.144416710 -0.029688300 0.716083590 H14 H -0.324597900 -0.098464360 0.442136590 C23 C 0.054202330 0.669005740 0.183456630 C24 C 0.028806690 0.770725510 0.105851070 C25 C -0.190278170 0.856416170 0.102624910 C26 C -0.376807500 0.837580670 0.177114520 C27 C -0.359132050 0.731939310 0.260448930 C28 C -0.136799010 0.644972160 0.263726690 C29 C -0.546082600 0.710553840 0.337220590 C30 C -0.527305430 0.606272990 0.419069930 C31 C -0.304713740 0.519207880 0.422353410 C32 C -0.115752730 0.542242660 0.343555160 C33 C -0.715307330 0.584047830 0.496883010 C34 C -1.054315730 0.330716960 0.816653460 C35 C -1.028894760 0.228998400 0.894255210 C36 C -0.809806000 0.143314140 0.897480150 C37 C -0.623286130 0.162153380 0.822987410 C38 C -0.640981950 0.267793410 0.739654870 C39 C -0.863321850 0.354753130 0.736379350 C40 C -0.454035200 0.289177620 0.662882290 C41 C -0.472819120 0.393456160 0.581033000 C42 C -0.695409960 0.480519360 0.577751550 C43 C -0.884371930 0.457480270 0.656550000 C44 C -0.284816300 0.415680380 0.503220940 H15 H 0.220130680 0.603983060 0.186003370 H16 H 0.174814790 0.787671640 0.045689720 H17 H -0.206283300 0.936730540 0.040081070 H18 H -0.542952830 0.902441050 0.174772070 H19 H -0.712185000 0.775560880 0.334740660 H20 H 0.050416100 0.477287150 0.345973860 H21 H -0.881426930 0.649023420 0.494432570 H22 H -1.220253050 0.395731400 0.814111880 H23 H -1.174897270 0.212049520 0.954419640 H24 H -0.793791290 0.063003320 0.960024870 H25 H -0.457135740 0.097300180 0.825325670 H26 H -0.287931780 0.224171550 0.665361190 H27 H -1.050542810 0.522435970 0.654133210 H28 H -0.118700560 0.350701480 0.505671490 #END data_NPL2016_0K_PENCEN10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.8393 _cell_length_b 8.3304 _cell_length_c 15.9696 _cell_angle_alpha 66.0531 _cell_angle_beta 79.6735 _cell_angle_gamma 86.2365 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218488370 0.918889700 -0.002932860 C2 C 0.117791040 0.941730440 0.077797740 C3 C 0.227916000 0.886123250 0.156702650 C4 C 0.127030400 0.909227080 0.236379790 C5 C 0.237780270 0.853118360 0.316743670 C6 C 0.134756390 0.877428610 0.394195650 C7 C -0.087585890 0.959973200 0.397160770 C8 C -0.199647910 1.015513540 0.322571980 C9 C -0.098617100 0.992998650 0.239390390 C10 C -0.208787250 1.048250840 0.162517310 C11 C 0.108242220 0.974359050 -0.080830700 C12 C -0.218386840 1.081075240 0.002925680 C13 C -0.117669600 1.058225660 -0.077799350 C14 C -0.227895770 1.113866490 -0.156680010 C15 C -0.127054830 1.090780180 -0.236367250 C16 C -0.237843960 1.146900970 -0.316722300 C17 C -0.134860800 1.122607300 -0.394183440 C18 C 0.087479030 1.040067250 -0.397168560 C19 C 0.199579370 0.984513810 -0.322589650 C20 C 0.098598180 1.007009230 -0.239397050 C21 C 0.208831180 0.951737510 -0.162537300 C22 C -0.108139710 1.025604940 0.080821460 H1 H 0.387084000 0.856303680 -0.005208030 H2 H 0.396533050 0.823516580 0.154497200 H3 H 0.406282460 0.790578640 0.314403350 H4 H 0.220629810 0.834304490 0.454429560 H5 H -0.166158900 0.977898130 0.459585990 H6 H -0.368165380 1.078092290 0.324727160 H7 H -0.377397610 1.110841510 0.164795790 H8 H -0.386981560 1.143661390 0.005196800 H9 H -0.396507220 1.176466440 -0.154445590 H10 H -0.406344800 1.209437280 -0.314366980 H11 H -0.220765600 1.165740660 -0.454409700 H12 H 0.166020330 1.022153930 -0.459600170 H13 H 0.368095420 0.921939520 -0.324760790 H14 H 0.377439990 0.889151490 -0.164839820 C23 C 0.715907070 0.588309480 0.967031930 C24 C 0.622402010 0.530775620 1.061524840 C25 C 0.737473500 0.558313940 1.125220550 C26 C 0.643806370 0.500966130 1.218693010 C27 C 0.759551570 0.528420510 1.283782340 C28 C 0.663596590 0.470684600 1.375324320 C29 C 0.443863390 0.380807010 1.408829300 C30 C 0.327263190 0.351601960 1.349693410 C31 C 0.420802940 0.409749750 1.252697030 C32 C 0.305878460 0.381779420 1.191023960 C33 C 0.600892900 0.560554910 0.904320760 C34 C 0.284137020 0.411703300 1.032854930 C35 C 0.377631170 0.469233400 0.938361810 C36 C 0.262562560 0.441694990 0.874665130 C37 C 0.356233780 0.499045740 0.781193790 C38 C 0.240493380 0.471591210 0.716102480 C39 C 0.336451420 0.529329080 0.624561590 C40 C 0.556183810 0.619208750 0.591057670 C41 C 0.672780060 0.648411860 0.650195480 C42 C 0.579237180 0.590261090 0.747190740 C43 C 0.694158800 0.618232540 0.808863830 C44 C 0.399145270 0.439455990 1.095567000 H15 H 0.882521950 0.656460930 0.941627900 H16 H 0.904108470 0.626466550 1.099841850 H17 H 0.926067240 0.596554410 1.258296550 H18 H 0.753179030 0.492411260 1.423716470 H19 H 0.370942520 0.336064200 1.481998590 H20 H 0.160718140 0.283502720 1.374994970 H21 H 0.139252120 0.313615590 1.216468750 H22 H 0.117522210 0.343552860 1.058258990 H23 H 0.095927620 0.373543420 0.900042840 H24 H 0.073977680 0.403457340 0.741587260 H25 H 0.246870900 0.507602370 0.576168450 H26 H 0.629106690 0.663952520 0.517888420 H27 H 0.839324240 0.716512130 0.624895950 H28 H 0.860784250 0.686397440 0.783419050 #END data_NPL2016_0K_PERYTN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,-y,-z 4 1/2-x,+y,1/2+z _cell_length_a 12.9443 _cell_length_b 13.6236 _cell_length_c 6.6234 _cell_angle_alpha 90.3505 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093223310 0.229184020 0.305456320 C2 C -0.025226040 0.158212310 0.044038320 C3 C -0.002677300 0.248919070 0.175058190 C4 C -0.097974530 0.273280670 0.304414220 C5 C 0.021152950 0.338930960 0.043558370 N1 N 0.147236540 0.096961070 0.525560160 N2 N -0.147834080 0.106852660 -0.209757790 N3 N -0.148843600 0.409299280 0.520692570 N4 N 0.146418050 0.388621030 -0.205453780 O1 O 0.063588060 0.155788010 0.450064750 O2 O -0.106341560 0.186663530 -0.092370400 O3 O 0.117573340 0.034463140 0.636994840 O4 O -0.214157700 0.133152970 -0.322317750 O5 O 0.233048700 0.117646070 0.470398440 O6 O -0.111724600 0.026784060 -0.180492170 O7 O -0.066427640 0.348233120 0.445637700 O8 O 0.103402140 0.309544150 -0.090085380 O9 O -0.117738420 0.472111290 0.631399360 O10 O 0.213510390 0.361472960 -0.316081650 O11 O -0.235060490 0.389909580 0.465589070 O12 O 0.110371980 0.468971780 -0.177195390 H1 H 0.156980080 0.202731920 0.212946910 H2 H -0.050291620 0.096898280 0.136923540 H3 H 0.116815390 0.295524850 0.385991760 H4 H 0.043061320 0.136922820 -0.042026990 H5 H -0.161014720 0.299659710 0.210561300 H6 H 0.045385930 0.400811330 0.137091710 H7 H -0.123542930 0.208890390 0.387844780 H8 H -0.046276050 0.359681080 -0.045077020 #END data_NPL2016_0K_PERYTN11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 9.3851 _cell_length_b 9.3872 _cell_length_c 6.5577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0184 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618177800 0.570061330 0.130470500 C2 C 0.386432130 0.429469950 0.131536060 C3 C 0.570604960 0.383711040 -0.133682690 C4 C 0.502131130 0.499571560 -0.000516950 C5 C 0.432030970 0.616578570 -0.130400100 O1 O 0.664987200 0.463463450 0.273542300 O2 O 0.863396350 0.597000240 0.309958510 O3 O 0.832980910 0.403276140 0.488011570 O4 O 0.339988020 0.536442830 0.274130290 O5 O 0.140853250 0.403931330 0.310568950 O6 O 0.172294000 0.597628920 0.488342270 O7 O 0.461752740 0.336943270 -0.273183870 O8 O 0.593266940 0.137253630 -0.311218210 O9 O 0.398883340 0.169701050 -0.487233840 O10 O 0.539507080 0.664365580 -0.271311760 O11 O 0.402481370 0.859697860 -0.313606820 O12 O 0.597795930 0.831088780 -0.488771250 N1 N 0.801100350 0.491988530 0.365870240 N2 N 0.203687290 0.508643760 0.366393610 N3 N 0.488289910 0.200332620 -0.365460220 N4 N 0.508959160 0.798844160 -0.367051780 H1 H 0.706809870 0.605157650 0.035997130 H2 H 0.574881920 0.660665360 0.214089050 H3 H 0.297626290 0.394231710 0.037444840 H4 H 0.429789670 0.339008290 0.215506200 H5 H 0.607060950 0.295138830 -0.040075100 H6 H 0.660018040 0.426745730 -0.220230980 H7 H 0.396476990 0.704358630 -0.034655680 H8 H 0.341740560 0.574094380 -0.215732430 #END data_NPL2016_0K_PHENAZ04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.8536 _cell_length_b 5.7582 _cell_length_c 11.4858 _cell_angle_alpha 90.0 _cell_angle_beta 100.6484 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.798225160 0.056086890 0.955321850 N2 N 1.201765190 -0.056090750 1.044737690 C1 C 0.946763610 0.181341190 0.926378230 C2 C 0.848167970 -0.124346780 1.028243680 C3 C 0.696178520 -0.264044280 1.062138580 C4 C 0.902527400 0.375590930 0.848998690 C5 C 0.744907610 -0.448654840 1.136467570 C6 C 1.052486520 0.504996660 0.818684460 C7 C 1.053227720 -0.181354180 1.073683360 C8 C 1.151824320 0.124338730 0.971813940 C9 C 1.303803650 0.264049310 0.937910100 C10 C 1.097502150 -0.375602260 1.151068780 C11 C 1.255082630 0.448663860 0.863582050 C12 C 0.947501760 -0.504975480 1.181362120 H1 H 0.543695050 -0.217401700 1.026761850 H2 H 0.629112740 -0.554528570 1.162084660 H3 H 1.018407980 0.652519310 0.759861190 H4 H 0.747516580 0.414423980 0.816237330 H5 H 1.456290040 0.217407540 0.973282910 H6 H 1.370888590 0.554528460 0.837970930 H7 H 0.981558190 -0.652504950 1.240184450 H8 H 1.252506940 -0.414442290 1.183832150 #END data_NPL2016_0K_PHENAZ11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.3952 _cell_length_b 10.9665 _cell_length_c 6.8026 _cell_angle_alpha 90.0 _cell_angle_beta 101.5805 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026999030 0.149039730 0.327022400 C2 C 0.071896020 0.135306000 0.538698650 C3 C 0.012672340 0.184450270 0.679798340 C4 C -0.084968570 0.243493250 0.614627030 C5 C -0.129323280 0.257060960 0.405493840 C6 C -0.075194800 0.211329400 0.265497680 C7 C 0.174771340 0.047023570 0.254161640 C8 C 0.233992280 -0.002121840 0.113054700 C9 C 0.331631390 -0.061165960 0.178221840 C10 C 0.375988900 -0.074733520 0.387358250 C11 C 0.321864280 -0.029003880 0.527358640 C12 C 0.219666460 0.033289620 0.465841720 N1 N 0.079159500 0.104675500 0.188154380 N2 N 0.167508850 0.077653000 0.604709950 H1 H 0.048222050 0.172846560 0.837576510 H2 H -0.129809190 0.280756820 0.722168570 H3 H -0.206971750 0.304360740 0.358344650 H4 H -0.106962530 0.220317980 0.105855150 H5 H 0.198438770 0.009482600 -0.044721750 H6 H 0.376471200 -0.098431740 0.070680150 H7 H 0.453637430 -0.122034200 0.434499440 H8 H 0.353632070 -0.037993560 0.687002130 #END data_NPL2016_0K_PHENOL03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 5.8822 _cell_length_b 9.3153 _cell_length_c 14.5922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.221 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.829882760 0.511593210 0.246401510 C1 C 0.888277990 0.410074280 0.182641830 C2 C 1.096721770 0.409881670 0.136965690 C3 C 1.145438180 0.304071880 0.072184710 C4 C 0.987328310 0.198770540 0.052258820 C5 C 0.779067410 0.200125030 0.097966940 C6 C 0.728756710 0.304889280 0.162918320 H1 H 0.960123370 0.570479810 0.257770230 H2 H 1.220290370 0.492191930 0.152017550 H3 H 1.307927430 0.304594210 0.037168100 H4 H 1.025594860 0.116711270 0.001783680 H5 H 0.654492710 0.118689870 0.083045840 H6 H 0.567951360 0.307158520 0.199042610 O2 O 0.535038980 0.493814430 0.389657500 C7 C 0.588188580 0.389933160 0.452571890 C8 C 0.794030620 0.313679040 0.451119690 C9 C 0.838542070 0.209568750 0.517478040 C10 C 0.679569640 0.181232290 0.585518010 C11 C 0.474561160 0.258243510 0.586605780 C12 C 0.428012880 0.362169490 0.520671100 H7 H 0.654601890 0.496761170 0.344677950 H8 H 0.918900810 0.335701780 0.398304490 H9 H 0.998736820 0.150740000 0.515752050 H10 H 0.714719460 0.100291560 0.637068380 H11 H 0.349386570 0.237175400 0.639262020 H12 H 0.269541100 0.422693570 0.520592230 O3 O 0.165543870 0.656316310 0.330336090 C13 C 0.209601410 0.800031470 0.331504300 C14 C 0.041039870 0.893042990 0.298058350 C15 C 0.077811070 1.040064380 0.297537530 C16 C 0.281080040 1.095869180 0.330322320 C17 C 0.448169990 1.002535870 0.363742920 C18 C 0.413497200 0.854932740 0.364449710 H13 H 0.289893530 0.606334840 0.359753890 H14 H -0.116049050 0.848194670 0.273001960 H15 H -0.053744550 1.111677820 0.271427870 H16 H 0.308581630 1.210584750 0.329814520 H17 H 0.607015270 1.044242080 0.389477030 H18 H 0.544634270 0.782486490 0.390395970 #END data_NPL2016_0K_PHENOL11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.6434 _cell_length_b 5.2934 _cell_length_c 12.3809 _cell_angle_alpha 90.0 _cell_angle_beta 95.5866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.702801210 0.467346750 0.297784390 C1 C 0.690034720 0.428775500 0.187938040 C2 C 0.627569130 0.225833420 0.140269220 C3 C 0.615964730 0.198902450 0.027837700 C4 C 0.665142860 0.374486140 -0.037533860 C5 C 0.726516420 0.578007950 0.010729450 C6 C 0.739279670 0.605998880 0.122862550 H1 H 0.681493740 0.313464750 0.332183600 H2 H 0.588133300 0.089707220 0.190927360 H3 H 0.567694390 0.040175220 -0.008488060 H4 H 0.655735650 0.353385750 -0.124956030 H5 H 0.765131250 0.716110770 -0.039333990 H6 H 0.786973120 0.762558050 0.161527580 O2 O 0.689664590 0.968870550 0.393213640 C7 C 0.670569950 0.927146580 0.499136400 C8 C 0.718489840 0.722278820 0.558509510 C9 C 0.697958870 0.692574990 0.666729870 C10 C 0.631168520 0.867525760 0.716611520 C11 C 0.584648880 1.073158530 0.657009090 C12 C 0.603862270 1.103778410 0.548733250 H7 H 0.716189420 0.813329120 0.363906360 H8 H 0.771716580 0.586968800 0.520204120 H9 H 0.735065700 0.532321300 0.712126190 H10 H 0.615626850 0.844320730 0.800873790 H11 H 0.532589000 1.210790050 0.695004610 H12 H 0.568013460 1.261938950 0.501280660 O3 O 0.009553200 0.820273940 0.452226880 C13 C 0.014537850 0.865298320 0.343879090 C14 C -0.040709470 1.070796860 0.290721830 C15 C -0.034396890 1.104102380 0.179876790 C16 C 0.025481630 0.932230750 0.121349530 C17 C 0.079455210 0.726015890 0.174906370 C18 C 0.074402700 0.691756070 0.285637050 H13 H -0.015052230 0.973574920 0.484908810 H14 H -0.088529920 1.203842080 0.335890310 H15 H -0.077139940 1.264798480 0.139306520 H16 H 0.029981120 0.958252760 0.035099430 H17 H 0.126255270 0.590759490 0.130175150 H18 H 0.116172830 0.533071030 0.328424300 #END data_NPL2016_0K_PHISCY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.4869 _cell_length_b 13.8153 _cell_length_c 9.9962 _cell_angle_alpha 89.9669 _cell_angle_beta 130.8937 _cell_angle_gamma 90.0376 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.347537430 0.131776910 0.210848260 O2 O 0.499988500 -0.154385740 0.249261340 O3 O 0.653573770 0.131588770 0.289509410 N1 N 0.414645690 -0.012390530 0.207373800 N2 N 0.500669120 0.134961930 0.250501290 N3 N 0.585884720 -0.012575680 0.292002290 C1 C 0.415989800 0.088308750 0.224674780 C2 C 0.567793660 0.289013990 0.410364490 C3 C 0.567613730 0.389703150 0.409987890 C4 C 0.321832650 -0.064471200 0.155389030 C5 C 0.254186070 -0.108738170 -0.009601630 C6 C 0.164978970 -0.159614060 -0.060505980 C7 C 0.143700570 -0.165454520 0.053062110 C8 C 0.211930100 -0.120593770 0.218018540 C9 C 0.301604470 -0.070135440 0.269996070 C10 C 0.500228090 -0.067231750 0.249798080 C11 C 0.586349900 0.088402610 0.279650130 C12 C 0.500712850 0.239543670 0.250617370 C13 C 0.433303850 0.288952220 0.090820990 C14 C 0.433040770 0.389641650 0.091067450 C15 C 0.500214250 0.440025300 0.250496900 C16 C 0.678485610 -0.064965720 0.343925490 C17 C 0.746601370 -0.108659650 0.509434490 C18 C 0.835591550 -0.159710530 0.560037390 C19 C 0.856218790 -0.166215280 0.445681040 C20 C 0.787587940 -0.121829860 0.280287160 C21 C 0.698122040 -0.071207320 0.228621750 H1 H 0.619687820 0.248824160 0.533199000 H2 H 0.619950190 0.428752160 0.534116930 H3 H 0.271929180 -0.103833220 -0.096248190 H4 H 0.112222730 -0.194599200 -0.188732890 H5 H 0.074060100 -0.204926840 0.013095360 H6 H 0.195474210 -0.124881900 0.306503130 H7 H 0.354983620 -0.034604680 0.397433750 H8 H 0.381522550 0.248692440 -0.031913370 H9 H 0.380475910 0.428641630 -0.033109350 H10 H 0.500015110 0.518454710 0.250447690 H11 H 0.729353940 -0.103246360 0.596697420 H12 H 0.888694840 -0.194289820 0.688641320 H13 H 0.925689970 -0.205821760 0.485392750 H14 H 0.803575850 -0.126620720 0.191235130 H15 H 0.644371340 -0.036039500 0.100851910 #END data_NPL2016_0K_PHISCY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.1539 _cell_length_b 37.3295 _cell_length_c 7.6867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.600494940 0.467480110 0.596596580 O2 O 0.667140350 0.581735660 0.564693350 O3 O 0.730274220 0.505557190 0.987575670 N1 N 0.666931330 0.485210530 0.790525180 N2 N 0.632973850 0.524834400 0.577762980 N3 N 0.699844540 0.544782820 0.779480490 C1 C 0.630854050 0.490536730 0.650495230 C2 C 0.666900890 0.552853630 0.634520320 C3 C 0.702173960 0.511203240 0.861064150 C4 C 0.667226620 0.450217150 0.870952240 C5 C 0.712827340 0.428013650 0.848840160 C6 C 0.713269320 0.394416950 0.927098390 C7 C 0.668158310 0.383199740 1.025941570 C8 C 0.622603930 0.405663330 1.046991330 C9 C 0.622114180 0.439368150 0.969823860 C10 C 0.597759310 0.531760300 0.429466850 C11 C 0.542057250 0.539181260 0.455705360 C12 C 0.508182680 0.545744960 0.312841200 C13 C 0.530222860 0.544960960 0.145444210 C14 C 0.586190770 0.537543240 0.120736470 C15 C 0.620163670 0.530835470 0.263189640 C16 C 0.731990390 0.573513920 0.854956830 C17 C 0.705353250 0.604331490 0.912485270 C18 C 0.736402970 0.632120250 0.983217700 C19 C 0.793703030 0.629026220 0.996682950 C20 C 0.819993030 0.598067350 0.938453170 C21 C 0.789213870 0.570281650 0.866501910 H1 H 0.747621910 0.437107430 0.771845260 H2 H 0.748802780 0.377034810 0.910718710 H3 H 0.668503230 0.356990800 1.086519840 H4 H 0.587437380 0.396996600 1.123670590 H5 H 0.586971850 0.457084570 0.984930800 H6 H 0.525563070 0.539646080 0.586654790 H7 H 0.464652410 0.551468190 0.332335090 H8 H 0.503801200 0.550121610 0.034316300 H9 H 0.603426950 0.536953750 -0.009339380 H10 H 0.663761340 0.525078440 0.246222380 H11 H 0.660880320 0.606644180 0.900465650 H12 H 0.715731020 0.656193960 1.027656520 H13 H 0.817786520 0.650685260 1.052171320 H14 H 0.864552360 0.595502440 0.948592900 H15 H 0.809272760 0.546096540 0.821505340 #END data_NPL2016_0K_PHTGLY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3639 _cell_length_b 7.8641 _cell_length_c 15.3385 _cell_angle_alpha 90.0 _cell_angle_beta 98.8579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130581920 0.162199220 0.685096660 C2 C 0.294490360 0.155559030 0.501424480 C3 C 0.491795450 0.320800230 0.416119410 C4 C 0.759098440 0.366612030 0.500940350 C5 C 0.560231940 0.217724430 0.566132810 C6 C 0.196572670 0.020612710 0.631138130 C7 C 0.450203890 0.237101960 0.488722620 C8 C 0.648836170 0.385889510 0.423304170 C9 C 0.715932670 0.281541390 0.573894390 C10 C 0.478537940 0.124171950 0.631417440 O1 O -0.016839610 0.207233130 0.803147550 O2 O 0.169184680 0.144669980 0.451091050 O3 O 0.132998020 0.310342410 0.665269410 O4 O 0.528692920 0.085947840 0.706904310 N1 N 0.081264190 0.100828650 0.760903960 N2 N 0.323265950 0.086067170 0.586958830 H1 H 0.099065050 -0.023344620 0.580452730 H2 H 0.405126100 0.335257830 0.356418120 H3 H 0.879832790 0.418795720 0.504549610 H4 H 0.053734390 0.243425280 0.855602380 H5 H 0.243232510 -0.085935540 0.673061610 H6 H 0.685811350 0.452715250 0.367936640 H7 H 0.800213280 0.266081510 0.634445800 H8 H 0.043475870 -0.021510050 0.761258190 #END data_NPL2016_0K_PHTGLY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5853 _cell_length_b 16.53 _cell_length_c 8.0658 _cell_angle_alpha 90.0 _cell_angle_beta 119.8067 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585051590 0.194244000 0.438060920 C2 C 0.964264720 0.104435710 0.633405430 C3 C 1.178130510 0.010315750 0.914283710 C4 C 1.057466130 -0.124376600 0.899840620 C5 C 0.884593860 -0.028704350 0.657008800 C6 C 0.680623850 0.148627770 0.347021350 C7 C 1.021290530 0.028237380 0.747122960 C8 C 1.194519980 -0.067299020 0.990136550 C9 C 0.899578900 -0.105688390 0.730799230 C10 C 0.734853950 0.009096290 0.482733130 O1 O 0.410242900 0.309988980 0.400026550 O2 O 1.041280830 0.168357220 0.662417260 O3 O 0.606456330 0.178164900 0.593459650 O4 O 0.590929190 -0.018574260 0.368061620 N1 N 0.464809200 0.251060440 0.314015930 N2 N 0.795674730 0.087062150 0.474464020 H1 H 0.762032520 0.190596330 0.317362270 H2 H 1.283196130 0.055122380 0.983112850 H3 H 1.073966020 -0.183984630 0.962327280 H4 H 0.281144640 0.309779900 0.323254680 H5 H 0.581479580 0.119887140 0.214263890 H6 H 1.315148220 -0.083543360 1.121222330 H7 H 0.792303220 -0.149344550 0.659785280 H8 H 0.502181590 0.277785700 0.225782950 #END data_NPL2016_0K_PHTRPL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.5117 _cell_length_b 10.3783 _cell_length_c 9.1746 _cell_angle_alpha 86.8415 _cell_angle_beta 104.482 _cell_angle_gamma 91.0093 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068353140 0.459630170 0.336970330 C2 C 0.105725970 0.335805860 0.298794730 C3 C 0.051727000 0.215825750 0.313685190 C4 C 0.090464530 0.091575440 0.276191680 C5 C 0.180448530 0.070305160 0.372160450 C6 C 0.219159000 -0.054554990 0.340029880 C7 C 0.164032110 -0.171238680 0.356950780 C8 C 0.074907330 -0.151516900 0.259385260 C9 C 0.034851700 -0.027027590 0.291878250 C10 C -0.020969750 0.479296240 0.241045110 C11 C -0.075356840 0.360612430 0.255180850 C12 C -0.038447940 0.235665650 0.216303840 C13 C -0.093896500 0.116854110 0.229919580 C14 C -0.183776090 0.133835240 0.132070580 C15 C -0.239460290 0.016912950 0.146694160 C16 C -0.201340320 -0.106589080 0.110164150 C17 C -0.111538010 -0.124902890 0.205468680 C18 C -0.054907580 -0.007585780 0.193118950 H1 H 0.107768480 0.542580950 0.321445280 H2 H 0.067910430 0.453140200 0.456571900 H3 H 0.168593420 0.323148510 0.371798150 H4 H 0.112609640 0.345854140 0.182660590 H5 H 0.048384040 0.204107970 0.432078890 H6 H 0.092856280 0.102297890 0.157234770 H7 H 0.179883260 0.068134720 0.491778110 H8 H 0.220238680 0.151455860 0.353582460 H9 H 0.281870080 -0.067005030 0.414677730 H10 H 0.226901420 -0.046962160 0.224460650 H11 H 0.162080270 -0.185733240 0.475439780 H12 H 0.190646830 -0.259127420 0.327581790 H13 H 0.036855690 -0.234965360 0.277782400 H14 H 0.075538560 -0.147791850 0.139775440 H15 H 0.031040950 -0.035832440 0.410174680 H16 H -0.048714770 0.564990970 0.273142550 H17 H -0.019751820 0.496791220 0.122537180 H18 H -0.138006880 0.376990750 0.182698170 H19 H -0.082306210 0.348818690 0.371189210 H20 H -0.034998160 0.247149680 0.097938260 H21 H -0.097237940 0.105281820 0.348348660 H22 H -0.181600510 0.150254110 0.013779950 H23 H -0.212070480 0.219595430 0.161933420 H24 H -0.302203240 0.032130270 0.073119400 H25 H -0.246676540 0.007126990 0.262518170 H26 H -0.201161670 -0.101168280 -0.009568930 H27 H -0.239466780 -0.190682410 0.127349160 H28 H -0.085498920 -0.210901070 0.171342940 H29 H -0.112098250 -0.143119900 0.324320110 H30 H -0.050946990 0.004595830 0.075075750 #END data_NPL2016_0K_PHTRPL03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.7612 _cell_length_b 15.3404 _cell_length_c 5.2055 _cell_angle_alpha 90.0 _cell_angle_beta 95.8157 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522607140 0.179319470 0.686301050 C2 C 0.498287530 0.250027560 0.485019910 C3 C 0.556617640 0.320079510 0.470550140 C4 C 0.628559270 0.279106870 0.413852600 C5 C 0.652762090 0.207622210 0.611821950 C6 C 0.593946370 0.137777610 0.626860700 C7 C 0.463270440 0.111248780 0.707008790 C8 C 0.392037070 0.152180080 0.762057710 C9 C 0.367705200 0.220473150 0.558591860 C10 C 0.425858390 0.289434140 0.539036910 C11 C 0.533922010 0.391719730 0.272225440 C12 C 0.591342090 0.461956000 0.259219070 C13 C 0.662580630 0.421706740 0.202845920 C14 C 0.685881840 0.350210890 0.398520940 C15 C 0.723978790 0.165236480 0.556604690 C16 C 0.748229010 0.093368140 0.749702480 C17 C 0.690070640 0.024204120 0.760450060 C18 C 0.619478300 0.065729150 0.820258450 H1 H 0.532228680 0.212001190 0.875031960 H2 H 0.490478000 0.217699030 0.295335110 H3 H 0.565290660 0.351207080 0.661796490 H4 H 0.619787050 0.247711770 0.223019980 H5 H 0.661317700 0.238931900 0.802848950 H6 H 0.584687330 0.107367560 0.434694690 H7 H 0.479837890 0.064167170 0.858590100 H8 H 0.455548570 0.074421630 0.525283230 H9 H 0.398585040 0.183227740 0.952945190 H10 H 0.351279900 0.101485810 0.770548800 H11 H 0.318006290 0.251736260 0.603494880 H12 H 0.355962270 0.188480550 0.370502640 H13 H 0.407460780 0.335940940 0.387999380 H14 H 0.433392510 0.326428910 0.720475830 H15 H 0.484277950 0.422446800 0.317839240 H16 H 0.522401570 0.361410410 0.081325990 H17 H 0.598692680 0.496462350 0.444697290 H18 H 0.573518010 0.510599060 0.112758270 H19 H 0.704260310 0.471701020 0.204609920 H20 H 0.656766110 0.393570210 0.008025270 H21 H 0.735926030 0.321468290 0.349128110 H22 H 0.697510230 0.379492230 0.590825980 H23 H 0.766043220 0.214427810 0.558495460 H24 H 0.717538510 0.137743370 0.360751440 H25 H 0.760226800 0.122274760 0.942086630 H26 H 0.798084230 0.063974510 0.698873850 H27 H 0.706775110 -0.025546160 0.904883930 H28 H 0.681837230 -0.009348240 0.573590680 H29 H 0.578629070 0.015207890 0.823415590 H30 H 0.626316870 0.094038440 1.015098410 #END data_NPL2016_0K_PICAMD02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3578 _cell_length_b 6.9194 _cell_length_c 16.4551 _cell_angle_alpha 90.0 _cell_angle_beta 102.8351 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.200450850 0.815378050 0.961192170 N1 N -0.276974250 0.525484070 0.834000800 N2 N -0.234676010 0.838228510 0.934609790 C1 C -0.046069280 0.563802770 0.882131240 C2 C 0.157139430 0.433489330 0.895021840 C3 C 0.119898160 0.256230130 0.854459990 C4 C -0.117788660 0.216485760 0.802891120 C5 C -0.309769060 0.355553670 0.794747500 C6 C -0.011463140 0.753706970 0.928667850 H1 H -0.230887640 0.964647980 0.965107090 H2 H -0.402515170 0.786189360 0.901677880 H3 H 0.337187110 0.474853110 0.935440460 H4 H 0.273054860 0.150766430 0.862977600 H5 H -0.155144390 0.080377830 0.769936480 H6 H -0.498042450 0.329010190 0.755506700 #END data_NPL2016_0K_PICAMD03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5357 _cell_length_b 10.9826 _cell_length_c 20.2258 _cell_angle_alpha 90.0 _cell_angle_beta 97.6251 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319080740 0.359662720 0.206702170 C2 C 0.533982750 0.292519690 0.210648180 C3 C 0.604097580 0.224507210 0.267903890 C4 C 0.457373910 0.226378300 0.318709080 C5 C 0.245536780 0.296285030 0.309992360 C6 C 0.240323190 0.434168550 0.144727380 N1 N 0.176207370 0.361683200 0.255172070 N2 N 0.015853180 0.484499320 0.143118130 O1 O 0.370450520 0.445116430 0.100935320 H1 H 0.639125980 0.295843480 0.169272180 H2 H 0.769984920 0.170988090 0.272887250 H3 H 0.505088160 0.174847490 0.364219770 H4 H 0.126628860 0.299842730 0.348534890 H5 H -0.034343550 0.549394030 0.108883750 H6 H -0.066676840 0.479406850 0.184627490 C7 C 0.958077550 0.804985810 0.958129180 C8 C 0.743936960 0.868736190 0.963391430 C9 C 0.671824770 0.958429710 0.916450190 C10 C 0.815443470 0.980354810 0.866205020 C11 C 1.025462240 0.910981740 0.864880710 C12 C 1.036717380 0.705921850 1.008276510 N3 N 1.096347640 0.824605940 0.909649920 N4 N 1.244485620 0.648209800 0.997669070 O2 O 0.921576180 0.683511280 1.054228040 H7 H 0.641683730 0.846632560 1.003786740 H8 H 0.506583860 1.010203020 0.918883070 H9 H 0.766254950 1.049373020 0.828578710 H10 H 1.141173800 0.925159200 0.826223170 H11 H 1.315229080 0.661791590 0.954848220 H12 H 1.298931930 0.576345720 1.026793780 #END data_NPL2016_0K_PIFZAG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.3428 _cell_length_b 20.7389 _cell_length_c 9.5574 _cell_angle_alpha 90.0 _cell_angle_beta 95.8495 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106639910 0.562264510 0.727635680 C2 C 0.200567120 0.578436000 0.470420190 C3 C -0.097082590 0.659800660 0.332714370 C4 C -0.403229440 0.742295270 0.459672960 C5 C 0.208483070 0.517509910 0.848805760 C6 C -0.578148950 0.804582720 0.427405540 N1 N 0.248045400 0.550826190 0.606425950 N2 N -0.005650790 0.629738840 0.459934790 N3 N -0.288826250 0.714435440 0.343592070 O1 O -0.085940010 0.604068610 0.736373200 O2 O 0.339626080 0.556745730 0.378468560 O3 O -0.027988160 0.644395520 0.218603260 O4 O -0.359855930 0.719972340 0.577330500 H1 H 0.402220050 0.514292810 0.610024010 H2 H -0.100661820 0.644722990 0.548629900 H3 H -0.344417170 0.735577080 0.249242900 H4 H 0.230760130 0.545614140 0.945622180 H5 H 0.426037580 0.492720740 0.837235520 H6 H 0.027563540 0.481472150 0.857067740 H7 H -0.412233220 0.844110620 0.424250590 H8 H -0.723422260 0.813983560 0.511397180 H9 H -0.720389170 0.802993560 0.326408150 #END data_NPL2016_0K_PIFZAG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.269 _cell_length_b 5.3463 _cell_length_c 13.7721 _cell_angle_alpha 90.0 _cell_angle_beta 112.3528 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.054950310 0.235577500 0.077256860 O2 O 0.182361790 -0.157460530 0.197500600 O3 O 0.252853560 0.224292850 -0.110620130 O4 O 0.385950240 -0.212925030 0.016496040 N1 N 0.210082980 0.026112910 0.055998530 N2 N 0.326242410 -0.311428050 0.150236330 N3 N 0.111607410 0.361844170 -0.052749940 C1 C 0.121273720 0.203896840 0.032686630 C2 C 0.175820600 0.372754860 -0.116463020 C3 C 0.232758000 -0.142704210 0.137907480 C4 C 0.394060660 -0.344870160 0.090629700 C5 C 0.144833430 0.591063350 -0.192209140 C6 C 0.479367290 -0.562432430 0.124343830 H1 H 0.338976200 -0.430985930 0.210269860 H2 H 0.048209580 0.492077530 -0.064881230 H3 H 0.259694620 0.016886870 0.010395770 H4 H 0.479715610 -0.659651000 0.194087440 H5 H 0.456116420 -0.694738570 0.059198510 H6 H 0.147464640 0.527737510 -0.266473170 H7 H 0.058796110 0.672923210 -0.205796450 H8 H 0.212199930 0.735383240 -0.160407820 H9 H 0.567750030 -0.492859670 0.138674560 #END data_NPL2016_0K_PIMELA05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6092 _cell_length_b 9.5995 _cell_length_c 16.0194 _cell_angle_alpha 90.0 _cell_angle_beta 108.9712 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.738405210 0.404581390 0.505001780 O2 O 0.522667620 0.518442440 0.381124620 O3 O 1.356854170 0.529291600 0.074321600 O4 O 1.386300840 0.322142040 0.013182310 C1 C 0.689618860 0.420965900 0.426714090 C2 C 0.794906570 0.336315210 0.367340340 C3 C 0.874989620 0.421605970 0.299986880 C4 C 0.980561770 0.329928830 0.242145890 C5 C 1.082084530 0.414799120 0.180244470 C6 C 1.191992850 0.323321520 0.123906710 C7 C 1.317043800 0.405828390 0.069403350 H1 H 0.450220830 0.560670120 0.422258840 H2 H 0.647758190 0.261955600 0.332459830 H3 H 0.952171170 0.276125020 0.410252770 H4 H 1.018400490 0.497558970 0.335057490 H5 H 0.714151670 0.481544050 0.258749210 H6 H 1.132341390 0.264479250 0.284487270 H7 H 0.833480360 0.258211600 0.203663750 H8 H 1.227832740 0.486676800 0.218647150 H9 H 0.932198740 0.480087390 0.137204850 H10 H 1.335009890 0.252292680 0.165293350 H11 H 1.048522400 0.256326950 0.079295800 H12 H 1.475674620 0.378054050 -0.017297810 #END data_NPL2016_0K_PIMELA07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 17.7688 _cell_length_b 4.6851 _cell_length_c 9.9659 _cell_angle_alpha 90.1778 _cell_angle_beta 102.0698 _cell_angle_gamma 90.2023 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.247729560 0.062866190 0.113595160 O2 O 0.159272650 -0.264759370 0.021262430 O3 O -0.247604930 0.061647320 0.386823740 O4 O -0.159378600 -0.264250410 0.477857540 C1 C 0.060188350 -0.057073370 0.199357960 C2 C 0.121476930 0.124639600 0.152415610 C3 C 0.176039610 -0.051646630 0.088946240 C4 C 0.000135370 0.123604810 0.249935920 C5 C -0.060137200 -0.057360470 0.300233430 C6 C -0.121660500 0.123752240 0.346177610 C7 C -0.176099930 -0.052111540 0.410437080 H1 H 0.277910220 -0.042886540 0.060019820 H2 H 0.032315690 -0.194101720 0.114286290 H3 H 0.028839660 0.264906160 0.333198950 H4 H 0.094180030 0.275851080 0.073384900 H5 H 0.088142080 -0.200226260 0.281321820 H6 H 0.154566000 0.252176490 0.236461500 H7 H -0.277621130 -0.043498100 0.440943270 H8 H -0.032499960 -0.191841850 0.385751640 H9 H -0.028422160 0.263645310 0.166805740 H10 H -0.094592260 0.278458740 0.424562370 H11 H -0.087868190 -0.203029250 0.218395360 H12 H -0.154827590 0.247428060 0.261503690 #END data_NPL2016_0K_PIMTAZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.5644 _cell_length_b 9.5425 _cell_length_c 11.3806 _cell_angle_alpha 90.0 _cell_angle_beta 105.0229 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.651357510 0.300906600 0.657845380 N1 N 0.648188920 0.092116260 0.808199580 N2 N 0.733597960 0.295423770 0.908515450 C1 C 0.584829930 0.127613700 0.594552320 C2 C 0.544020210 0.047283000 0.697762110 C3 C 0.628381720 0.071038370 0.930314380 C4 C 0.729379460 0.187659660 1.002302290 C5 C 0.686270850 0.233292600 0.807110630 C6 C 0.677835720 0.246492270 1.106756160 C7 C 0.749324990 0.213708540 1.226709420 C8 C 0.699999800 0.265740180 1.323149660 C9 C 0.578918700 0.352394160 1.300284100 C10 C 0.507927300 0.387122360 1.180669280 C11 C 0.557206970 0.334714920 1.084655940 H1 H 0.492597680 0.142316070 0.516262340 H2 H 0.671622400 0.074768850 0.566122850 H3 H 0.550212510 -0.065711240 0.684700840 H4 H 0.432799580 0.073662090 0.700618970 H5 H 0.515195530 0.090243330 0.931014210 H6 H 0.659618630 -0.034009100 0.965041420 H7 H 0.838985300 0.145681290 1.037231250 H8 H 0.844484130 0.147100620 1.244786810 H9 H 0.756648400 0.239296150 1.415908820 H10 H 0.540587800 0.393520170 1.375083330 H11 H 0.414624320 0.455997970 1.162393580 H12 H 0.504231480 0.364062130 0.991823170 #END data_NPL2016_0K_PIMTAZ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7196 _cell_length_b 8.8871 _cell_length_c 12.1231 _cell_angle_alpha 90.0 _cell_angle_beta 107.8622 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.233092100 0.155281000 0.751010460 C1 C 0.244789680 0.332044220 0.835119120 C2 C 0.181400820 0.431972260 0.771755530 C3 C 0.105292970 0.444588530 0.557570880 C4 C 0.106576120 0.329461110 0.460827280 C5 C 0.180563820 0.251438650 0.626365200 C6 C 0.033189700 0.278273190 0.389608410 C7 C 0.004749140 0.321352380 0.273959860 C8 C -0.063410510 0.275924680 0.208742860 C9 C -0.103634160 0.185564230 0.258712120 C10 C -0.075225470 0.140365920 0.373896910 C11 C -0.007277330 0.186136970 0.438723640 N1 N 0.169961700 0.401971470 0.649729370 N2 N 0.149937860 0.201348920 0.525075290 H1 H 0.295043450 0.383628480 0.835784730 H2 H 0.245897240 0.306546420 0.923463050 H3 H 0.193664200 0.550591790 0.791869140 H4 H 0.134105220 0.402136200 0.797348720 H5 H 0.106776280 0.561316510 0.530638390 H6 H 0.057844160 0.427743780 0.585633150 H7 H 0.134165600 0.378286390 0.403487030 H8 H 0.036229140 0.390927590 0.234575810 H9 H -0.084801250 0.310419300 0.118952800 H10 H -0.156564940 0.149573490 0.208176410 H11 H -0.105962620 0.068387150 0.412861220 H12 H 0.015448200 0.148150800 0.527354200 S2 S 0.265280480 0.843132680 0.002435400 C12 C 0.257304200 0.671368320 0.083861170 C13 C 0.324671120 0.578894050 0.094300860 C14 C 0.406970420 0.564749090 -0.033944440 C15 C 0.405317420 0.672671240 -0.136312400 C16 C 0.325601680 0.749931080 -0.056175880 C17 C 0.478105870 0.726342180 -0.135219750 C18 C 0.506710280 0.683514260 -0.222344520 C19 C 0.574205370 0.732127430 -0.220723610 C20 C 0.613561360 0.825540750 -0.132016460 C21 C 0.584960930 0.870577140 -0.045373410 C22 C 0.517679230 0.821594490 -0.047190240 N3 N 0.339353010 0.603086230 -0.014536070 N4 N 0.358293360 0.799030950 -0.124402210 H13 H 0.252854210 0.703576020 0.167973300 H14 H 0.209598320 0.610525350 0.034884110 H15 H 0.369155090 0.618426410 0.168245040 H16 H 0.315639200 0.459796520 0.107082550 H17 H 0.452140110 0.591305560 0.043004330 H18 H 0.409651640 0.446349120 -0.055850270 H19 H 0.379636260 0.615863160 -0.218812720 H20 H 0.475873510 0.611608480 -0.292068740 H21 H 0.595758030 0.697743160 -0.289006420 H22 H 0.665968370 0.864003090 -0.130679630 H23 H 0.615007500 0.944860090 0.023169000 H24 H 0.494800730 0.859380900 0.018651810 #END data_NPL2016_0K_PROGST10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.6968 _cell_length_b 13.5645 _cell_length_c 10.2885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121614700 0.479006010 0.508856200 C2 C 0.212659780 0.403366070 0.509129070 C3 C 0.351424470 0.537403640 0.563514060 C4 C 0.446231830 0.597861520 0.515352220 C5 C 0.538820080 0.529888640 0.481452540 C6 C 0.499505460 0.452616600 0.382079590 C7 C 0.600442970 0.404257440 0.331102370 C8 C 0.680212320 0.490623240 0.324626520 C9 C 0.629910760 0.577367280 0.400340850 C10 C 0.584971690 0.481973960 0.604720220 C11 C 0.224093600 0.356220500 0.645153600 C12 C 0.011854480 0.433035880 0.512353350 C13 C 0.708566440 0.639074140 0.476864330 C14 C 0.667311790 0.730386130 0.545375670 C15 C -0.003504820 0.358352390 0.404416390 C16 C 0.091897830 0.305778860 0.362569960 C17 C 0.188632910 0.321351130 0.411716820 C18 C 0.278400440 0.254968330 0.373644300 C19 C 0.375293150 0.312939540 0.329026520 C20 C 0.408833780 0.388544020 0.431135450 C21 C 0.316219550 0.457409490 0.466513640 O1 O 0.800617600 0.616419070 0.485419290 O2 O -0.089663290 0.340345020 0.358209610 H1 H 0.128333670 0.523566440 0.420436460 H2 H 0.371485340 0.503411260 0.656560570 H3 H 0.286307710 0.587841370 0.583188120 H4 H 0.130498510 0.529458930 0.590866700 H5 H 0.423585520 0.639472300 0.428342020 H6 H 0.467902560 0.651763740 0.589599860 H7 H 0.467146820 0.495673420 0.300625200 H8 H 0.588869410 0.369370770 0.236626050 H9 H 0.627495070 0.346734400 0.397735020 H10 H 0.756071450 0.471598330 0.367301830 H11 H 0.695808350 0.512497360 0.224360640 H12 H 0.591934960 0.628298490 0.331916320 H13 H 0.529198680 0.432513450 0.652015750 H14 H 0.655874400 0.439552680 0.583352900 H15 H 0.606759280 0.538357250 0.675662800 H16 H 0.285364730 0.299821260 0.646686880 H17 H 0.150687410 0.320309920 0.673737410 H18 H 0.242846960 0.411532260 0.718529030 H19 H -0.001357320 0.394336120 0.604507900 H20 H 0.732326210 0.781247470 0.562169280 H21 H 0.604553900 0.766626920 0.490848870 H22 H 0.634896700 0.708953570 0.639756060 H23 H -0.049844370 0.488751330 0.504489000 H24 H 0.078655600 0.247511000 0.292073920 H25 H 0.300480370 0.209652660 0.457758060 H26 H 0.252244670 0.203866740 0.298228640 H27 H 0.356996680 0.351377390 0.237968370 H28 H 0.439941190 0.262141710 0.308192270 H29 H 0.434183990 0.348241310 0.518138290 H30 H 0.295610780 0.495448990 0.375592600 #END data_NPL2016_0K_PROGST13 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.2616 _cell_length_b 12.6962 _cell_length_c 22.0269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.237131020 0.858190490 0.301510720 O2 O 0.552936060 1.729504780 0.468369210 C1 C 0.470752270 1.063202130 0.392942450 C2 C 0.486948910 0.955615280 0.362307400 C3 C 0.316678300 0.942994570 0.313901870 C4 C 0.260768260 1.039773020 0.280801020 C5 C 0.344099900 1.135137480 0.292860860 C6 C 0.301463150 1.226512430 0.251092240 C7 C 0.230829870 1.326127770 0.284800750 C8 C 0.384063830 1.353766730 0.336547340 C9 C 0.406625700 1.258893760 0.380057730 C10 C 0.486659900 1.156225040 0.347773660 C11 C 0.537009780 1.286184720 0.437255700 C12 C 0.462985590 1.387272670 0.469526680 C13 C 0.452203130 1.480836800 0.425683370 C14 C 0.303974160 1.448652890 0.372528970 C15 C 0.257897880 1.551992690 0.339198460 C16 C 0.243917850 1.634471300 0.390946020 C17 C 0.328205980 1.580097740 0.449279550 C18 C 0.677124780 1.512618580 0.404313890 C19 C 0.719312430 1.167547140 0.325096350 C20 C 0.463469520 1.652573000 0.488682540 C21 C 0.483806400 1.623841210 0.555262570 H1 H 0.595069570 1.070523360 0.427450310 H2 H 0.317031650 1.068346560 0.416516150 H3 H 0.642581390 0.945881870 0.340236450 H4 H 0.470500410 0.891226690 0.394803670 H5 H 0.154820440 1.028627390 0.242305880 H6 H 0.448515080 1.244180010 0.225916950 H7 H 0.182945690 1.203625810 0.217173070 H8 H 0.218778680 1.391579980 0.252765500 H9 H 0.070706430 1.313797450 0.303725630 H10 H 0.539919910 1.372840960 0.316801650 H11 H 0.243325160 1.241002250 0.395349140 H12 H 0.705593900 1.294665840 0.425342770 H13 H 0.528510850 1.221140910 0.469570070 H14 H 0.571311770 1.403186050 0.507416090 H15 H 0.303943490 1.374460350 0.489031100 H16 H 0.153069110 1.423949220 0.393843760 H17 H 0.387810090 1.570925390 0.307826140 H18 H 0.111417890 1.548406630 0.312453830 H19 H 0.340060690 1.704010240 0.381336740 H20 H 0.079955020 1.661168900 0.397842890 H21 H 0.195275720 1.551064010 0.476956110 H22 H 0.674255020 1.583685070 0.376537480 H23 H 0.779437250 1.529417650 0.443342010 H24 H 0.753896430 1.450380100 0.378121530 H25 H 0.736142290 1.231200000 0.292203910 H26 H 0.771309540 1.095332850 0.302631330 H27 H 0.828520030 1.182740120 0.362680850 H28 H 0.631280430 1.656346800 0.573666150 H29 H 0.477154700 1.538965810 0.562686110 H30 H 0.348848530 1.658769080 0.579719970 #END data_NPL2016_0K_PTCDEC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8705 _cell_length_b 4.7485 _cell_length_c 14.6793 _cell_angle_alpha 90.0 _cell_angle_beta 117.0637 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122244360 0.777964940 0.146462480 C2 C 0.138568170 1.005917400 0.333580250 C3 C 0.350783960 1.034901730 0.444010670 C4 C 0.431960610 1.057645610 0.302399570 C5 C 0.247841800 1.174066970 0.123388140 S1 S 0.054643060 1.005851420 0.196506210 S2 S 0.241935290 1.265278270 0.377095740 S3 S 0.387266470 0.802544310 0.367201350 S4 S 0.374384200 1.023508290 0.163794050 S5 S 0.143496610 0.941964070 0.045819530 H1 H 0.076610160 0.591567390 0.112619180 H2 H 0.194271020 0.714108110 0.209239570 H3 H 0.170804530 0.797496470 0.359022690 H4 H 0.090784290 1.057142650 0.369570700 H5 H 0.337974560 0.896671260 0.496241270 H6 H 0.413322540 1.173945720 0.490384410 H7 H 0.512286500 1.022957440 0.328324530 H8 H 0.421167430 1.269159460 0.324489310 H9 H 0.241311690 1.362257810 0.078536790 H10 H 0.240169600 1.237720590 0.190977580 #END data_NPL2016_0K_PTCDEC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.0856 _cell_length_b 4.7994 _cell_length_c 14.8397 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132408880 0.059322730 0.430644110 C2 C 0.319715570 0.199319010 0.517893220 C3 C 0.446448140 0.119497390 0.365008230 C4 C 0.324134440 0.231402110 0.212485660 C5 C 0.139508980 0.442537560 0.290971200 S1 S 0.183798950 0.281594840 0.520971510 S2 S 0.396508240 0.398320420 0.436080860 S3 S 0.357731070 -0.057128110 0.288794350 S4 S 0.188625720 0.272003360 0.188658500 S5 S 0.046135730 0.244675100 0.355774600 H1 H 0.088162210 -0.109091520 0.460457630 H2 H 0.195544190 -0.028480490 0.391953780 H3 H 0.331698000 -0.022348080 0.506251220 H4 H 0.348297840 0.250154470 0.584795450 H5 H 0.479613150 -0.044597890 0.406521570 H6 H 0.508470840 0.213911440 0.326638020 H7 H 0.359413220 0.193579910 0.147179290 H8 H 0.355164810 0.423153530 0.240702580 H9 H 0.101628990 0.633282420 0.269679660 H10 H 0.203185830 0.499381970 0.334806740 #END data_NPL2016_0K_PUPBAD # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.1327 _cell_length_b 6.5438 _cell_length_c 21.7799 _cell_angle_alpha 90.0 _cell_angle_beta 90.5836 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.094243110 0.404596880 0.077813220 N2 N 0.249653290 0.250204960 -0.011891870 N3 N 0.406458760 0.092440610 0.077796820 N4 N 0.249587910 0.245065590 0.238098620 C1 C 0.092335130 0.400075510 0.138500970 C2 C 0.249585970 0.248851880 0.049886660 C3 C 0.404947380 0.092842730 0.138498100 C4 C 0.243735260 0.243769740 0.171430030 O1 O 0.046969310 0.350177490 0.264064590 O2 O 0.452548610 0.137988590 0.264008300 H1 H 0.134954490 0.362979720 -0.034651060 H2 H -0.030732000 0.522266720 0.162445410 H3 H 0.361900790 0.137406170 -0.034641370 H4 H 0.531908990 -0.028824700 0.162423650 #END data_NPL2016_0K_PUPBAD01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.9497 _cell_length_b 17.7735 _cell_length_c 7.0547 _cell_angle_alpha 90.0 _cell_angle_beta 104.0747 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.753979480 0.069330060 0.862038100 N2 N 0.708523960 -0.059218640 0.848986850 N3 N 0.341092210 0.008969620 0.668075540 N4 N 0.261085770 0.215192770 0.613696680 C1 C 0.597398540 0.008524730 0.791332370 C2 C 0.234928020 0.075923720 0.611819350 C3 C 0.380022630 0.141984990 0.676879190 C4 C 0.643154800 0.135630880 0.803951090 O1 O 0.031553180 0.216551620 0.498416460 O2 O 0.397997280 0.270935990 0.679508630 H1 H 0.896642300 -0.062211560 0.943223900 H2 H 0.601199410 -0.106526920 0.803179120 H3 H 0.029937650 0.078450830 0.512845580 H4 H 0.762658870 0.185626970 0.857782270 #END data_NPL2016_0K_PYAZAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 3.8534 _cell_length_b 11.4838 _cell_length_c 6.1006 _cell_angle_alpha 90.0 _cell_angle_beta 95.02 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.536594840 0.106153450 0.423558080 O2 O 0.254213510 -0.016165220 0.635117390 N1 N 0.130621540 0.170305680 0.912330550 N2 N 0.297249760 0.394095180 0.770003140 C1 C 0.066084770 0.264972330 1.027331060 C2 C 0.148521990 0.376442140 0.956416050 C3 C 0.363919310 0.299050040 0.654803750 C4 C 0.280996680 0.187508210 0.725764770 C5 C 0.349222540 0.080384010 0.595209900 H1 H 0.576707630 0.034460230 0.346381660 H2 H -0.054853530 0.252162710 1.179674780 H3 H 0.093088770 0.452902700 1.052020570 H4 H 0.485413670 0.311397080 0.503050390 #END data_NPL2016_0K_PYAZAC02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z _cell_length_a 11.5765 _cell_length_b 6.232 _cell_length_c 7.5041 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.901308630 0.249453980 0.583324670 O2 O 1.024393370 0.248850930 0.815557150 N1 N 1.089770100 0.249338170 0.351040090 N2 N 1.311391690 0.250357420 0.502151580 C1 C 1.105762910 0.249513440 0.527403240 C2 C 1.216226600 0.250018510 0.602703860 C3 C 1.294971970 0.250169110 0.326332710 C4 C 1.184584900 0.249658030 0.251190380 C5 C 0.998318430 0.249254260 0.639408420 H1 H 0.952453560 0.249113760 0.881204250 H2 H 1.227612380 0.250158720 0.745902710 H3 H 1.371552910 0.250433100 0.242830240 H4 H 1.172778540 0.249506760 0.107680110 #END data_NPL2016_0K_PYDSYD11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1052 _cell_length_b 22.2101 _cell_length_c 7.4494 _cell_angle_alpha 90.0 _cell_angle_beta 111.4009 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433697880 0.534917270 0.184009260 C2 C 0.292014460 0.539699470 0.020819080 C3 C 0.100543190 0.465602830 -0.188983210 C4 C -0.027946150 0.504326330 -0.253892980 C5 C -0.160590250 0.485010250 -0.406089380 C6 C -0.158245240 0.428298690 -0.484783050 C7 C 0.093639360 0.409764100 -0.277716940 N1 N 0.241590890 0.483089450 -0.034609770 N2 N 0.330644520 0.440527060 0.072728110 N3 N -0.034121850 0.391264000 -0.422483500 O1 O 0.450330100 0.469611960 0.207018080 O2 O 0.528655520 0.568353590 0.290850260 H1 H 0.235136990 0.579134190 -0.056396840 H2 H -0.025700350 0.547521730 -0.185746840 H3 H -0.264286180 0.513263360 -0.461801160 H4 H -0.260338960 0.411802040 -0.603141740 H5 H 0.194471790 0.379820250 -0.228905080 C8 C 0.862599080 0.676401970 0.814985600 C9 C 0.715821800 0.672057470 0.659479570 C10 C 0.498612550 0.744448150 0.495889530 C11 C 0.389647100 0.701010760 0.396022280 C12 C 0.247010610 0.720586360 0.261605160 C13 C 0.220427310 0.782201620 0.233763570 C14 C 0.462872210 0.805386930 0.457452060 N4 N 0.649058960 0.727258360 0.633796380 N5 N 0.732438060 0.768325500 0.754383530 N6 N 0.325748630 0.823911780 0.329352840 O3 O 0.864421230 0.739949730 0.866608980 O4 O 0.969712980 0.643647280 0.899885120 H6 H 0.665214840 0.633996990 0.569960810 H7 H 0.413419210 0.653513230 0.423670770 H8 H 0.157898380 0.688560340 0.180516910 H9 H 0.110016060 0.798925800 0.130243110 H10 H 0.548096270 0.839443020 0.533041900 #END data_NPL2016_0K_PYDSYD14 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 7.3137 _cell_length_b 9.3669 _cell_length_c 20.5636 _cell_angle_alpha 90.0 _cell_angle_beta 98.6662 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308219000 0.068992740 0.292180310 C2 C 0.287743670 0.219418270 0.292594130 C3 C 0.461044130 0.417861470 0.354823190 C4 C 0.390433430 0.525929880 0.312003440 C5 C 0.428408700 0.666023330 0.331683880 C6 C 0.534587300 0.690929880 0.392715040 C7 C 0.564473320 0.452405290 0.415515960 N1 N 0.424081200 0.271353180 0.338063550 N2 N 0.536831640 0.174579110 0.367481480 N3 N 0.601612620 0.586727460 0.433943060 O1 O 0.471833260 0.049246410 0.341723410 O2 O 0.230718910 -0.030495210 0.263816820 H1 H 0.180643160 0.284038990 0.266100850 H2 H 0.311464060 0.501936250 0.264443190 H3 H 0.377369250 0.754240450 0.300076630 H4 H 0.567309500 0.799156350 0.409372190 H5 H 0.617635090 0.368488670 0.449411880 C8 C 0.023475140 0.566991020 0.144377420 C9 C 0.026229980 0.717742590 0.150469060 C10 C -0.094253780 0.918244020 0.076831990 C11 C 0.027870320 1.022134390 0.105276120 C12 C -0.011302600 1.163306500 0.087824860 C13 C -0.168986500 1.193154130 0.042902270 C14 C -0.250291120 0.957625440 0.032765680 N4 N -0.063277930 0.771114490 0.093411560 N5 N -0.125145990 0.675103570 0.049190280 N6 N -0.286411530 1.092906920 0.015770180 O3 O -0.077776140 0.548673820 0.077998420 O4 O 0.078189400 0.466456880 0.177569140 H6 H 0.078349190 0.782552480 0.192119460 H7 H 0.150812880 0.993541970 0.138914290 H8 H 0.079488240 1.248550800 0.108298420 H9 H -0.202800540 1.302314660 0.028008650 H10 H -0.346728770 0.876816910 0.011120290 #END data_NPL2016_0K_PYMSUL10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7146 _cell_length_b 14.5736 _cell_length_c 6.9765 _cell_angle_alpha 98.6874 _cell_angle_beta 98.8752 _cell_angle_gamma 88.8802 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.301581790 0.642899340 0.485200120 N2 N 0.100938780 0.734784690 0.404947040 N3 N 0.257822400 0.500064090 -0.017279180 N4 N 0.367438550 0.365800600 0.094462300 C1 C 0.371540510 0.720060360 0.570495470 C2 C 0.311141970 0.807512640 0.578270030 C3 C 0.172510200 0.810863930 0.491180770 C4 C 0.170285740 0.654864720 0.407265450 C5 C 0.281029060 0.438129490 0.105037490 C6 C 0.329404750 0.487966210 -0.167886690 C7 C 0.422537080 0.415323530 -0.195557650 C8 C 0.437842040 0.355015070 -0.056793430 S1 S 0.062329800 0.558059890 0.289884630 S2 S 0.192501250 0.444798720 0.313536050 H1 H 0.479205630 0.710815960 0.634351720 H2 H 0.368659340 0.869582460 0.647975800 H3 H 0.116829450 0.876169550 0.490055630 H4 H 0.310941840 0.538431370 -0.268658530 H5 H 0.480004860 0.406129730 -0.318074710 H6 H 0.508372870 0.296335270 -0.066467050 N5 N 0.857336060 0.083571430 0.984341010 N6 N 0.740439350 0.227363380 0.953460890 N7 N 0.718814430 -0.040759610 0.475971150 N8 N 0.720588830 -0.189462780 0.579994950 C9 C 0.971205400 0.130484860 1.076828240 C10 C 0.976276060 0.226889540 1.111929990 C11 C 0.855382730 0.272796080 1.045026750 C12 C 0.748305100 0.134869300 0.929064230 C13 C 0.695412470 -0.098439340 0.597464040 C14 C 0.773837530 -0.078776160 0.318652840 C15 C 0.804869310 -0.172739760 0.283477560 C16 C 0.775445800 -0.225989370 0.422046110 S3 S 0.588380710 0.081999930 0.802642820 S4 S 0.620647250 -0.058070370 0.813845970 H7 H 1.060759580 0.088948610 1.123124630 H8 H 1.069085990 0.264233780 1.186810950 H9 H 0.849926630 0.348064090 1.065255410 H10 H 0.793338810 -0.031947100 0.218530980 H11 H 0.849376600 -0.202871070 0.155518450 H12 H 0.796258020 -0.300009010 0.406735560 #END data_NPL2016_0K_PYMSUL11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/2-x,1/2+y,1/2-z 4 1/2+x,1/2-y,1/2-z 5 +y,-x,-z 6 -y,+x,-z 7 1/2+y,1/2+x,1/2+z 8 1/2-y,1/2-x,1/2+z _cell_length_a 13.2875 _cell_length_b 13.2875 _cell_length_c 10.8469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.520090340 0.368484120 0.145658650 C2 C 0.499031990 0.372847490 0.361985820 C3 C 0.164498350 0.488620530 0.447764960 C4 C 0.366663250 0.386205160 0.232925290 C5 C 0.563949600 0.363896590 0.262086800 C6 C 0.195095920 0.654846020 0.464851040 C7 C 0.114672170 0.564057110 0.624240240 C8 C 0.151469340 0.655699160 0.581301730 S1 S 0.235751590 0.404745230 0.201276490 S2 S 0.167756320 0.370730730 0.367944380 N1 N 0.399927410 0.385079310 0.348324710 N2 N 0.421215460 0.379323500 0.129944230 N3 N 0.201965880 0.571297500 0.396979100 N4 N 0.120824910 0.479817660 0.558066790 H1 H 0.565062750 0.363117190 0.062326720 H2 H 0.526715170 0.371036570 0.456161920 H3 H 0.644190950 0.354335180 0.274128270 H4 H 0.225719270 0.722862050 0.423920870 H5 H 0.079235710 0.557561930 0.714103400 H6 H 0.146274050 0.723811740 0.635538980 #END data_NPL2016_0K_PYRAZI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z _cell_length_a 9.4572 _cell_length_b 3.8575 _cell_length_c 5.5463 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.6056 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071776260 0.136043010 0.184762880 C2 C 0.075486930 -0.140632110 -0.174987190 C3 C -0.071750210 -0.136958160 -0.184681590 C4 C -0.075424270 0.139578830 0.174872970 N1 N 0.148428470 -0.004199860 0.009763350 N2 N -0.148468430 0.003265550 -0.009726100 H1 H 0.129103830 0.248419460 0.336692040 H2 H 0.135972210 -0.255964110 -0.319167020 H3 H -0.129097680 -0.249355710 -0.336594630 H4 H -0.135894090 0.254958950 0.319073210 #END data_NPL2016_0K_PYRAZI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z _cell_length_a 9.4585 _cell_length_b 5.5515 _cell_length_c 3.8513 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.59 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073979420 0.180269750 0.133570150 C2 C 0.073377200 -0.179639020 -0.142627460 C3 C -0.073943280 -0.180686890 -0.133478510 C4 C -0.073302580 0.179006240 0.142495020 N1 N 0.148522180 0.000779920 -0.009208330 N2 N -0.148569180 -0.001230000 0.009248020 H1 H 0.133107550 0.328788480 0.243594760 H2 H 0.132134400 -0.327333230 -0.259973570 H3 H -0.133092770 -0.329219360 -0.243428070 H4 H -0.132036170 0.326761240 0.259818590 #END data_NPL2016_0K_PYRIDO04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6911 _cell_length_b 6.0308 _cell_length_c 5.8057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.307873780 0.213917020 0.655126900 O1 O 0.346755370 0.065806930 0.304815850 C1 C 0.361059400 0.211543820 0.446654270 C2 C 0.429951240 0.393624010 0.428643970 C3 C 0.439770300 0.547910930 0.598165100 C4 C 0.382667090 0.537836360 0.803079570 C5 C 0.317823130 0.368461050 0.824990300 H1 H 0.259639540 0.088956250 0.677806470 H2 H 0.472801940 0.399075720 0.272231400 H3 H 0.492108390 0.681489760 0.577621800 H4 H 0.390180990 0.659930150 0.938034080 H5 H 0.271559270 0.346915390 0.974508940 #END data_NPL2016_0K_PYRIDO12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.2593 _cell_length_b 16.806 _cell_length_c 9.1712 _cell_angle_alpha 90.0 _cell_angle_beta 94.3539 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.269300560 0.364472850 0.470846640 N1 N -0.071142540 0.318386610 0.487862410 C1 C 0.135452900 0.313728190 0.436298610 C2 C -0.232851270 0.265327490 0.456551480 C3 C -0.203553380 0.201458870 0.369301520 C4 C 0.000495470 0.191955170 0.312374810 C5 C 0.161992660 0.244939490 0.343724630 H1 H -0.096003290 0.365288860 0.553463190 H2 H -0.381955150 0.277430440 0.504867480 H3 H -0.332048890 0.159543510 0.344644480 H4 H 0.027010580 0.141318580 0.242655460 H5 H 0.317635910 0.238446000 0.301305700 O2 O 0.859593110 0.440774170 0.683065660 N2 N 1.198681330 0.488339830 0.666522770 C6 C 0.997596820 0.488191590 0.726760260 C7 C 1.364149490 0.538419540 0.706552410 C8 C 1.344538180 0.594148260 0.812155440 C9 C 1.147111950 0.597987590 0.879653760 C10 C 0.982056360 0.547849420 0.839882480 H6 H 1.218020980 0.446370220 0.589684080 H7 H 1.508115570 0.530775490 0.649717510 H8 H 1.475793770 0.633856160 0.843389260 H9 H 1.128765620 0.641823460 0.964617840 H10 H 0.831435630 0.550055980 0.890267320 #END data_NPL2016_0K_PYRZIN15 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.6521 _cell_length_b 6.7753 _cell_length_c 23.1903 _cell_angle_alpha 90.0 _cell_angle_beta 93.2236 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.573752720 0.981114830 0.081298100 N1 N 0.719995420 0.764751100 0.010753360 N2 N 0.938275420 0.494783520 0.091109950 N3 N 0.961380080 0.587726180 0.208950990 C1 C 0.830041910 0.670667640 0.109978980 C2 C 1.067808830 0.412035980 0.189879800 C3 C 0.842174840 0.716876710 0.168733750 C4 C 0.693262970 0.822395180 0.066247830 C5 C 1.056585670 0.365405580 0.131253790 H1 H 1.165081650 0.305444800 0.222157360 H2 H 1.144574630 0.221980960 0.116462630 H3 H 0.752860870 0.860899300 0.182552470 H4 H 0.609818210 0.850219030 -0.021208480 H5 H 0.805055610 0.627121080 0.001856590 #END data_NPL2016_0K_PYRZIN16 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.4477 _cell_length_b 5.7972 _cell_length_c 9.4935 _cell_angle_alpha 96.8701 _cell_angle_beta 97.1975 _cell_angle_gamma 108.0052 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.278162800 0.749348130 0.074372900 N2 N -0.080468000 0.663232040 0.250583180 N3 N -0.250420280 1.040836970 0.369422540 O1 O 0.313961110 1.155467370 0.102693980 C1 C 0.014366260 0.892912350 0.224457130 C2 C -0.070519960 1.080964590 0.283787520 C3 C -0.344320500 0.811168550 0.395248270 C4 C -0.260015400 0.622915140 0.336267130 C5 C 0.218198840 0.948276380 0.128062510 H1 H 0.010424800 1.265072610 0.260425770 H2 H -0.490789420 0.775957190 0.464814730 H3 H -0.338330510 0.437191950 0.358344730 H4 H 0.195352710 0.584560460 0.102835650 H5 H 0.414636820 0.770323680 0.010296640 #END data_NPL2016_0K_PYRZIN18 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1041 _cell_length_b 3.7439 _cell_length_c 10.859 _cell_angle_alpha 90.0 _cell_angle_beta 101.0113 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.398803210 0.096469840 0.369786670 N1 N 0.121866380 0.533457890 0.284466970 N2 N 0.228145060 0.495275910 0.529958580 N3 N 0.411546930 0.249483150 0.575599560 C1 C 0.263978370 0.378454900 0.431850720 C2 C 0.210999260 0.398402370 0.309503620 C3 C 0.086222450 0.647889160 0.382856000 C4 C 0.138976190 0.629243520 0.505117580 C5 C 0.364768020 0.225164150 0.454884580 H1 H 0.242308120 0.302174070 0.232099210 H2 H 0.013700910 0.758010190 0.363842680 H3 H 0.109011530 0.724219550 0.584026390 H4 H 0.477063560 0.135330200 0.600171400 H5 H 0.378112590 0.345018380 0.642839330 #END data_NPL2016_0K_QAMNAT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1718 _cell_length_b 12.0925 _cell_length_c 11.4608 _cell_angle_alpha 90.0 _cell_angle_beta 110.2407 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.764167710 0.301946760 0.081886230 O1 O 0.858404120 0.259011920 0.032353220 O2 O 0.811078460 0.365474820 0.170190960 C1 C 0.224782680 0.246524600 -0.096586130 C2 C 0.304660280 0.338740590 -0.122444250 C3 C 0.483269680 0.353960200 -0.059658320 C4 C 0.575240230 0.277507580 0.027440590 C5 C 0.768198780 0.106464560 0.231124260 C6 C 0.846131010 0.024595240 0.316072540 C7 C 0.751838950 -0.068820050 0.328312530 C8 C 0.578744640 -0.077588620 0.255358590 C9 C 0.314340490 -0.005990110 0.096426470 C10 C 0.229250030 0.072444760 0.013534690 C11 C 0.500776130 0.181968200 0.059966870 C12 C 0.591432530 0.099407430 0.152955350 C13 C 0.495667150 0.005040610 0.168086670 C14 C 0.318601530 0.167954530 -0.007607020 H1 H 0.086884540 0.232324050 -0.145026360 H2 H 0.231712220 0.398641280 -0.190906800 H3 H 0.550863420 0.424828010 -0.078829790 H4 H 0.847920960 0.176493630 0.228603030 H5 H 0.981874330 0.033482960 0.374066110 H6 H 0.814304390 -0.132799170 0.395036450 H7 H 0.502472670 -0.148419760 0.264149110 H8 H 0.246129000 -0.078646430 0.111057220 H9 H 0.091402930 0.064333690 -0.039587910 #END data_NPL2016_0K_QAMNAT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8581 _cell_length_b 12.5976 _cell_length_c 11.3568 _cell_angle_alpha 90.0 _cell_angle_beta 110.0368 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325439780 0.243214310 0.954387900 C2 C 0.360635870 0.338586150 1.008058140 C3 C 0.451041430 0.360955000 1.028875630 C4 C 0.502683440 0.288243100 0.993379780 C5 C 0.468932970 0.191995980 0.930784370 C6 C 0.518243260 0.117772210 0.880286910 C7 C 0.602666580 0.139739370 0.869427520 C8 C 0.646628370 0.065580430 0.822198490 C9 C 0.608260820 -0.034299110 0.782578300 C10 C 0.524538190 -0.056716460 0.787290960 C11 C 0.477627370 0.018289760 0.833590430 C12 C 0.387941440 -0.003881960 0.828487570 C13 C 0.339213570 0.069526250 0.864248230 C14 C 0.377647720 0.169271950 0.915975720 N1 N 0.599554780 0.314090790 1.037191210 O1 O 0.649253180 0.256422580 1.117449500 O2 O 0.622498640 0.393267400 0.993476770 H1 H 0.256308380 0.223021780 0.940900920 H2 H 0.319891140 0.395139450 1.036478110 H3 H 0.481792920 0.433448390 1.074963340 H4 H 0.634050190 0.216257150 0.894604460 H5 H 0.711189170 0.085406060 0.815103980 H6 H 0.643586950 -0.092370310 0.746522840 H7 H 0.492563760 -0.132256130 0.753687910 H8 H 0.358946690 -0.080100460 0.791834360 H9 H 0.270271690 0.053756580 0.856225010 C15 C 0.145425530 0.258247200 0.103237020 C16 C 0.103873630 0.350310210 0.119096140 C17 C 0.012410290 0.364113180 0.051874430 C18 C -0.033965250 0.286437980 -0.030241660 C19 C 0.006076960 0.192993130 -0.055936820 C20 C -0.038003100 0.113277480 -0.149855990 C21 C -0.123793800 0.126075120 -0.242113840 C22 C -0.162487430 0.046891830 -0.327434350 C23 C -0.117255420 -0.049109850 -0.325663900 C24 C -0.032184730 -0.062569800 -0.240170390 C25 C 0.009364520 0.017694530 -0.152946830 C26 C 0.100247680 0.004642330 -0.071381610 C27 C 0.143680270 0.083056840 0.007622330 C28 C 0.098513600 0.179160830 0.017930930 N2 N -0.132123030 0.303919950 -0.081867270 O3 O -0.159412270 0.377567470 -0.155354790 O4 O -0.178666060 0.244443410 -0.045415520 H10 H 0.215600790 0.244660760 0.157003880 H11 H 0.140540870 0.410830600 0.184254350 H12 H -0.023133480 0.433882730 0.065143020 H13 H -0.160601280 0.199224230 -0.250686880 H14 H -0.228314680 0.059766530 -0.396850520 H15 H -0.148448080 -0.111171750 -0.392428550 H16 H 0.004978390 -0.134945770 -0.239531020 H17 H 0.134388100 -0.068796090 -0.076771510 H18 H 0.213411030 0.074169670 0.066351950 #END data_NPL2016_0K_QANHAP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 18.7853 _cell_length_b 4.6007 _cell_length_c 11.4166 _cell_angle_alpha 90.0 _cell_angle_beta 98.968 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.384513190 0.367521820 0.407477530 N2 N 0.214973940 -0.048265430 0.093517210 N3 N -0.262213800 0.181663620 -0.291467310 N4 N -0.398531910 0.792241150 -0.488841090 C1 C 0.327722960 0.205477410 0.363558060 C2 C 0.416716600 0.516361450 0.330001500 C3 C 0.393958430 0.510507490 0.207563760 C4 C 0.334927170 0.341362880 0.163064990 C5 C 0.300609980 0.181954720 0.242620800 C6 C 0.237144170 0.002124830 0.203007180 C7 C 0.148882450 -0.189313430 0.058601960 C8 C 0.143445470 -0.386665470 -0.035599850 C9 C 0.079118880 -0.531906540 -0.073302900 C10 C 0.018088540 -0.479997360 -0.020461210 C11 C 0.023226380 -0.276850890 0.071518290 C12 C 0.087522520 -0.134048260 0.111268330 C13 C -0.052887690 -0.630078060 -0.064457090 C14 C -0.109785240 -0.420382310 -0.122534180 C15 C -0.105364880 -0.302539680 -0.233989150 C16 C -0.156621260 -0.106535920 -0.286760790 C17 C -0.213667110 -0.017910870 -0.229229010 C18 C -0.218681360 -0.138607720 -0.117978770 C19 C -0.167386100 -0.336345960 -0.066079650 C20 C -0.311370220 0.307081020 -0.244474380 C21 C -0.359956720 0.521612440 -0.309132150 C22 C -0.412416230 0.659419330 -0.254607810 C23 C -0.457432750 0.863078190 -0.318270350 C24 C -0.448416310 0.921663830 -0.434665670 C25 C -0.355702940 0.597763360 -0.427053550 H1 H -0.153811160 -0.015456810 -0.373384050 H2 H -0.061150120 -0.364852460 -0.279481990 H3 H -0.262996540 -0.082560420 -0.071895130 H4 H -0.482630890 1.079418930 -0.487185660 H5 H -0.072504490 -0.738418040 0.009639540 H6 H -0.315331940 0.493751490 -0.471056100 H7 H -0.044028930 -0.799905860 -0.127611740 H8 H -0.024100580 -0.227110220 0.111421160 H9 H 0.076086090 -0.687171100 -0.145425420 H10 H 0.462776940 0.647377140 0.367463570 H11 H 0.190572730 -0.424905700 -0.077320910 H12 H -0.498682260 0.974487080 -0.278956220 H13 H -0.319318480 0.269735720 -0.152402140 H14 H 0.301998430 0.086536780 0.427895750 H15 H 0.314523070 0.328143140 0.069128190 H16 H 0.090013980 0.027690430 0.180787570 H17 H -0.172416290 -0.429212880 0.019610230 H18 H 0.209165370 -0.084237540 0.273127690 H19 H -0.417605940 0.607211920 -0.163614790 H20 H 0.422109210 0.637523020 0.149291210 #END data_NPL2016_0K_QANHAP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 11.4605 _cell_length_b 4.5562 _cell_length_c 37.4297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.970526060 0.797977740 0.501157280 N2 N 1.138774310 0.186789460 0.434289830 N3 N 1.423832120 -0.021155850 0.200117570 N4 N 1.699626620 0.323387100 0.113073220 C1 C 1.141882640 0.529683750 0.482841090 C2 C 1.207276260 0.667944050 0.509470500 C3 C 1.153114170 0.870639630 0.531685270 C4 C 1.035026960 0.927835020 0.526493750 C5 C 1.023263330 0.604360250 0.480033090 C6 C 1.196208690 0.315198620 0.458954570 C7 C 1.190626020 -0.015013760 0.410713160 C8 C 1.302761580 -0.135174960 0.414125920 C9 C 1.344503670 -0.331815650 0.388815950 C10 C 1.276909300 -0.414517980 0.359413760 C11 C 1.165197840 -0.294689580 0.356078520 C12 C 1.122514590 -0.100013760 0.381375670 C13 C 1.324088380 -0.621853190 0.331290540 C14 C 1.352494160 -0.466291580 0.296579900 C15 C 1.445783880 -0.269432310 0.294637590 C16 C 1.471601470 -0.122621810 0.263115020 C17 C 1.403467680 -0.168354350 0.232464710 C18 C 1.307823540 -0.358254970 0.234589150 C19 C 1.284143560 -0.507944920 0.266095500 C20 C 1.527916820 0.009322020 0.188647340 C21 C 1.554931290 0.180956500 0.156639140 C22 C 1.667753220 0.177141210 0.142356440 C23 C 1.617633610 0.482205890 0.096663930 C24 C 1.502303950 0.501231460 0.108513510 C25 C 1.470269910 0.348055370 0.138925860 H1 H 1.299187570 0.616695260 0.512609740 H2 H 1.200960550 0.982273270 0.552614290 H3 H 0.989730500 1.084744170 0.543362660 H4 H 0.970871560 0.499751840 0.459552540 H5 H 1.289868580 0.279808580 0.463385330 H6 H 1.357321960 -0.080268830 0.436786170 H7 H 1.431000720 -0.424922020 0.392056730 H8 H 1.111449710 -0.354294810 0.333360670 H9 H 1.035833140 -0.007321300 0.379077720 H10 H 1.260233800 -0.794906390 0.326039570 H11 H 1.402432500 -0.729820260 0.341580380 H12 H 1.497972100 -0.227905720 0.318281900 H13 H 1.542728610 0.033966260 0.262277440 H14 H 1.254030620 -0.388172470 0.211078870 H15 H 1.210918930 -0.658587080 0.267119000 H16 H 1.602608600 -0.092841430 0.202180540 H17 H 1.735560060 0.048863300 0.155383140 H18 H 1.645289350 0.600052680 0.072905830 H19 H 1.439761990 0.633884620 0.094018290 H20 H 1.382232360 0.353005340 0.149412420 #END data_NPL2016_0K_QANTUV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.4577 _cell_length_b 4.6741 _cell_length_c 11.8045 _cell_angle_alpha 90.0 _cell_angle_beta 95.377 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.415041110 0.314560090 0.387668950 O2 O 0.479770290 0.297898250 0.587290170 N1 N 0.260017430 -0.496886860 0.559770540 N2 N 0.216172510 -0.594797420 0.493014910 C1 C 0.175776770 -0.787629240 0.542193610 C2 C 0.126393380 -0.895946770 0.469062930 C3 C 0.083733710 -1.085195320 0.509334880 C4 C 0.089391670 -1.171486070 0.623215110 C5 C 0.139087300 -1.060984590 0.695850540 C6 C 0.181880810 -0.871886720 0.656658400 C7 C 0.297970490 -0.292336480 0.511684290 C8 C 0.349523580 -0.194800240 0.580530670 C9 C 0.390241050 0.008454240 0.540911410 C10 C 0.378156920 0.118635750 0.429029730 C11 C 0.325952900 0.018613250 0.359489280 C12 C 0.286788370 -0.182792050 0.400106250 C13 C 0.443660060 0.111754200 0.614282460 C14 C 0.043932790 -1.381822160 0.666246500 H1 H 0.448146420 0.364074360 0.448029510 H2 H 0.122359790 -0.827390810 0.381028100 H3 H 0.045468440 -1.166993590 0.451849030 H4 H 0.143894940 -1.124851790 0.784603010 H5 H 0.220078890 -0.785723690 0.712664100 H6 H 0.357949180 -0.279533140 0.666120060 H7 H 0.317513530 0.104998600 0.274328250 H8 H 0.246381810 -0.261248920 0.347553360 H9 H 0.450593270 0.013283240 0.699685860 H10 H 0.058149970 -1.602038840 0.650048790 H11 H -0.003112110 -1.352644840 0.623887910 H12 H 0.041500180 -1.359930500 0.757806920 #END data_NPL2016_0K_QANTUV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 +x,1/2-y,-z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 -x,1/2+y,+z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.1284 _cell_length_b 14.3826 _cell_length_c 27.0728 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.537711540 0.053735790 0.168764550 O2 O 0.210739900 0.104059520 0.225050030 N1 N -0.004609140 0.133397920 0.009897960 N2 N 0.069890520 0.119467260 -0.032663680 C1 C 0.407148370 0.072976860 0.130726100 C2 C 0.191693220 0.106620840 0.137609860 C3 C 0.061535100 0.125676200 0.096312710 C4 C 0.140092450 0.112394510 0.048796420 C5 C 0.355090990 0.079051640 0.042440380 C6 C 0.486091150 0.059720290 0.082494070 C7 C 0.107352440 0.120365260 0.187218250 C8 C -0.076248960 0.138379800 -0.071744110 C9 C -0.001730040 0.116464240 -0.119132760 C10 C -0.133812760 0.131711910 -0.159994220 C11 C -0.342651260 0.169542280 -0.154631790 C12 C -0.415548910 0.191293510 -0.106912280 C13 C -0.285401270 0.176150320 -0.065855430 C14 C -0.483491330 0.188304270 -0.199127320 H1 H 0.454843060 0.066299580 0.199266720 H2 H -0.103640230 0.151238340 0.101020090 H3 H 0.413806650 0.069054110 0.005134210 H4 H 0.651021820 0.034114870 0.077958460 H5 H -0.061397950 0.147107300 0.189732900 H6 H 0.160249210 0.087172040 -0.122892180 H7 H -0.074526130 0.114051450 -0.196560600 H8 H -0.577421150 0.220489220 -0.102156070 H9 H -0.341745230 0.192629780 -0.029027430 H10 H -0.434589400 0.253070820 -0.217311360 H11 H -0.655098450 0.194971740 -0.188937010 H12 H -0.469072630 0.132696480 -0.226431810 #END data_NPL2016_0K_QEGBUB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 10.5361 _cell_length_b 13.7376 _cell_length_c 17.1527 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.215699760 0.004301140 0.299642580 O1 O 0.156916310 0.002905070 0.451635660 C1 C 0.115601750 0.000957700 0.386676000 C2 C -0.023740040 -0.006392000 0.366345180 C3 C 0.370854660 -0.001946830 0.341940530 C4 C 0.419082860 0.078422510 0.383654710 C5 C 0.352078610 0.167918230 0.393127570 C6 C 0.402896500 0.243463890 0.434418020 C7 C 0.524675630 0.235349480 0.469485510 C8 C 0.592730790 0.151487910 0.461384010 C9 C 0.543383760 0.070965780 0.418382670 C10 C 0.613401500 -0.014349320 0.409207720 C11 C 0.566598770 -0.093671480 0.367468000 C12 C 0.639549310 -0.180508720 0.358546750 C13 C 0.592920120 -0.258532710 0.318518860 C14 C 0.469617500 -0.253972900 0.285126520 C15 C 0.396758210 -0.172146960 0.292211600 C16 C 0.441709940 -0.088469210 0.333213970 H1 H -0.050883300 -0.083186980 0.368455130 H2 H -0.044320070 0.021549450 0.308191660 H3 H -0.078786310 0.032828730 0.410069900 H4 H 0.259665980 0.175446560 0.366525300 H5 H 0.349865680 0.310621980 0.440587250 H6 H 0.562975370 0.296028770 0.502279690 H7 H 0.686032170 0.144275990 0.487441110 H8 H 0.706969050 -0.019201370 0.435361340 H9 H 0.733263060 -0.182945750 0.384618480 H10 H 0.649144050 -0.324095700 0.312149920 H11 H 0.433004130 -0.316395350 0.253701640 H12 H 0.303116470 -0.169763310 0.266561850 #END data_NPL2016_0K_QEGBUB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.484 _cell_length_b 9.2896 _cell_length_c 16.6935 _cell_angle_alpha 102.1529 _cell_angle_beta 97.3177 _cell_angle_gamma 102.6776 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.916337540 0.333437540 0.127590060 O1 O 0.627877920 0.334114850 0.176233330 C1 C 0.995494300 0.681479680 0.145797670 C2 C 1.040504950 0.836332250 0.159119820 C3 C 0.970241740 0.910345840 0.102829780 C4 C 0.855856140 0.826316750 0.034546090 C5 C 0.513931680 0.333747700 -0.138316260 C6 C 0.463913100 0.178926360 -0.154299800 C7 C 0.533908200 0.101464020 -0.099916250 C8 C 0.650767290 0.179942160 -0.031354230 C9 C 0.825763460 0.428539300 0.058380550 C10 C 0.687042330 0.578295330 -0.050916370 C11 C 0.876658390 0.588657450 0.075097080 C12 C 0.805070630 0.664330830 0.018330270 C13 C 0.635722580 0.420092620 -0.067402480 C14 C 0.706585670 0.341933920 -0.011882660 C15 C 0.753612740 0.297318300 0.188653190 C16 C 0.797898330 0.217123930 0.254990550 H1 H 1.049826830 0.626567360 0.189060910 H2 H 1.130913570 0.903944950 0.213354450 H3 H 1.007749810 1.033272100 0.114565660 H4 H 0.800755660 0.881102370 -0.008860990 H5 H 0.461860390 0.394566050 -0.179230000 H6 H 0.371189050 0.114493410 -0.208249300 H7 H 0.493850470 -0.021571980 -0.113176140 H8 H 0.703325060 0.119507610 0.009285290 H9 H 0.633243650 0.636142190 -0.093082260 H10 H 0.889451830 0.297982070 0.305842970 H11 H 0.850954570 0.123865160 0.230262560 H12 H 0.687869950 0.174542220 0.278911870 S2 S 0.436493340 0.173856420 0.376763650 O2 O 0.123355010 0.166634140 0.322999190 C17 C 0.329454920 -0.174155340 0.357835000 C18 C 0.288533540 -0.329142680 0.344062900 C19 C 0.207638400 -0.401759580 0.399921040 C20 C 0.169648290 -0.316215630 0.468270620 C21 C 0.164450260 0.180046030 0.642069990 C22 C 0.200887210 0.335050130 0.658233920 C23 C 0.283236280 0.411006620 0.603983560 C24 C 0.326581880 0.330918810 0.535439290 C25 C 0.331743490 0.080485860 0.445670490 C26 C 0.169842160 -0.066395760 0.554285690 C27 C 0.292509160 -0.079819430 0.428554000 C28 C 0.209855480 -0.154034190 0.484938090 C29 C 0.207422890 0.092014970 0.571127350 C30 C 0.290805980 0.168676460 0.515849730 C31 C 0.261442810 0.203952600 0.311885260 C32 C 0.312834190 0.279039690 0.243993740 H13 H 0.391095390 -0.120299170 0.314943350 H14 H 0.317967480 -0.397932420 0.289817680 H15 H 0.176349350 -0.524821190 0.387826750 H16 H 0.107609380 -0.369904050 0.511379260 H17 H 0.101641030 0.120373430 0.682839020 H18 H 0.167465970 0.400764770 0.712197440 H19 H 0.311909620 0.534175710 0.617321820 H20 H 0.389528060 0.390126950 0.494833930 H21 H 0.107149900 -0.123128990 0.596213410 H22 H 0.338834350 0.194716840 0.194450760 H23 H 0.424154580 0.371476150 0.267576850 H24 H 0.212525590 0.321641710 0.218619080 #END data_NPL2016_0K_QEJZAH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 62.542 _cell_length_b 3.8188 _cell_length_c 14.1976 _cell_angle_alpha 90.0 _cell_angle_beta 104.1715 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307440340 1.191678790 0.222759030 C2 C 0.329644770 1.129972100 0.231388690 C3 C 0.342748590 0.992185930 0.317040700 C4 C 0.333213550 0.924277770 0.394647680 C5 C 0.311140770 0.992344260 0.387142160 C6 C 0.297644410 1.127604510 0.300712210 C7 C 0.366386880 0.922844950 0.326039430 C8 C 0.266527140 1.171377770 0.369308050 N1 N 0.294452820 1.324514420 0.128662900 O1 O 0.303988050 1.521544530 0.084284380 O2 O 0.275473540 1.223601640 0.099923820 O3 O 0.378637260 0.791736910 0.396470770 O4 O 0.276327940 1.207231000 0.288940910 H1 H 0.336482840 1.191880560 0.170291110 H2 H 0.343568710 0.817731880 0.460986730 H3 H 0.304208540 0.940111660 0.448335030 H4 H 0.275816210 1.316227870 0.432610540 H5 H 0.250047070 1.280215870 0.344574980 H6 H 0.265425690 0.895522580 0.388351620 H7 H 0.372399930 0.999562600 0.261577990 C9 C 0.059478670 0.333859960 0.380803590 C10 C 0.081756810 0.286427990 0.421854440 C11 C 0.095416610 0.150021140 0.366802740 C12 C 0.086246030 0.060464390 0.269711260 C13 C 0.063944740 0.102509790 0.228719450 C14 C 0.049946610 0.239972160 0.283404350 C15 C 0.119250750 0.105072160 0.409981720 C16 C 0.017860630 0.150543130 0.154728670 N2 N 0.046235170 0.489933860 0.442716010 O5 O 0.051705810 0.417078650 0.529399500 O6 O 0.031259060 0.687163740 0.404872390 O7 O 0.131984640 -0.025678600 0.368395720 O8 O 0.028205880 0.282744050 0.248949600 H8 H 0.088180920 0.356144650 0.497442330 H9 H 0.097038920 -0.044176810 0.227460080 H10 H 0.057214950 0.028160710 0.153909060 H11 H 0.020387970 -0.131937490 0.150759060 H12 H 0.000404710 0.205807190 0.144995760 H13 H 0.023917130 0.284719630 0.098330720 H14 H 0.124921870 0.199574830 0.485996180 #END data_NPL2016_0K_QEJZAH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.9238 _cell_length_b 17.4422 _cell_length_c 11.702 _cell_angle_alpha 90.0 _cell_angle_beta 87.5134 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.567248360 0.414191480 0.886085810 O2 O 0.262474420 0.310903670 0.907315730 O3 O 1.149371340 0.462320350 1.365081890 O4 O 0.585340850 0.207775400 1.027550190 N1 N 0.476454640 0.356203810 0.938268530 C1 C 0.635375810 0.342059800 1.048162960 C2 C 0.739144490 0.405717870 1.108296230 C3 C 0.882623160 0.397322040 1.214279750 C4 C 0.926574420 0.323467290 1.258033810 C5 C 0.827532680 0.259602770 1.197893600 C6 C 0.677238890 0.267182820 1.091468020 C7 C 0.997072790 0.465197400 1.277531250 C8 C 0.643339180 0.131573830 1.066820110 H1 H 0.706611380 0.461754700 1.070474990 H2 H 1.042472770 0.317473860 1.339907180 H3 H 0.868321520 0.203197390 1.232856730 H4 H 0.936196020 0.520991150 1.237501470 H5 H 0.522636290 0.122145340 1.151604980 H6 H 0.916720090 0.119626090 1.069121860 H7 H 0.528029780 0.094416700 1.004739810 #END data_NPL2016_0K_QEKDIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.2803 _cell_length_b 13.6968 _cell_length_c 6.5356 _cell_angle_alpha 90.0 _cell_angle_beta 106.1556 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.881038850 0.206698350 0.215821460 N2 N 0.718627430 0.291541970 -0.170065600 N3 N 0.321010500 0.134021560 -0.019426530 N4 N 0.596039920 0.107564680 0.290248700 N5 N -0.105940710 -0.046863690 0.190187110 N6 N 0.432036370 -0.106324960 0.793484300 S1 S 0.938024940 0.281853050 0.037771370 C1 C 0.533538210 0.246816240 -0.187470140 C2 C 0.497588250 0.183512810 -0.025565190 C3 C 0.377296210 0.086711980 0.172397560 C4 C 0.287082810 0.024501390 0.292460870 C5 C 0.460531220 0.006008240 0.487876700 C6 C 0.647058740 0.058319760 0.480958750 C7 C 0.684756440 0.170466950 0.169389280 C8 C 0.071084860 -0.014710860 0.236250220 C9 C 0.444847190 -0.055786160 0.656013980 Cl1 Cl 0.317838450 0.264164490 -0.416899910 Cl2 Cl 0.899983440 0.065766310 0.662149670 #END data_NPL2016_0K_QEKDIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.807 _cell_length_b 19.4932 _cell_length_c 7.6033 _cell_angle_alpha 90.0 _cell_angle_beta 113.0673 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.428697430 0.178428390 0.458173310 N2 N 0.192922280 0.253744560 0.562666480 N3 N 0.006374430 0.087046920 0.364791590 N4 N 0.282459430 0.071013520 0.329692400 N5 N -0.174285980 -0.106461640 0.140100810 N6 N 0.365828310 -0.141001360 0.071969320 S1 S 0.400006310 0.252501920 0.552333350 C1 C 0.073524290 0.204458780 0.503346870 C2 C 0.110469540 0.141681110 0.426373170 C3 C 0.108754360 0.042966200 0.304892840 C4 C 0.097754020 -0.021722430 0.226787670 C5 C 0.271205020 -0.032374240 0.202428050 C6 C 0.380880030 0.025476740 0.267322940 C7 C 0.292349740 0.135832640 0.408075820 C8 C -0.051745390 -0.068293040 0.179163210 C9 C 0.323253290 -0.092134930 0.130640550 Cl1 Cl -0.139949810 0.213819890 0.521446570 Cl2 Cl 0.597594420 0.042841270 0.276533370 #END data_NPL2016_0K_QIJTOS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.2026 _cell_length_b 14.1152 _cell_length_c 9.8816 _cell_angle_alpha 90.0 _cell_angle_beta 116.5303 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.629509770 0.001850850 0.685547350 O2 O 0.869573590 -0.169684820 0.732911950 O3 O 0.339567070 -0.256866380 0.568674160 O4 O 0.558854340 -0.430067190 0.602389580 O5 O 0.903464440 -0.259726460 0.547167590 O6 O 1.121398990 -0.421965660 0.552579560 C1 C 0.566471560 -0.089542780 0.708279420 C2 C 0.649020100 -0.165638070 0.640540870 C3 C 0.559265390 -0.263611120 0.641066820 C4 C 0.627455650 -0.342009670 0.565567370 C5 C 0.859371580 -0.344909900 0.606028610 C6 C 0.910931110 -0.426432200 0.527483610 C7 C 0.984533880 -0.185558030 0.651301020 H1 H 0.778407450 0.004763440 0.740977050 H2 H 0.284145910 -0.318669230 0.570559480 H3 H 0.484352880 -0.463662830 0.509006560 H4 H 1.194001790 -0.473079550 0.619390060 H5 H 0.397552930 -0.090328680 0.651285620 H6 H 0.618263750 -0.104922240 0.828752830 H7 H 0.614280970 -0.144318980 0.525150610 H8 H 0.614772010 -0.284188060 0.760322180 H9 H 0.544612060 -0.329445810 0.443301990 H10 H 0.955049060 -0.349525910 0.728608170 H11 H 0.874261850 -0.493599650 0.565292450 H12 H 0.812682990 -0.419634610 0.405465310 H13 H 0.981854870 -0.123709000 0.583495290 H14 H 1.142890480 -0.200576810 0.737022970 O7 O 0.331946650 0.423046010 0.721631990 O8 O 0.550755720 0.259915010 0.863467890 O9 O 0.847170330 0.462263110 0.830110200 O10 O 1.007009570 0.313368430 0.712805140 O11 O 0.874007760 0.184761010 0.981276410 O12 O 1.045786830 0.037392640 0.878761020 C8 C 0.484333730 0.423108560 0.875458200 C9 C 0.653417430 0.350202650 0.903483930 C10 C 0.764916500 0.368409210 0.804697170 C11 C 0.945479700 0.301535130 0.830589390 C12 C 0.907967040 0.196485070 0.849509670 C13 C 1.093908820 0.134591300 0.875484610 C14 C 0.665281790 0.183252750 0.952520510 H15 H 0.248191490 0.367432760 0.708065190 H16 H 0.746662090 0.502288990 0.753976120 H17 H 0.895925500 0.288794890 0.621501980 H18 H 1.049363790 0.024807180 0.975537720 H19 H 0.414884670 0.408860750 0.952048540 H20 H 0.552708860 0.493747810 0.900061260 H21 H 0.765747040 0.351740340 1.023346470 H22 H 0.646565310 0.360013370 0.687257600 H23 H 1.078705560 0.325084480 0.933747560 H24 H 0.772877940 0.169921680 0.749439920 H25 H 1.134693550 0.143954360 0.782642300 H26 H 1.226982730 0.156852170 0.980387080 H27 H 0.667998280 0.183641140 1.064345560 H28 H 0.585621300 0.119810890 0.889228990 #END data_NPL2016_0K_QIJTOS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 4.5464 _cell_length_b 14.6208 _cell_length_c 13.2715 _cell_angle_alpha 90.0 _cell_angle_beta 99.7834 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.304798480 1.001757160 0.174955770 O2 O 0.050962730 1.153020500 0.255050610 O3 O 0.395112120 1.040541340 0.491633380 O4 O 0.087004780 1.186574810 0.569396330 O5 O 0.251537890 1.288703400 0.332550750 O6 O -0.101366860 1.430252590 0.405526140 C1 C 0.242018750 1.002001430 0.276194920 C2 C 0.266694340 1.098363730 0.320203210 C3 C 0.197658290 1.102214510 0.429268640 C4 C 0.225140620 1.196148000 0.480576020 C5 C 0.080407950 1.274319120 0.412437440 C6 C 0.070255180 1.364375350 0.468798170 C7 C 0.140636900 1.243125980 0.240461570 H1 H 0.120529920 1.012620720 0.129273830 H2 H 0.275993450 1.001198540 0.526261290 H3 H 0.204425860 1.218489300 0.625433830 H4 H 0.027593070 1.458172210 0.363998120 H5 H 0.406098830 0.958455580 0.322769940 H6 H 0.018708740 0.974665000 0.279197390 H7 H 0.492111080 1.124064090 0.318325530 H8 H -0.035117410 1.080518630 0.425214040 H9 H 0.463865820 1.211097360 0.502342370 H10 H -0.149820750 1.256286880 0.379737650 H11 H -0.041365090 1.353333650 0.534304800 H12 H 0.298261700 1.388614860 0.496613090 H13 H -0.058298480 1.276921240 0.198556990 H14 H 0.323223630 1.245301300 0.196196870 O7 O 0.414280970 0.259429780 0.742358880 O8 O 0.604844300 0.164292600 0.922843580 O9 O 0.736945250 0.046209250 0.689850330 O10 O 0.432807030 -0.091514710 0.795359320 O11 O 0.857760780 0.038754760 1.004156430 O12 O 0.703361900 -0.111573490 1.113841370 C8 C 0.718492600 0.233240930 0.770369780 C9 C 0.751345360 0.148147410 0.837398300 C10 C 0.612686220 0.063292020 0.780166830 C11 C 0.645798810 -0.026388730 0.841173500 C12 C 0.628036940 -0.021039070 0.955460380 C13 C 0.678168270 -0.114891280 1.005803800 C14 C 0.765305560 0.128902560 1.014793360 H15 H 0.356606530 0.287318450 0.801687980 H16 H 0.606639820 0.070261000 0.631274850 H17 H 0.429876530 -0.090872840 0.722660890 H18 H 0.543778120 -0.074171560 1.130141340 H19 H 0.852204950 0.288731420 0.810636060 H20 H 0.803980140 0.218998160 0.700006080 H21 H 0.990260210 0.135891780 0.863295860 H22 H 0.373252860 0.077618650 0.759761960 H23 H 0.872940240 -0.050872870 0.837550870 H24 H 0.408494620 0.005214990 0.965675720 H25 H 0.498502270 -0.160435090 0.970574200 H26 H 0.889734250 -0.142758370 0.991013970 H27 H 0.614661390 0.135659060 1.070720260 H28 H 0.971065770 0.167499030 1.040390100 #END data_NPL2016_0K_QIXFUY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0443 _cell_length_b 6.8124 _cell_length_c 12.9971 _cell_angle_alpha 90.0 _cell_angle_beta 106.0732 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.299368210 0.260843000 0.954357040 O2 O 0.329143710 -0.175753890 1.172924880 C1 C 0.326833730 -0.083313410 0.990346400 C2 C 0.261508910 -0.223865220 0.944977720 C3 C 0.211473590 -0.155834840 0.836221670 C4 C 0.131762710 -0.223437390 0.814900580 C5 C 0.089417800 -0.113887870 0.882321270 C6 C 0.075540330 0.102574900 0.850420340 C7 C 0.043806950 0.226431250 0.925593350 C8 C 0.096118260 0.258949800 1.037753890 C9 C 0.163795320 0.385152280 1.039638220 C10 C 0.233421390 0.320682160 1.124845250 C11 C 0.261277130 0.119792730 1.101635310 C12 C 0.295917580 0.117079450 1.007492750 C13 C 0.317132000 0.023670740 1.200023710 C14 C 0.391817710 0.116467560 1.215922650 C15 C 0.425831960 0.013322920 1.157542500 C16 C 0.374919080 -0.152464460 1.103569690 C17 C 0.413869250 -0.333254430 1.078264820 C18 C 0.429277120 -0.278853150 0.969959420 C19 C 0.382647010 -0.092874400 0.925527120 H1 H 0.282258360 -0.370544230 0.935878320 H2 H 0.230756360 -0.239051890 1.003817740 H3 H 0.233241130 -0.210898190 0.772164710 H4 H 0.213067720 0.003864460 0.830019770 H5 H 0.130612950 -0.381508780 0.830110040 H6 H 0.103514630 -0.202515280 0.729911970 H7 H 0.119269050 -0.125934170 0.967114930 H8 H 0.036873770 -0.186806970 0.874145610 H9 H 0.126235640 0.170654640 0.844380900 H10 H 0.038083410 0.108777070 0.769504380 H11 H -0.006282430 0.156471600 0.933557580 H12 H 0.027296000 0.369578300 0.888170630 H13 H 0.065966380 0.327412000 1.088804340 H14 H 0.113234400 0.115752090 1.074225370 H15 H 0.152274870 0.538780360 1.053350250 H16 H 0.175390430 0.381289220 0.962036840 H17 H 0.276245900 0.430231380 1.129931220 H18 H 0.222677040 0.315546830 1.203476480 H19 H 0.215256540 0.017673360 1.081053860 H20 H 0.295845070 0.022647540 1.269692520 H21 H 0.410128540 0.248927310 1.261161530 H22 H 0.478576880 0.042150900 1.144704070 H23 H 0.463493790 -0.365499120 1.141730130 H24 H 0.377988530 -0.460554590 1.070083180 H25 H 0.487259210 -0.249691340 0.981115570 H26 H 0.414901050 -0.400976640 0.913703430 H27 H 0.357261830 -0.100784460 0.839519480 H28 H 0.416197040 0.039616600 0.939624150 #END data_NPL2016_0K_QIXFUY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.1674 _cell_length_b 6.8825 _cell_length_c 13.6401 _cell_angle_alpha 90.0 _cell_angle_beta 99.1107 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.703100670 0.240425150 0.051999930 O2 O 0.718914640 -0.202350000 -0.138354130 C1 C 0.683252570 -0.102633990 0.020340960 C2 C 0.748064890 -0.236896220 0.076527800 C3 C 0.781400070 -0.162976530 0.181492410 C4 C 0.867689640 -0.221371220 0.216981630 C5 C 0.927841230 -0.111373230 0.165432900 C6 C 0.936129550 0.104150640 0.193956120 C7 C 0.985480700 0.224467640 0.131268710 C8 C 0.948067980 0.248295120 0.021885350 C9 C 0.871053900 0.367540950 0.005712620 C10 C 0.810992150 0.298939460 -0.083325760 C11 C 0.777847010 0.097697270 -0.066472960 C12 C 0.719595940 0.096264230 0.008718840 C13 C 0.736761940 -0.005853060 -0.162967780 C14 C 0.655564740 0.081394540 -0.195092380 C15 C 0.606047150 -0.018075990 -0.148700410 C16 C 0.652890730 -0.177912800 -0.087830960 C17 C 0.604409760 -0.356858030 -0.071783670 C18 C 0.567533180 -0.304772460 0.022413930 C19 C 0.607463920 -0.112854740 0.065877800 H1 H 0.794994770 -0.252983440 0.031907830 H2 H 0.723825990 -0.382636190 0.081951510 H3 H 0.745027650 -0.218507780 0.234264870 H4 H 0.776107740 -0.004966750 0.184591310 H5 H 0.881882180 -0.196908650 0.297229520 H6 H 0.874157880 -0.377920690 0.205803750 H7 H 0.911278730 -0.126276620 0.084961970 H8 H 0.985653330 -0.181375450 0.183602120 H9 H 0.877652530 0.169890250 0.189148620 H10 H 0.962807310 0.114479950 0.272263240 H11 H 0.995746760 0.368748210 0.164875070 H12 H 1.043754550 0.157173840 0.134840530 H13 H 0.990964890 0.316785820 -0.018626590 H14 H 0.937727040 0.104016280 -0.011312360 H15 H 0.885064060 0.520600360 -0.004427690 H16 H 0.842235970 0.362191730 0.071416730 H17 H 0.762501000 0.403380210 -0.097165920 H18 H 0.839079360 0.294819220 -0.150148760 H19 H 0.826597630 0.001637990 -0.036873460 H20 H 0.775476630 -0.009499800 -0.219006750 H21 H 0.643515490 0.208979110 -0.241186300 H22 H 0.544000590 0.009108310 -0.149014860 H23 H 0.560221990 -0.388134120 -0.136538290 H24 H 0.643175890 -0.483032760 -0.058993100 H25 H 0.578612510 -0.421293400 0.077100600 H26 H 0.503660190 -0.287814080 0.004731780 H27 H 0.570828100 0.014200420 0.043636800 H28 H 0.618610750 -0.113246420 0.146779930 #END data_NPL2016_0K_QIYFEJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.0347 _cell_length_b 12.1306 _cell_length_c 19.4314 _cell_angle_alpha 90.0 _cell_angle_beta 106.924 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.149923220 1.088936940 0.020869690 S2 S 0.340606930 1.056867890 -0.253915800 O1 O 0.179520030 1.225224360 -0.159569660 O2 O 0.102354060 1.176288520 -0.269575560 N1 N 0.138997130 1.156099600 -0.205456690 N2 N 0.396415960 1.146310280 -0.090990370 C1 C 0.292964430 1.100794920 0.023719040 C2 C 0.070805260 1.105738110 -0.074275300 C3 C 0.092284970 1.019351420 -0.124184520 C4 C 0.071613530 0.909230660 -0.111397240 C5 C 0.095107260 0.824891360 -0.152171120 C6 C 0.142071080 0.848693510 -0.206243320 C7 C 0.160086390 0.956751830 -0.223371700 C8 C 0.130712780 1.040859980 -0.182978890 C9 C 0.215612800 0.976104620 -0.280496560 C10 C 0.434700110 0.976070090 -0.181171730 C11 C 0.399749660 0.951940040 -0.115631670 C12 C 0.391684000 0.843432200 -0.095035510 C13 C 0.359832980 0.818132850 -0.034404750 C14 C 0.330152700 0.903244220 0.003365580 C15 C 0.333822720 1.013358280 -0.016882710 C16 C 0.374938110 1.039050380 -0.074495690 H1 H 0.332686060 1.095490530 0.081476630 H2 H 0.305369840 1.184234950 0.007259860 H3 H -0.011039140 1.096550410 -0.071055380 H4 H 0.080505050 1.189111180 -0.091273870 H5 H 0.040630390 0.890959120 -0.066654020 H6 H 0.080259710 0.740053700 -0.140538150 H7 H 0.166409120 0.782256980 -0.235314900 H8 H 0.165284920 1.023810940 -0.325129200 H9 H 0.232228090 0.896763570 -0.301329230 H10 H 0.504896530 1.030242490 -0.167746960 H11 H 0.455478020 0.900313980 -0.204143260 H12 H 0.411392810 0.777728870 -0.126914860 H13 H 0.356047420 0.733261330 -0.018026850 H14 H 0.299660290 0.884822130 0.048400160 H15 H 0.375784040 1.206786540 -0.062175270 H16 H 0.374216710 1.164301140 -0.144146510 #END data_NPL2016_0K_QIYFEJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.2873 _cell_length_b 20.9863 _cell_length_c 9.9271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.928991730 0.107447510 0.037452310 S2 S 0.541213370 0.193843980 -0.261820410 O1 O 0.841317340 0.260119930 0.046727790 O2 O 0.787752020 0.237084260 -0.151323160 N1 N 0.787811020 0.231783460 -0.028291740 N2 N 0.835917700 0.111516490 -0.256998990 C1 C 0.878350220 0.032382700 -0.029933600 C2 C 0.848364000 0.134671380 0.170386280 C3 C 0.747399330 0.146497720 0.133253760 C4 C 0.679021370 0.110363760 0.197266100 C5 C 0.584498220 0.118768580 0.168729230 C6 C 0.557334360 0.161157860 0.069597670 C7 C 0.623333020 0.196259730 -0.003407080 C8 C 0.717080510 0.190234920 0.035250670 C9 C 0.587938400 0.238304520 -0.115510710 C10 C 0.640928500 0.145637960 -0.321926100 C11 C 0.667945000 0.090390270 -0.232134510 C12 C 0.598859040 0.050157570 -0.180730000 C13 C 0.619561420 0.003239400 -0.086939380 C14 C 0.710615300 -0.001356100 -0.038150360 C15 C 0.781719350 0.037005620 -0.088548950 C16 C 0.761890000 0.080585190 -0.193665540 H1 H 0.930082170 0.019754930 -0.106784320 H2 H 0.880937930 -0.003903320 0.048511770 H3 H 0.850657770 0.100308010 0.252638920 H4 H 0.881696860 0.178434360 0.204714070 H5 H 0.700515080 0.075102640 0.270693230 H6 H 0.532433760 0.090955830 0.221944690 H7 H 0.484168240 0.165955310 0.042884800 H8 H 0.526545900 0.264531490 -0.080775720 H9 H 0.639546580 0.272351810 -0.150663560 H10 H 0.617367500 0.129779390 -0.421211050 H11 H 0.698532370 0.178600160 -0.337908020 H12 H 0.526998610 0.057789840 -0.211723380 H13 H 0.565008200 -0.027620230 -0.048454320 H14 H 0.727013730 -0.035027040 0.041396470 H15 H 0.817479860 0.148428150 -0.316235620 H16 H 0.887231850 0.125323570 -0.192879050 #END data_NPL2016_0K_QIZHIQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 4.8085 _cell_length_b 8.4683 _cell_length_c 14.8967 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.586055410 0.033429180 0.418582370 Cl2 Cl 0.571933480 0.649763940 0.426679290 N1 N 0.252080380 0.202085080 0.319225400 N2 N 0.557349500 0.341701930 0.416114140 N3 N 0.245722390 0.484487980 0.322898170 N4 N -0.048226330 0.344792550 0.230364260 C1 C 0.449250360 0.211814240 0.380147160 C2 C 0.443279240 0.472732900 0.383572870 C3 C 0.154681590 0.343767990 0.292091020 H1 H -0.114095150 0.241875280 0.204257170 H2 H -0.120160860 0.448822260 0.207553840 #END data_NPL2016_0K_QIZHIQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2852 _cell_length_b 11.6914 _cell_length_c 14.9023 _cell_angle_alpha 90.0 _cell_angle_beta 121.741 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.286345140 0.620048480 0.133191890 Cl2 Cl 0.879042300 0.549334860 0.103571750 N1 N 0.591696710 0.578679560 0.128182840 N2 N 0.581810220 0.504148400 0.273393080 N3 N 0.839234830 0.402026270 0.400026010 N4 N 0.853374950 0.471841960 0.259873220 C1 C 0.756188880 0.460528610 0.309008730 C2 C 0.762438350 0.531011350 0.171776510 C3 C 0.511605640 0.560923860 0.184305480 H1 H 0.965054890 0.364180990 0.425291990 H2 H 0.766570300 0.388707010 0.435900350 Cl3 Cl 0.243186810 0.216687580 0.622640230 Cl4 Cl 0.886972750 0.272322040 0.643038020 N5 N 0.555536020 0.250557100 0.623099270 N6 N 0.270293280 0.324310170 0.477701290 N7 N 0.285649480 0.420165240 0.347530650 N8 N 0.565283880 0.349828830 0.487057320 C4 C 0.375769750 0.363506340 0.439460880 C5 C 0.642177760 0.293496190 0.576717520 C6 C 0.369640110 0.269938800 0.568082040 H3 H 0.359692200 0.449785520 0.316399880 H4 H 0.144324930 0.430972700 0.310280530 #END data_NPL2016_0K_QNACRD04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 12.8716 _cell_length_b 4.2633 _cell_length_c 13.1615 _cell_angle_alpha 90.0 _cell_angle_beta 97.1509 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.328095500 0.524130510 0.141151320 O2 O 0.672107260 1.475928140 -0.141162320 N1 N 0.347370740 0.791649590 -0.153652610 N2 N 0.652647370 1.208457680 0.153709700 C1 C 0.172248960 0.311190780 -0.015906840 C2 C 0.098980510 0.215394780 -0.095398020 C3 C 0.108842510 0.313414080 -0.195616140 C4 C 0.190713590 0.503894000 -0.215499590 C5 C 0.265542010 0.602045870 -0.134679530 C6 C 0.423541560 0.896479170 -0.078085540 C7 C 0.418829310 0.807404420 0.024880250 C8 C 0.333389000 0.603579780 0.052405670 C9 C 0.256338050 0.504823860 -0.033709970 C10 C 0.495233260 0.911992740 0.101395070 C11 C 0.827947470 1.688422850 0.015951460 C12 C 0.901204590 1.784163680 0.095457240 C13 C 0.891261030 1.686334930 0.195675700 C14 C 0.809325970 1.496081980 0.215531100 C15 C 0.734498480 1.397970080 0.134698270 C16 C 0.576525870 1.103926920 0.078035000 C17 C 0.581256510 1.192904510 -0.024925770 C18 C 0.666739100 1.396538090 -0.052424330 C19 C 0.743784200 1.495047700 0.033729420 C20 C 0.504862130 1.088244320 -0.101460320 H1 H 0.351881960 0.857544110 -0.226520290 H2 H 0.167673820 0.241217520 0.062497710 H3 H 0.034385240 0.066035820 -0.080943120 H4 H 0.051641540 0.239194830 -0.258463260 H5 H 0.197941710 0.578861190 -0.293072100 H6 H 0.488775120 0.838388540 0.179205780 H7 H 0.647821150 1.143658600 0.226619730 H8 H 0.832573310 1.758283290 -0.062455640 H9 H 0.965851460 1.933328840 0.081011550 H10 H 0.948451790 1.760488520 0.258540380 H11 H 0.802049850 1.421202190 0.293103180 H12 H 0.511360950 1.161711070 -0.179275700 #END data_NPL2016_0K_QNACRD07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.4604 _cell_length_b 4.3854 _cell_length_c 30.1179 _cell_angle_alpha 90.0 _cell_angle_beta 107.1784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.168059930 0.221243230 0.084868590 O2 O 0.830669180 -0.222062500 -0.084990250 N1 N 0.767237350 -0.319062580 0.079422880 N2 N 0.232039560 0.319125820 -0.079457580 C1 C 0.441576330 -0.104725660 0.165985930 C2 C 0.581542140 -0.268358950 0.204218710 C3 C 0.786088030 -0.451264570 0.200696510 C4 C 0.848585300 -0.469276330 0.159563340 C5 C 0.706182550 -0.303110040 0.120502060 C6 C 0.500437910 -0.118465490 0.123696580 C7 C 0.635643520 -0.162121830 0.039788710 C8 C 0.427161450 0.027294190 0.040671940 C9 C 0.348201770 0.058470280 0.083477940 C10 C 0.704910960 -0.186836800 -0.001006680 C11 C 0.557725640 0.104951790 -0.166039770 C12 C 0.418140590 0.269223910 -0.204232700 C13 C 0.213844810 0.452455960 -0.200678720 C14 C 0.151193560 0.470110310 -0.159557150 C15 C 0.293017100 0.303027270 -0.120551250 C16 C 0.498657580 0.118273510 -0.123767170 C17 C 0.363416400 0.161646420 -0.039873520 C18 C 0.571874890 -0.027772520 -0.040760490 C19 C 0.650715980 -0.059036890 -0.083573810 C20 C 0.294118960 0.186311140 0.000921440 H1 H 0.912580380 -0.456013970 0.077798640 H2 H 0.282487670 0.039196330 0.167164520 H3 H 0.534722310 -0.256331790 0.236692460 H4 H 0.897057380 -0.580339530 0.230563610 H5 H 1.006912230 -0.610770420 0.157053160 H6 H 0.863316850 -0.329254690 -0.003151380 H7 H 0.085042710 0.454226860 -0.078131140 H8 H 0.716705380 -0.039106100 -0.167235540 H9 H 0.465128310 0.257535920 -0.236691890 H10 H 0.103273350 0.582182100 -0.230505210 H11 H -0.006851440 0.612009440 -0.157018930 H12 H 0.135728780 0.328761470 0.003060800 #END data_NPL2016_0K_QNGHSU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 9.8016 _cell_length_b 15.2432 _cell_length_c 9.8434 _cell_angle_alpha 90.9055 _cell_angle_beta 102.4368 _cell_angle_gamma 94.4082 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.671060540 0.477803000 0.654988630 O2 O 0.624825790 0.551135050 0.568759820 O3 O 0.551923340 0.467628390 0.363901330 O4 O 0.790615040 0.475795030 0.391773730 O5 O 1.020180530 0.499802250 0.420987190 C1 C 0.505774190 0.519699670 0.466298780 C2 C 0.400627070 0.463235500 0.531296400 C3 C 0.414389800 0.363751850 0.523033850 C4 C 0.560309730 0.332983040 0.586236360 C5 C 0.578104880 0.240506220 0.528477750 C6 C 0.724608640 0.211039440 0.589056320 C7 C 0.842022590 0.278784730 0.569936830 C8 C 0.825690620 0.369104250 0.632194240 C9 C 0.681376240 0.400436520 0.570366310 C10 C 0.670422480 0.424022370 0.417844690 C11 C 0.938931040 0.441692110 0.617815320 C12 C 0.923501330 0.472947570 0.469784120 C13 C 1.088673340 0.419534640 0.679002960 C14 C 0.465155430 0.171772140 0.555334200 C15 C 0.448948000 0.600539530 0.394619780 H1 H 0.294793850 0.475317230 0.476111050 H2 H 0.412631330 0.486949840 0.638750350 H3 H 0.337336680 0.330639110 0.574183690 H4 H 0.385022850 0.342352240 0.413326560 H5 H 0.571031550 0.328822020 0.699149330 H6 H 0.565997250 0.244359730 0.415291920 H7 H 0.734147880 0.200138620 0.700536590 H8 H 0.735991260 0.147657160 0.540795600 H9 H 0.943678990 0.256747260 0.619807500 H10 H 0.843061410 0.283686550 0.459121490 H11 H 0.830411680 0.361723210 0.743711600 H12 H 0.661046740 0.363768770 0.354271510 H13 H 0.917310870 0.499267970 0.675421000 H14 H 1.096840610 0.396501990 0.784853490 H15 H 1.121218650 0.368395200 0.616790470 H16 H 1.161809180 0.477399360 0.681769380 H17 H 0.359924020 0.186287810 0.502599920 H18 H 0.482846640 0.106465500 0.518484240 H19 H 0.467734300 0.168529230 0.666900750 H20 H 0.531436910 0.637089070 0.355178780 H21 H 0.363467290 0.579510640 0.306784990 H22 H 0.410073290 0.642113900 0.466701240 O6 O 0.679231370 0.709767760 0.152287110 O7 O 0.640193080 0.793251120 0.092202120 O8 O 0.572656160 0.738645400 -0.135190300 O9 O 0.810934580 0.742096430 -0.101282160 O10 O 1.040605170 0.769697020 -0.052863630 C16 C 0.524027260 0.775761010 -0.020408430 C17 C 0.411175740 0.710879100 0.018825660 C18 C 0.421642340 0.614499000 -0.022227510 C19 C 0.562573500 0.576033390 0.036957900 C20 C 0.577410230 0.489888430 -0.042086980 C21 C 0.722745160 0.455979490 0.008420660 C22 C 0.842321570 0.526142370 0.006581490 C23 C 0.829922100 0.606487980 0.097228540 C24 C 0.688968040 0.644924660 0.045525770 C25 C 0.685856940 0.687950680 -0.094712160 C26 C 0.948794090 0.679927650 0.110517420 C27 C 0.940480100 0.732554710 -0.020572090 C28 C 1.095488280 0.649184840 0.160782770 C29 C 0.461888310 0.418441340 -0.030982710 C30 C 0.474923030 0.864833590 -0.064231280 H23 H 0.308479370 0.729789930 -0.034648020 H24 H 0.417633770 0.719316480 0.130418520 H25 H 0.337985770 0.574444420 0.010551490 H26 H 0.400023690 0.608592990 -0.135852620 H27 H 0.566188070 0.560064970 0.145893570 H28 H 0.566120600 0.504726980 -0.152604960 H29 H 0.731745280 0.433262460 0.115001810 H30 H 0.731858580 0.398435530 -0.055892580 H31 H 0.942856410 0.499198660 0.045876680 H32 H 0.842462500 0.545027840 -0.100375790 H33 H 0.830096610 0.583656180 0.202354740 H34 H 0.674671880 0.636662130 -0.175724010 H35 H 0.930222110 0.727799320 0.187421860 H36 H 1.099154080 0.609743430 0.253118130 H37 H 1.125992970 0.609372050 0.080807060 H38 H 1.172716890 0.705548800 0.186459280 H39 H 0.357959510 0.436338030 -0.081954550 H40 H 0.479187280 0.356624910 -0.080020260 H41 H 0.461445160 0.406053520 0.078183980 H42 H 0.563200110 0.907544800 -0.082340520 H43 H 0.395866500 0.856111980 -0.161140440 H44 H 0.429814670 0.894480090 0.015805750 O11 O 0.940637390 0.983246360 0.456409440 O12 O 0.981058280 1.064282970 0.540124990 O13 O 1.043000870 0.996426560 0.750616380 O14 O 0.804433880 0.975307540 0.712330630 O15 O 0.574079450 0.974837580 0.670436270 C31 C 1.095206900 1.049197990 0.649818140 C32 C 1.207652240 1.000964070 0.597281040 C33 C 1.192948800 0.900649940 0.610467740 C34 C 1.051494810 0.853048720 0.535926370 C35 C 1.031585340 0.759227790 0.590140180 C36 C 0.886825230 0.713981480 0.523255000 C37 C 0.766526760 0.769257200 0.537374030 C38 C 0.784507100 0.859782510 0.475102020 C39 C 0.926534490 0.907824940 0.542687910 C40 C 0.929023700 0.937267720 0.693087600 C41 C 0.668370020 0.920871520 0.481884570 C42 C 0.674880150 0.956990050 0.628081190 C43 C 0.520890230 0.881481930 0.414162290 C44 C 1.147355920 0.702136350 0.567555050 C45 C 1.145968940 1.138793480 0.718624540 H45 H 1.310359540 1.025769110 0.658720590 H46 H 1.203942030 1.018971780 0.489731380 H47 H 1.276799550 0.873189120 0.570507470 H48 H 1.211465310 0.886484050 0.721176370 H49 H 1.049984800 0.846870240 0.424444140 H50 H 1.038331680 0.765386080 0.702751040 H51 H 0.882247140 0.700710820 0.412363520 H52 H 0.874003140 0.649936980 0.569603000 H53 H 0.666665690 0.735376020 0.484146740 H54 H 0.761031330 0.776402340 0.647060720 H55 H 0.785818280 0.849197490 0.364955370 H56 H 0.938436040 0.879923710 0.758307780 H57 H 0.692382940 0.979310730 0.425113970 H58 H 0.517392820 0.858168790 0.307768160 H59 H 0.487340610 0.826446290 0.472159680 H60 H 0.445694920 0.930821930 0.411145590 H61 H 1.250633900 0.727479480 0.626505810 H62 H 1.127402790 0.635026110 0.600231330 H63 H 1.151246100 0.698564890 0.457283580 H64 H 1.060426600 1.166673700 0.754641490 H65 H 1.230520890 1.130891940 0.808749290 H66 H 1.184512010 1.182371880 0.645907640 O16 O 0.960193130 0.217682870 0.961539320 O17 O 0.999362640 0.307297440 1.016360790 O18 O 1.070943540 0.269574070 1.246176230 O19 O 0.833205430 0.247760300 1.217329740 O20 O 0.603080850 0.248241650 1.175341100 C46 C 1.117096340 0.306302510 1.128230590 C47 C 1.229921360 0.250725380 1.091042680 C48 C 1.220054280 0.155195840 1.137344740 C49 C 1.079460400 0.100688340 1.081784930 C50 C 1.066735370 0.015913370 1.164257110 C51 C 0.921904230 -0.034384150 1.116420510 C52 C 0.802152180 0.023936830 1.118300130 C53 C 0.812034380 0.102374550 1.024622520 C54 C 0.952852320 0.156648420 1.072221990 C55 C 0.958228650 0.205876730 1.210630760 C56 C 0.692842320 0.163615970 1.010924200 C57 C 0.702678450 0.221162830 1.140838560 C58 C 0.546196010 0.116965070 0.963093380 C59 C 1.182860880 -0.044209870 1.154901770 C60 C 1.164419320 0.402483240 1.163827820 H67 H 1.332751490 0.281654630 1.142394340 H68 H 1.222402140 0.253699630 0.978962580 H69 H 1.303552930 0.121909830 1.105755020 H70 H 1.242736060 0.156205490 1.251132380 H71 H 1.074687100 0.080463650 0.973276160 H72 H 1.078599800 0.035784890 1.274230110 H73 H 0.911870570 -0.061233570 1.010298570 H74 H 0.914221580 -0.090776350 1.182533760 H75 H 0.701609070 -0.014280820 1.081752580 H76 H 0.803882150 0.046386700 1.225059240 H77 H 0.810364570 0.075990050 0.919927960 H78 H 0.971850930 0.159164980 1.294311830 H79 H 0.710272770 0.210878030 0.932396850 H80 H 0.540269640 0.076898150 0.868578250 H81 H 0.518457840 0.074334060 1.042730540 H82 H 0.468296150 0.165029340 0.941450290 H83 H 1.287099990 -0.012856310 1.199548110 H84 H 1.169538070 -0.104645820 1.210609370 H85 H 1.179451250 -0.062860910 1.046259740 H86 H 1.082723470 0.433933830 1.201220130 H87 H 1.258334080 0.407039800 1.247383600 H88 H 1.187980190 0.435300060 1.072986110 #END data_NPL2016_0K_QNGHSU02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.4675 _cell_length_b 23.9339 _cell_length_c 6.3328 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.416626120 0.620398290 0.990182280 O2 O 0.201427080 0.587598210 1.033512530 O3 O 0.434581310 0.729785940 0.796342680 O4 O 0.433228510 0.696664890 0.603432140 O5 O 0.609450210 0.678049370 0.961719010 C1 C 0.291720660 0.601244240 0.910980350 C2 C 0.271214840 0.599935110 0.672154970 C3 C 0.410225990 0.598809460 0.546771630 C4 C 0.508173790 0.644334250 0.632304500 C5 C 0.539104190 0.633655010 0.865978010 C6 C 0.575124680 0.731764270 0.871557610 C7 C 0.679459260 0.745206540 0.691552740 C8 C 0.748732180 0.693413470 0.593727980 C9 C 0.647091560 0.648852850 0.504398610 C10 C 0.721767650 0.591943440 0.474304110 C11 C 0.618912170 0.546100300 0.402775500 C12 C 0.485934010 0.542271750 0.539136180 C13 C 0.165912870 0.554363320 0.610138180 C14 C 0.574391290 0.773458360 1.051170130 C15 C 0.845804570 0.596305000 0.319771350 H1 H 0.222924270 0.640549550 0.638316380 H2 H 0.384813880 0.610516870 0.383669940 H3 H 0.609312920 0.597803740 0.880572120 H4 H 0.763191500 0.771703650 0.755548240 H5 H 0.623095120 0.769743540 0.573260500 H6 H 0.815516060 0.674014570 0.714014410 H7 H 0.819109620 0.707255280 0.467536680 H8 H 0.611723640 0.662919800 0.348130320 H9 H 0.764926790 0.579467970 0.628289270 H10 H 0.673856160 0.505882190 0.403690160 H11 H 0.587759100 0.554183340 0.238672090 H12 H 0.513279050 0.528187850 0.698620940 H13 H 0.414796820 0.510749050 0.474326650 H14 H 0.204775870 0.512749450 0.650260850 H15 H 0.066592260 0.560502880 0.693631480 H16 H 0.145805260 0.555755530 0.440221370 H17 H 0.552175420 0.815315110 0.991578930 H18 H 0.493643110 0.761599520 1.165387220 H19 H 0.677303950 0.772864830 1.128457210 H20 H 0.928111270 0.624456760 0.376579070 H21 H 0.894065980 0.555326150 0.295220290 H22 H 0.809669780 0.611631330 0.166080150 #END data_NPL2016_0K_QOTGOV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 28.7199 _cell_length_b 6.6203 _cell_length_c 7.3348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.233689630 0.520144040 0.584034230 O2 O 0.305246560 0.413631820 0.575951420 N1 N 0.351645140 0.898208090 0.862549120 N2 N 0.337301010 1.213292270 0.991679270 N3 N 0.275336320 0.537331280 0.618571190 C1 C 0.321359650 1.047515800 0.901636560 C2 C 0.273576280 1.035176430 0.852601190 C3 C 0.258032020 0.868676050 0.759245550 C4 C 0.290099410 0.716381330 0.717773230 C5 C 0.336179080 0.737834840 0.772207520 C6 C 0.380209950 1.228650350 1.100952800 C7 C 0.382977390 1.061672380 1.247198500 C8 C 0.426958720 1.089486140 1.364216640 C9 C 0.470389100 1.081414830 1.241532460 C10 C 0.467886410 1.250299560 1.097833320 C11 C 0.465760190 1.456461430 1.194063300 C12 C 0.422271900 1.464549750 1.316316520 C13 C 0.378653740 1.435394800 1.197438890 C14 C 0.424088140 1.221517270 0.979687760 C15 C 0.424819790 1.295831440 1.460326850 H1 H 0.312404920 1.313869280 1.025894530 H2 H 0.249914970 1.156288020 0.888481920 H3 H 0.222051860 0.851262100 0.718864620 H4 H 0.361078960 0.619802390 0.741305340 H5 H 0.383364220 0.914461810 1.180297610 H6 H 0.351744270 1.068574490 1.332801950 H7 H 0.428571950 0.968630780 1.465761380 H8 H 0.472562480 0.934157470 1.174110950 H9 H 0.501866260 1.098596630 1.324379720 H10 H 0.498666410 1.243723240 1.010142670 H11 H 0.464639850 1.578365790 1.093184230 H12 H 0.497088400 1.479647740 1.276602620 H13 H 0.420267460 1.611512540 1.384136750 H14 H 0.376725980 1.555386540 1.094813690 H15 H 0.347229360 1.444749640 1.282141530 H16 H 0.425099280 1.077622980 0.907743880 H17 H 0.421607690 1.341265200 0.877154860 H18 H 0.455614040 1.317262050 1.546183700 H19 H 0.394339490 1.302755000 1.549924510 #END data_NPL2016_0K_QOTGOV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 7.5346 _cell_length_b 28.1565 _cell_length_c 6.6333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.620067450 0.736203740 0.900469640 O2 O 0.633134860 0.808817760 0.790322990 N1 N 0.912180380 0.852653090 1.279718300 N2 N 1.040272900 0.835694310 1.590784060 N3 N 0.665441420 0.777937540 0.915658580 C1 C 0.949867850 0.820774240 1.425094220 C2 C 0.897402730 0.772429200 1.409546300 C3 C 0.803327550 0.757945170 1.243439660 C4 C 0.764353380 0.791600430 1.094703710 C5 C 0.821674840 0.838151100 1.119326520 C6 C 1.146469270 0.879370670 1.611044660 C7 C 1.281175940 0.885086950 1.437741560 C8 C 1.394688040 0.929819700 1.471069590 C9 C 1.273815690 0.973808440 1.481600730 C10 C 1.140660960 0.968317910 1.655829370 C11 C 1.242229760 0.963445590 1.855849820 C12 C 1.363958440 0.919616190 1.845669230 C13 C 1.249235580 0.875155100 1.811102160 C14 C 1.496739500 0.925201630 1.671054010 C15 C 1.026475110 0.923736570 1.620923700 H1 H 1.071331070 0.809655570 1.689048350 H2 H 0.931540190 0.747506240 1.527804410 H3 H 0.760207260 0.721617080 1.223806930 H4 H 0.792581330 0.864276490 1.004107340 H5 H 1.209849750 0.887427820 1.295046780 H6 H 1.365863010 0.853475070 1.431527280 H7 H 1.488269660 0.933523510 1.345962160 H8 H 1.202318440 0.978136840 1.339063180 H9 H 1.354212600 1.005796440 1.503591140 H10 H 1.053963610 0.999459070 1.661791420 H11 H 1.321590160 0.995358650 1.883891310 H12 H 1.148944460 0.959959580 1.981631440 H13 H 1.435989390 0.915704070 1.987940460 H14 H 1.154801680 0.871003260 1.935542790 H15 H 1.333371350 0.843363760 1.807139380 H16 H 1.586686940 0.894659730 1.665401940 H17 H 1.578969250 0.956737720 1.695844630 H18 H 0.930813630 0.919189370 1.743669220 H19 H 0.951900900 0.926595730 1.480632630 #END data_NPL2016_0K_QOYJOD # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1885 _cell_length_b 6.0145 _cell_length_c 8.5945 _cell_angle_alpha 90.0 _cell_angle_beta 91.2569 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.639843680 0.783391870 0.243851500 N2 N 0.613971410 0.978886190 0.317569480 N3 N 0.851251900 0.905341860 0.315779120 N4 N 0.773344720 1.252821750 0.439436190 O1 O 0.841820480 0.561652910 0.182522540 O2 O 0.903289280 1.289560740 0.464694430 O3 O 0.671440340 1.368909020 0.475613660 C1 C 0.786668560 0.723564400 0.238322740 C2 C 0.742722540 1.046849060 0.357355480 H1 H 0.556802620 0.687371010 0.205148560 H2 H 0.958854910 0.931483870 0.331944850 #END data_NPL2016_0K_QOYJOD06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.1683 _cell_length_b 10.2765 _cell_length_c 18.4528 _cell_angle_alpha 105.8506 _cell_angle_beta 96.9266 _cell_angle_gamma 92.6046 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.291180960 0.927070580 0.894310960 N2 N 0.417180520 0.848820860 0.933617040 N3 N 0.713378610 0.929563830 0.881345480 N4 N 0.437205130 1.062881540 0.815790910 C1 C 0.684726620 0.845061290 0.928665560 C2 C 0.474327690 0.972809500 0.863833830 O1 O 0.845087390 0.785897750 0.957044960 O2 O 0.634182850 1.091514160 0.790232890 O3 O 0.221112580 1.101322040 0.804792960 H1 H 0.318826000 0.800951200 0.964128440 H2 H 0.881942290 0.952616610 0.863564910 N5 N 0.888692170 0.040056100 0.608548350 N6 N 0.975876140 -0.077020630 0.568003440 N7 N 1.323287660 0.053300510 0.622588720 N8 N 1.111904310 0.251447020 0.690353730 C3 C 1.248081410 -0.077104840 0.573493630 C4 C 1.101671360 0.114541020 0.640502490 O4 O 1.380394710 -0.164559170 0.544296990 O5 O 1.333558040 0.303500820 0.717604090 O6 O 0.907109720 0.301991300 0.701105950 H3 H 0.847558090 -0.153677220 0.535826910 H4 H 1.509225290 0.092354530 0.641823380 N9 N 0.755072850 0.538878820 0.606758610 N10 N 0.616378880 0.419129570 0.568585170 N11 N 0.334007780 0.549335970 0.620091950 N12 N 0.631912360 0.752532410 0.683861920 C5 C 0.348739800 0.417005140 0.573982230 C6 C 0.579671960 0.613510830 0.636556960 O7 O 0.179016240 0.326856810 0.546727750 O8 O 0.437375280 0.807732130 0.704964590 O9 O 0.856491320 0.801916710 0.698242310 H5 H 0.706950650 0.341234300 0.538998590 H6 H 0.169860140 0.588537670 0.637851010 N13 N 0.145301640 0.435710640 0.889487830 N14 N 0.045167310 0.356587920 0.929318210 N15 N -0.288152000 0.433745930 0.877800890 N16 N -0.054921870 0.568019010 0.810512320 C7 C -0.227298270 0.349929340 0.925104060 C8 C -0.059576420 0.479532070 0.859633480 O10 O -0.369396150 0.289176450 0.953922590 O11 O -0.269719520 0.603170950 0.790480050 O12 O 0.154354550 0.599798650 0.793851670 H7 H 0.165581020 0.310687880 0.959872470 H8 H -0.470096160 0.453512850 0.859733420 #END data_NPL2016_0K_QOYNOH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8359 _cell_length_b 13.9558 _cell_length_c 8.4911 _cell_angle_alpha 90.0 _cell_angle_beta 113.5141 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.651635390 0.115667650 0.192713760 O1 O 0.920568850 -0.188085670 0.098453390 O2 O 0.718226200 0.022588750 -0.342207800 N1 N 0.797491890 -0.047094630 0.140068460 N2 N 0.821210970 -0.086460280 -0.123828280 N3 N 0.696021330 0.062149590 -0.092009060 C1 C 0.719147300 0.039134870 0.078573630 C2 C 0.843042140 -0.103691930 0.040406160 C3 C 0.747400180 -0.003553940 -0.183253120 C4 C 0.959372510 -0.210108290 0.275215240 C5 C 0.766854480 -0.046040380 -0.444846370 C6 C 0.614035060 0.154571710 -0.166934680 H1 H 1.057523310 -0.158410900 0.360034610 H2 H 1.019401250 -0.281620790 0.295110130 H3 H 0.831918470 -0.208550820 0.297787700 H4 H 0.915919180 -0.060213870 -0.387514310 H5 H 0.726275170 -0.011948320 -0.569629620 H6 H 0.691208180 -0.112746010 -0.454494920 H7 H 0.620275070 0.161946880 -0.291627980 H8 H 0.691542990 0.211660510 -0.080735040 H9 H 0.470505810 0.157730080 -0.178594730 #END data_NPL2016_0K_QOYNOH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,-z 4 1/2+x,1/2-y,1/2-z _cell_length_a 15.4592 _cell_length_b 6.5184 _cell_length_c 8.5368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.554397660 0.249497080 0.632891950 O1 O 0.252704800 0.250054750 0.442256950 O2 O 0.464169300 0.249489150 0.076777220 N1 N 0.392375960 0.249951820 0.528073530 N2 N 0.355055220 0.249686940 0.256945590 N3 N 0.501384810 0.249730870 0.333776310 C1 C 0.478260080 0.249723840 0.495103790 C2 C 0.336926650 0.249893880 0.412472010 C3 C 0.437333490 0.249648660 0.224424100 C4 C 0.227302560 0.249749970 0.604621300 C5 C 0.398155270 0.250103350 -0.042997430 C6 C 0.593059140 0.249395520 0.288959730 H1 H 0.252807830 0.114612330 0.663952340 H2 H 0.156980280 0.247916740 0.602487380 H3 H 0.433722790 0.250034700 -0.152811500 H4 H 0.358018720 0.386711760 -0.032219240 H5 H 0.624126400 0.113686480 0.337714200 H6 H 0.597710810 0.250072070 0.162254150 H7 H 0.251478150 0.386625550 0.663487360 H8 H 0.357691460 0.114009060 -0.032455200 H9 H 0.624407840 0.384151620 0.338625550 #END data_NPL2016_0K_QQQAXG03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 8.1882 _cell_length_b 10.3102 _cell_length_c 21.3442 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 92.5017 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759475900 0.308002320 0.364382770 C2 C 0.745513760 0.197592640 0.326258760 C3 C 0.594367060 0.148869130 0.306340670 C4 C 0.451012090 0.210108020 0.323812190 C5 C 0.465264010 0.321752440 0.361658710 C6 C 0.617035970 0.369383810 0.381644210 C7 C 0.924324990 0.354945130 0.384383660 C8 C 1.072150440 0.497984550 0.452959400 C9 C 1.040538750 0.614881060 0.493456450 O1 O 1.050230470 0.304487490 0.370562490 O2 O 0.920303580 0.460113680 0.422391250 N1 N 0.300457950 0.165103700 0.302272670 H1 H 0.856132580 0.150781330 0.312938340 H2 H 0.585413770 0.062944450 0.276994950 H3 H 0.355885520 0.370626590 0.375024270 H4 H 0.626620730 0.455033370 0.410907370 H5 H 1.165807730 0.519075740 0.417538270 H6 H 1.111511310 0.415961740 0.480759040 H7 H 1.147072110 0.638543970 0.522815460 H8 H 1.014292890 0.699394080 0.464950930 H9 H 0.936402770 0.593899050 0.524382310 H10 H 0.290160790 0.077787720 0.281270140 H11 H 0.200072380 0.192104530 0.325188970 C10 C 0.730906570 0.050350200 0.141161000 C11 C 0.733698290 -0.056555640 0.181496150 C12 C 0.880027810 -0.101344890 0.203195590 C13 C 1.029358910 -0.039502090 0.185402690 C14 C 1.026313740 0.068824940 0.145458400 C15 C 0.879368250 0.112504850 0.123629730 C16 C 0.570737950 0.094109560 0.119792020 C17 C 0.435138110 0.237561760 0.052403930 C18 C 0.477736980 0.357272970 0.013622860 O3 O 0.439564510 0.047184710 0.136337670 O4 O 0.585783280 0.192706260 0.077923230 N2 N 1.175750290 -0.080109020 0.209121600 H12 H 0.618441090 -0.103732210 0.195167360 H13 H 0.880388550 -0.184638060 0.234249290 H14 H 1.140493980 0.118421370 0.131967650 H15 H 0.878285450 0.195602660 0.092720590 H16 H 0.352407060 0.258152190 0.090909070 H17 H 0.377199570 0.159674000 0.024357330 H18 H 0.366609080 0.396115430 -0.005945670 H19 H 0.538123560 0.432493670 0.042518280 H20 H 0.559330260 0.334550180 -0.024950160 H21 H 1.174076910 -0.168288100 0.229502090 H22 H 1.276853120 -0.058158800 0.183680360 C19 C 0.632891800 0.810755950 0.368616560 C20 C 0.621765460 0.706123510 0.326815330 C21 C 0.471726590 0.658497100 0.305172770 C22 C 0.326907100 0.715209470 0.324488670 C23 C 0.338309190 0.821014630 0.366049480 C24 C 0.488996880 0.867799620 0.387645560 C25 C 0.796859460 0.859124200 0.389058680 C26 C 0.944970450 1.006858110 0.455229350 C27 C 0.909544810 1.108699820 0.503906230 O5 O 0.924690960 0.821057350 0.369097440 O6 O 0.789778400 0.951669350 0.433932160 N3 N 0.177091060 0.671339700 0.301113150 H23 H 0.733626260 0.663284210 0.311778410 H24 H 0.464874090 0.577257030 0.272844010 H25 H 0.227696350 0.866361710 0.380942010 H26 H 0.496501110 0.949140090 0.419678040 H27 H 1.012073260 1.047816480 0.415101680 H28 H 1.016585600 0.929282310 0.474497190 H29 H 1.023990810 1.149737870 0.523338010 H30 H 0.841901650 1.187249310 0.483442660 H31 H 0.837215090 1.065906600 0.542266080 H32 H 0.169000540 0.581212530 0.282808650 H33 H 0.077342740 0.694804640 0.325574550 C28 C 0.844335330 0.549279180 0.142129680 C29 C 0.844645230 0.441346090 0.181934550 C30 C 0.989513940 0.389813050 0.200954300 C31 C 1.140592530 0.446240480 0.181202900 C32 C 1.140200540 0.555909820 0.141913450 C33 C 0.994403540 0.606041120 0.122741920 C34 C 0.685700550 0.601364140 0.124417920 C35 C 0.551028550 0.747156540 0.058102740 C36 C 0.594315400 0.841585320 0.005714080 O7 O 0.554584370 0.565327570 0.145978320 O8 O 0.701254060 0.693892920 0.079419140 N4 N 1.284855760 0.396878660 0.200575920 H34 H 0.728320440 0.398848830 0.197450960 H35 H 0.987718760 0.305535720 0.231414770 H36 H 1.255604780 0.601243520 0.126795050 H37 H 0.995515530 0.690166580 0.092427080 H38 H 0.491908110 0.794012810 0.097468050 H39 H 0.468870100 0.667534110 0.042212380 H40 H 0.482957100 0.876064660 -0.015680310 H41 H 0.667682260 0.925093160 0.022946010 H42 H 0.663827360 0.793766630 -0.030627660 H43 H 1.286934190 0.318309730 0.228267270 H44 H 1.391489150 0.432498160 0.183143190 #END data_NPL2016_0K_QQQAXG04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1894 _cell_length_b 5.3359 _cell_length_c 20.688 _cell_angle_alpha 90.0 _cell_angle_beta 90.3548 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.478432040 0.395345110 0.360158180 C2 C 0.333297790 0.518354790 0.376304620 C3 C 0.184048240 0.428682460 0.354725380 C4 C 0.175301070 0.211287950 0.316498700 C5 C 0.321094330 0.087150950 0.300718780 C6 C 0.469846530 0.178634000 0.322190180 C7 C 0.640671620 0.481984730 0.382514650 C8 C 0.782779700 0.767974860 0.450343540 C9 C 0.741947120 0.966961340 0.499869220 O1 O 0.769404420 0.386952750 0.367683170 O2 O 0.630437630 0.680146820 0.423212320 N1 N 0.026185460 0.126654530 0.292968540 H1 H 0.338796610 0.685178970 0.405937170 H2 H 0.072465260 0.526725360 0.367073540 H3 H 0.316207440 -0.081211810 0.271366790 H4 H 0.582486270 0.083738860 0.310136680 H5 H 0.859059100 0.840841810 0.411476570 H6 H 0.846966010 0.609010970 0.471959800 H7 H 0.686306970 1.130637400 0.476935980 H8 H 0.853334910 1.028124960 0.524627790 H9 H 0.657850810 0.893196910 0.535928780 H10 H -0.071682940 0.171552540 0.320006390 H11 H 0.024018570 -0.053288500 0.277990390 #END data_NPL2016_0K_QQQAXG05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.1784 _cell_length_b 5.1331 _cell_length_c 21.552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474718360 0.374328480 0.360852310 C2 C 0.466834150 0.155953590 0.322077090 C3 C 0.318315930 0.063545480 0.300755310 C4 C 0.171818700 0.189290010 0.317241280 C5 C 0.180047790 0.410675690 0.355543820 C6 C 0.329144120 0.500661200 0.377063130 C7 C 0.637174500 0.465636300 0.381522520 C8 C 0.780572550 0.762661440 0.445895350 C9 C 0.742486040 0.955796480 0.496981470 O1 O 0.766415420 0.376997900 0.363998560 O2 O 0.626885950 0.661163140 0.423593840 N1 N 0.023595780 0.104948890 0.293935220 H1 H 0.579921740 0.060399380 0.309257940 H2 H 0.314046010 -0.106631450 0.270947980 H3 H 0.068214060 0.511550590 0.368010010 H4 H 0.334127440 0.670578900 0.406686740 H5 H 0.845535270 0.853368770 0.407195320 H6 H 0.855351960 0.600775230 0.462478390 H7 H 0.669577690 1.117937840 0.479332700 H8 H 0.856079980 1.034423720 0.516054410 H9 H 0.674768900 0.861789750 0.534474610 H10 H 0.019698660 -0.074746350 0.275217990 H11 H -0.077390310 0.154925120 0.317905770 #END data_NPL2016_0K_QQQCIV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.9102 _cell_length_b 7.947 _cell_length_c 7.7354 _cell_angle_alpha 90.0 _cell_angle_beta 98.9638 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071906320 0.461532800 0.248351770 C2 C 0.293344420 0.355655700 0.372533400 N1 N 0.468473060 0.271915100 0.470777440 H1 H -0.122175380 0.384952140 0.167160770 H2 H 0.226142390 0.527225180 0.163364260 H3 H -0.060550960 0.554756690 0.317830760 #END data_NPL2016_0K_QQQCIV08 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 5.8913 _cell_length_b 5.2315 _cell_length_c 7.7297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9992 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.000000020 0.446915010 0.906212650 C1 C 0.000000570 0.277960290 1.001764430 C2 C 0.000001830 0.064370030 1.122516140 H1 H 0.150604150 0.071829530 1.204649800 H2 H -0.000001800 -0.116480640 1.052053870 H3 H -0.150607850 0.071829670 1.204645660 #END data_NPL2016_0K_QQQFDJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.7908 _cell_length_b 9.3942 _cell_length_c 29.5656 _cell_angle_alpha 90.0 _cell_angle_beta 92.6112 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.232773920 0.338849540 0.520119960 O2 O -0.098216950 0.499474430 0.554807760 C1 C 0.362676770 0.511763630 0.640456060 C2 C 0.508442700 0.568379950 0.679568080 C3 C 0.574278600 0.482481860 0.718623610 C4 C 0.491379540 0.341176970 0.717352680 C5 C 0.014292680 -0.078198610 0.636129990 C6 C -0.132152330 -0.140288690 0.598022570 C7 C -0.195474150 -0.057690410 0.558196870 C8 C -0.110407840 0.083582140 0.557317070 C9 C 0.129942780 0.299401350 0.597637260 C10 C 0.253405800 0.133202910 0.675743070 C11 C 0.273062770 0.364107010 0.637473410 C12 C 0.339379260 0.277485660 0.677200560 C13 C 0.105956330 0.069182180 0.636764580 C14 C 0.044725910 0.153230960 0.596357180 C15 C 0.069001610 0.390214080 0.556510050 H1 H 0.173599760 0.400539580 0.494630930 H2 H 0.308854540 0.579489300 0.611435130 H3 H 0.573522320 0.680676500 0.680967490 H4 H 0.689640840 0.529875130 0.749265820 H5 H 0.539551220 0.274239990 0.746871530 H6 H 0.063089130 -0.139594220 0.666839950 H7 H -0.201372670 -0.252199410 0.597899550 H8 H -0.313092350 -0.107749550 0.528119620 H9 H -0.158465490 0.143765760 0.526529610 H10 H 0.301848660 0.068889890 0.705881160 #END data_NPL2016_0K_QQQFDJ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 3.7849 _cell_length_b 9.3868 _cell_length_c 15.2071 _cell_angle_alpha 102.0405 _cell_angle_beta 92.438 _cell_angle_gamma 87.7986 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852648300 0.046058350 0.384114990 C2 C 0.764213800 -0.094681860 0.381091460 C3 C 0.794881680 -0.202729150 0.300774920 C4 C 0.912595430 -0.165981850 0.225156730 C5 C 1.005955330 -0.020100720 0.225166390 C6 C 1.325986370 0.197553210 0.065805940 C7 C 1.406582870 0.337345490 0.064133850 C8 C 1.372368370 0.448408170 0.142901640 C9 C 1.260191640 0.417675180 0.220951570 C10 C 1.173897930 0.272678140 0.225976730 C11 C 1.065651890 0.234068000 0.305400550 C12 C 0.978062720 0.089746040 0.306656940 C13 C 1.122507280 0.018022200 0.147683820 C14 C 1.207633250 0.160522250 0.145827220 C15 C 1.030387610 0.351768800 0.387802850 O1 O 1.215912200 0.320191020 0.459881450 O2 O 0.864903920 0.465234450 0.391895100 H1 H 0.830112280 0.125766340 0.446212300 H2 H 0.669352580 -0.124647930 0.440801810 H3 H 0.723859590 -0.313707210 0.300039700 H4 H 0.936273310 -0.246936070 0.163221330 H5 H 1.350132610 0.111568520 0.006271990 H6 H 1.496035800 0.364461340 0.003056850 H7 H 1.435305790 0.559293300 0.140817630 H8 H 1.230384830 0.504208710 0.279560350 H9 H 1.145953790 -0.065588110 0.086874340 H10 H 1.175650450 0.399344230 0.510919900 #END data_NPL2016_0K_RAFFIO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.5582 _cell_length_b 7.9598 _cell_length_c 20.773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.617992690 0.665932760 0.087191050 C1 C 0.637056470 0.778631410 0.137257580 C2 C 0.828030850 0.780454700 0.180738970 C3 C 0.450716390 0.895328270 0.142496250 C4 C 0.794051530 0.544066840 0.080159090 C5 C 0.830695240 0.900572920 0.229590290 C6 C 0.646057150 1.017550910 0.235321810 C7 C 0.940981120 0.266211310 0.102090300 C8 C 0.989363190 0.575163960 0.040068620 C9 C 0.768222700 0.390561520 0.111377110 C10 C 1.137673840 0.295699540 0.062054090 C11 C 1.161202990 0.450046550 0.031038200 C12 C 0.456076920 1.014093510 0.191441000 H1 H 0.972241290 0.689922460 0.176545920 H2 H 0.613647450 0.370256810 0.142142000 H3 H 1.271526240 0.198558710 0.054854670 H4 H 0.305066130 0.890490350 0.107933090 H5 H 0.921544140 0.146117580 0.126108080 H6 H 1.313441350 0.473261000 -0.000316570 H7 H 0.649675950 1.110363600 0.273438880 H8 H 0.979404170 0.901872050 0.263346910 H9 H 1.003622730 0.695927670 0.016370310 H10 H 0.310963720 1.104495900 0.195330010 #END data_NPL2016_0K_RAFFIO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.888 _cell_length_b 8.341 _cell_length_c 12.3514 _cell_angle_alpha 90.0 _cell_angle_beta 112.726 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.039956220 0.053663370 0.844110380 C1 C 0.047655030 -0.111284760 0.845895910 C2 C 0.000591020 -0.206017240 0.745113810 C3 C 0.070663760 -0.443867870 0.866802280 C4 C -0.012647210 0.131516810 0.736667970 C5 C 0.106138390 -0.181677760 0.956933780 C6 C 0.082803010 0.168648740 0.682002310 C7 C -0.159323770 0.176480540 0.687414250 C8 C 0.030119560 0.252430280 0.576314100 C9 C 0.012546350 -0.372265020 0.756629830 C10 C -0.116687800 0.298239510 0.525951800 C11 C 0.117335190 -0.347435090 0.966860770 C12 C -0.211020950 0.260452470 0.581746570 H1 H -0.044887900 -0.151166060 0.659180180 H2 H 0.079578550 -0.573117840 0.874857380 H3 H 0.141690600 -0.104656980 1.033430050 H4 H 0.196520430 0.132235650 0.722823900 H5 H -0.230478020 0.145920030 0.732485180 H6 H 0.103970070 0.282156850 0.533417190 H7 H -0.024266590 -0.445777870 0.678171310 H8 H -0.157228120 0.363686120 0.443811920 H9 H 0.162835860 -0.401599650 1.053282920 H10 H -0.325124790 0.296347380 0.543083720 #END data_NPL2016_0K_RAPTEI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.7503 _cell_length_b 17.2878 _cell_length_c 8.9654 _cell_angle_alpha 90.0 _cell_angle_beta 101.7635 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.212312900 0.554905390 0.614329270 O2 O 0.696422200 0.798393110 1.261933770 O3 O 0.685653960 0.654314420 1.347167200 N1 N 0.184917420 0.421657470 0.624831300 N2 N 0.231521040 0.361505350 0.725056000 N3 N 0.407886460 0.519402950 0.899661780 C1 C 0.037116890 0.457321370 0.405521830 C2 C -0.076327550 0.451908620 0.322753260 C3 C -0.156833770 0.403956670 0.371503030 C4 C -0.123554790 0.361912140 0.505813760 C5 C -0.010915070 0.367748970 0.591248120 C6 C 0.069872780 0.414860150 0.540021670 C7 C 0.240744080 0.492288140 0.672814110 C8 C 0.250071460 0.289238960 0.647631870 C9 C 0.323838570 0.393464020 0.828185350 C10 C 0.400738430 0.345141970 0.943981800 C11 C 0.331845060 0.471237410 0.804739000 C12 C 0.421957350 0.589916140 0.861051120 C13 C 0.493135870 0.644118400 0.964791020 C14 C 0.555308320 0.620178090 1.108533580 C15 C 0.623003830 0.671783940 1.206362220 C16 C 0.689716830 0.575602090 1.392960830 C17 C 0.629134450 0.749916040 1.161199790 C18 C 0.567851580 0.773476980 1.019340440 C19 C 0.500439440 0.721055040 0.921037760 H1 H 0.692434940 0.849031030 1.216395270 H2 H 0.099845660 0.494748930 0.369148160 H3 H -0.101668670 0.485202290 0.218860460 H4 H -0.244812670 0.399624140 0.305695330 H5 H -0.185777180 0.325036760 0.545626270 H6 H 0.014978210 0.336778070 0.697675130 H7 H 0.315613190 0.296385270 0.577478490 H8 H 0.168219220 0.271095890 0.575928890 H9 H 0.278033150 0.244981410 0.733712460 H10 H 0.350352360 0.312583720 1.012772300 H11 H 0.460491170 0.383533070 1.018280010 H12 H 0.451805700 0.303958820 0.892041150 H13 H 0.376755410 0.613285560 0.751935470 H14 H 0.547431630 0.560352200 1.139712410 H15 H 0.605014790 0.555819440 1.411242170 H16 H 0.752474580 0.573115410 1.500495460 H17 H 0.718537230 0.538087520 1.309453690 H18 H 0.573231580 0.833496280 0.985677950 H19 H 0.453126950 0.740132350 0.810560590 #END data_NPL2016_0K_RAPTEI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 6.5911 _cell_length_b 14.6595 _cell_length_c 18.4903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220337710 1.004740370 0.717191870 C2 C 0.128411750 0.923820800 0.696999670 C3 C 0.218440500 0.839111780 0.713011560 C4 C 0.403784840 0.837319920 0.749318390 C5 C 0.498040240 0.918559020 0.769331240 C6 C 0.408763010 1.002118180 0.753923740 C7 C 0.125107950 0.753621130 0.690204110 C8 C -0.098555250 0.671674190 0.618343120 C9 C -0.265901860 0.665932800 0.574562660 C10 C -0.006528220 0.580798250 0.622021590 C11 C -0.060004320 0.447361980 0.465327930 C12 C -0.062636130 0.447854840 0.540835680 C13 C 0.015711530 0.374271350 0.579652220 C14 C 0.094705780 0.299785380 0.542540700 C15 C 0.093828600 0.297840580 0.467208680 C16 C 0.015999960 0.371743020 0.428827760 C17 C -0.482975580 0.535668440 0.538004250 C18 C -0.413767600 0.739602340 0.557993900 C19 C -0.039090440 1.095919600 0.665048510 N1 N -0.136665670 0.524451180 0.579869890 N2 N -0.284980190 0.579254820 0.546255450 N3 N -0.032287180 0.752156860 0.648995390 O1 O 0.147245060 0.553597320 0.651529500 O2 O 0.145356540 1.089609850 0.704283850 O3 O 0.493819330 1.083653590 0.771909880 H1 H -0.014099980 0.923142690 0.668162290 H2 H 0.475044610 0.772554290 0.761681770 H3 H 0.643063830 0.917237720 0.797194540 H4 H 0.204599030 0.691161550 0.705294000 H5 H -0.116928490 0.506023940 0.436125670 H6 H 0.016127900 0.376788840 0.638068950 H7 H 0.156386200 0.242824190 0.572736350 H8 H 0.154098600 0.239307240 0.438600520 H9 H 0.016719060 0.371183680 0.370212810 H10 H -0.538720900 0.509567520 0.589853840 H11 H -0.469707390 0.478910440 0.500231300 H12 H -0.588881410 0.585248540 0.515843720 H13 H -0.356346830 0.802775830 0.581247270 H14 H -0.562747930 0.725705180 0.581746290 H15 H -0.433813610 0.748196520 0.499683350 H16 H -0.023477980 1.067116500 0.610647910 H17 H -0.072471770 1.168461260 0.661046350 H18 H -0.163380600 1.061389210 0.693308470 H19 H 0.616955100 1.071388110 0.798200510 #END data_NPL2016_0K_REKBUE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.756 _cell_length_b 8.4358 _cell_length_c 10.2245 _cell_angle_alpha 90.0 _cell_angle_beta 101.7571 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.742813340 0.119526670 0.434131560 O2 O 0.196240900 0.162750200 0.008378500 O3 O 0.065226610 0.217779880 0.203182960 O4 O 0.264307570 -0.119888730 0.565973010 O5 O 0.797600480 -0.163814390 0.990482520 O6 O 0.933557110 -0.217935020 0.796652330 N1 N 0.380987870 -0.040980040 0.326447840 N2 N 0.622837810 0.042592110 0.673327940 C1 C 0.544940660 0.027688600 0.434710810 C2 C 0.400586930 0.003271820 0.192933520 C3 C 0.202059250 0.140680980 0.139764260 C4 C 0.460745070 -0.027139290 0.565124420 C5 C 0.597098010 -0.003642530 0.805782930 C6 C 0.794948720 -0.141134540 0.859437840 H1 H 0.211005370 -0.104874780 0.342047620 H2 H 0.060502530 0.247067300 -0.022193100 H3 H 0.350759670 -0.097248810 0.125000030 H4 H 0.620781770 0.040273160 0.193038260 H5 H 0.791038150 0.109744740 0.660621270 H6 H 0.932429840 -0.248427680 1.021427760 H7 H 0.643379750 0.096047710 0.874811060 H8 H 0.376306220 -0.041432730 0.803077910 #END data_NPL2016_0K_REKBUE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.4773 _cell_length_b 4.8993 _cell_length_c 10.9538 _cell_angle_alpha 93.4655 _cell_angle_beta 93.1822 _cell_angle_gamma 114.2313 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.879603780 0.709723750 0.086780960 O2 O 0.701281850 0.255461550 0.437962550 O3 O 0.425402110 0.495540220 0.347839960 O4 O 0.127205700 0.294942520 -0.088081610 O5 O 0.294976690 0.738309330 -0.438073450 O6 O 0.575881790 0.504442110 -0.346597710 N1 N 0.473039240 0.253107720 0.114919990 N2 N 0.530339760 0.754150670 -0.114740230 C1 C 0.610708660 0.504600930 0.057249670 C2 C 0.630882200 0.195867950 0.221991780 C3 C 0.570171170 0.337441190 0.340455680 C4 C 0.394934710 0.501073820 -0.057723690 C5 C 0.359272560 0.796812820 -0.222015500 C6 C 0.426278990 0.658483840 -0.339972700 H1 H 0.242705260 0.104795510 0.084583120 H2 H 0.660221130 0.344359520 0.512895390 H3 H 0.546590400 -0.045490400 0.227675650 H4 H 0.896530020 0.290546100 0.215611620 H5 H 0.340393800 0.651960830 -0.512734850 H6 H 0.427688140 1.035609920 -0.229588080 H7 H 0.094666560 0.689171010 -0.213931000 H8 H 0.758476940 0.909371870 -0.086264530 #END data_NPL2016_0K_RUNGEN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.7309 _cell_length_b 10.5739 _cell_length_c 15.6137 _cell_angle_alpha 90.0 _cell_angle_beta 101.6587 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.355959590 0.601233990 0.151045350 O1 O 0.621087540 1.043565210 0.230582820 O2 O 0.497123690 0.822624180 0.203206820 O3 O 0.299903930 0.440017990 -0.015896010 C1 C 0.327352100 1.113252730 0.031831020 C2 C 0.448443090 1.133600990 0.103370500 C3 C 0.504775100 1.033844290 0.158934030 C4 C 0.439726320 0.910632820 0.142978370 C5 C 0.352079510 0.642641700 0.061208350 C6 C 0.270347090 0.552118150 -0.012266490 C7 C 0.159277180 0.627855800 -0.073477160 C8 C 0.082989920 0.857407440 -0.088991500 C9 C 0.139379530 0.973022720 -0.061710520 C10 C 0.264347980 0.992692980 0.013619870 C11 C 0.324142000 0.889514860 0.068365230 C12 C 0.246135400 0.761594350 0.049748260 C13 C 0.154493030 0.747996660 -0.043536230 C14 C 0.135794110 0.736325630 0.117035360 C15 C 0.193228810 0.611189680 0.162443700 C16 C 0.678906240 1.165907220 0.257058740 C17 C 0.432050670 0.480405150 0.178185280 H1 H 0.282322820 1.191458620 -0.010732180 H2 H 0.498072260 1.227113490 0.115523110 H3 H 0.470438570 0.662333120 0.051719780 H4 H 0.096976330 0.592264360 -0.135814220 H5 H -0.005786960 0.846150170 -0.147954870 H6 H 0.093314110 1.056470190 -0.098567540 H7 H 0.148593600 0.813614690 0.164080330 H8 H 0.013462490 0.731876520 0.084035250 H9 H 0.190389180 0.611296120 0.232035750 H10 H 0.123531550 0.530540220 0.131836900 H11 H 0.753953530 1.153649130 0.321222060 H12 H 0.583697300 1.230800850 0.262791680 H13 H 0.746668220 1.205616490 0.211570600 H14 H 0.443682620 0.470646390 0.248868940 H15 H 0.548956830 0.480437610 0.163352560 H16 H 0.367565220 0.399768120 0.144863210 H17 H 0.448862360 0.737378500 0.189192840 #END data_NPL2016_0K_RUNGEN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 15.4644 _cell_length_b 10.4693 _cell_length_c 17.3765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.737612710 0.523420000 0.459541590 O2 O 0.726682660 0.373604900 0.576010760 O3 O 0.639317030 -0.064013280 0.718313320 N1 N 0.696758330 0.208949960 0.688996290 C1 C 0.522298830 0.388102790 0.422007430 C2 C 0.595316800 0.463767680 0.412061430 C3 C 0.663206580 0.455569510 0.464265760 C4 C 0.658707600 0.370221930 0.527964960 C5 C 0.573475280 0.207604880 0.606680770 C6 C 0.502265990 0.108251460 0.597376970 C7 C 0.432094780 0.131418260 0.545625820 C8 C 0.440872900 0.222716880 0.490982180 C9 C 0.517029790 0.301865560 0.483024720 C10 C 0.586090890 0.291974090 0.536558780 C11 C 0.554778700 0.293428810 0.680194150 C12 C 0.628422170 0.264617650 0.737316690 C13 C 0.650451820 0.125414580 0.635327330 C14 C 0.605866030 0.006653130 0.671317970 C15 C 0.518984790 0.001498250 0.639298790 C16 C 0.742497730 0.623557310 0.404670720 C17 C 0.769739420 0.153042920 0.730735450 H1 H 0.469259320 0.394766770 0.381448420 H2 H 0.598535770 0.529352410 0.364118130 H3 H 0.376177600 0.069051690 0.546675110 H4 H 0.389982740 0.236369660 0.448766600 H5 H 0.554981950 0.393664190 0.663353050 H6 H 0.491605150 0.271692450 0.704554980 H7 H 0.652498590 0.350233480 0.766099790 H8 H 0.607696160 0.196508790 0.781700380 H9 H 0.693165850 0.095122560 0.588647730 H10 H 0.476084650 -0.079169390 0.646873660 H11 H 0.808012940 0.660891530 0.408768910 H12 H 0.695493140 0.698985910 0.417255230 H13 H 0.732205430 0.588450920 0.345981390 H14 H 0.749305010 0.079849900 0.771724150 H15 H 0.803858340 0.229337710 0.761052400 H16 H 0.814216870 0.109845640 0.689498410 H17 H 0.719457400 0.315031480 0.621410030 #END data_NPL2016_0K_RUVZOY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.209 _cell_length_b 8.772 _cell_length_c 10.6492 _cell_angle_alpha 93.115 _cell_angle_beta 112.9639 _cell_angle_gamma 93.1984 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.587347050 0.412095850 0.357952070 S2 S 0.505342330 0.410340360 0.146778660 Cl1 Cl 0.804872820 0.098049210 0.603024660 Cl2 Cl 0.071953240 0.201507330 -0.065575290 C1 C 0.481633960 0.228885960 0.382150620 C2 C 0.551376900 0.089440710 0.341098700 C3 C 0.694182100 0.019081970 0.432438030 C4 C 0.755589210 -0.111910990 0.392839680 C5 C 0.673077610 -0.176113420 0.258531660 C6 C 0.529854620 -0.109393530 0.165524270 C7 C 0.469622470 0.021162310 0.207101750 C8 C 0.291257700 0.501292240 0.093114160 C9 C 0.163237790 0.427440810 0.144278840 C10 C 0.062001080 0.289199760 0.083765660 C11 C -0.047207390 0.216486100 0.138240380 C12 C -0.056627100 0.282004550 0.257008450 C13 C 0.041256220 0.419986850 0.318952530 C14 C 0.149381250 0.491323970 0.262623970 H1 H 0.509686370 0.239091480 0.491170940 H2 H 0.339235700 0.228510850 0.325320640 H3 H 0.866657000 -0.162448680 0.466741870 H4 H 0.720818760 -0.278188780 0.227373870 H5 H 0.464447190 -0.159144730 0.060956000 H6 H 0.357606520 0.072420990 0.135061250 H7 H 0.320985350 0.622058670 0.129438180 H8 H 0.242290240 0.490604350 -0.018268820 H9 H -0.123227740 0.109817400 0.088138530 H10 H -0.140996930 0.225206950 0.300129850 H11 H 0.033991560 0.471769890 0.411095280 H12 H 0.227234810 0.597778270 0.311486090 #END data_NPL2016_0K_RUVZOY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.4868 _cell_length_b 9.1421 _cell_length_c 15.2885 _cell_angle_alpha 90.0 _cell_angle_beta 105.1017 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.743352710 0.612313420 0.139893740 Cl2 Cl 0.021083420 0.679019040 0.084701550 S1 S 0.484530410 0.878934380 0.160196770 S2 S 0.330076280 0.832795540 0.218055720 C1 C 0.594947850 0.517823840 0.134136720 C2 C 0.603221500 0.374453590 0.165131580 C3 C 0.487767620 0.297198730 0.162088990 C4 C 0.365541780 0.363615710 0.127904990 C5 C 0.359195700 0.507033520 0.096874920 C6 C 0.473479000 0.587603170 0.099438600 C7 C 0.462410240 0.742361990 0.067131840 C8 C 0.086923030 0.795117470 0.015561800 C9 C 0.063960110 0.759731470 -0.075578440 C10 C 0.114521780 0.849370200 -0.132119460 C11 C 0.185792590 0.974189090 -0.097334240 C12 C 0.207470690 1.008019950 -0.005935360 C13 C 0.159164440 0.919270430 0.052772710 C14 C 0.195554760 0.952025190 0.151956140 H1 H 0.699130230 0.324517120 0.191298860 H2 H 0.494017610 0.185447880 0.186428000 H3 H 0.275272510 0.304263960 0.125414340 H4 H 0.264272070 0.558894330 0.070519690 H5 H 0.367481800 0.762172190 0.019146710 H6 H 0.540735640 0.771472050 0.035363530 H7 H 0.007227620 0.663027640 -0.101620680 H8 H 0.097318580 0.821571750 -0.203118890 H9 H 0.224978540 1.044637720 -0.141033040 H10 H 0.264643220 1.103818640 0.021656090 H11 H 0.114325500 0.931200540 0.182655300 H12 H 0.226927090 1.065270560 0.164492430 #END data_NPL2016_0K_SAFPIY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.6351 _cell_length_b 20.5727 _cell_length_c 8.7188 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.832111100 0.478115310 0.150245530 S2 S 0.169020560 0.521866540 -0.155356940 O1 O 0.656215650 0.595356040 0.134872940 O2 O 0.346174250 0.404930190 -0.142336120 C1 C 0.583652050 0.552139330 0.071620550 C2 C 0.649196180 0.484410640 0.062252010 C3 C 0.570267070 0.436643750 -0.008961170 C4 C 0.870784820 0.393115810 0.126178320 C5 C 0.971398460 0.372723960 0.010613440 C6 C 1.005633130 0.306896150 -0.005058080 C7 C 0.939618930 0.261664020 0.094125470 C8 C 0.839582000 0.282207650 0.209850440 C9 C 0.805524190 0.347915970 0.226708020 C10 C 0.418272890 0.448049620 -0.078183610 C11 C 0.352272750 0.515679180 -0.068023840 C12 C 0.431461140 0.563500670 0.002730380 C13 C 0.128205380 0.606468290 -0.127237290 C14 C 0.028561580 0.625440100 -0.009522510 C15 C -0.007283700 0.690953560 0.009500680 C16 C 0.056130160 0.737289180 -0.088512180 C17 C 0.155161390 0.718166290 -0.206413470 C18 C 0.190841820 0.652775480 -0.226592750 H1 H 0.613680930 0.387491560 -0.018616150 H2 H 1.021632830 0.408222450 -0.066405300 H3 H 1.083686580 0.291049820 -0.094893170 H4 H 0.966219510 0.210471260 0.081539190 H5 H 0.788532400 0.247103320 0.287483900 H6 H 0.728547640 0.364354650 0.316767760 H7 H 0.388014910 0.612644220 0.012467000 H8 H -0.019654670 0.589087330 0.066536960 H9 H -0.084567330 0.705697500 0.101018340 H10 H 0.028270920 0.788236820 -0.073317960 H11 H 0.204176780 0.754129910 -0.283136490 H12 H 0.267077190 0.637436420 -0.318335550 #END data_NPL2016_0K_SAFPIY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.4949 _cell_length_b 8.9333 _cell_length_c 11.3881 _cell_angle_alpha 90.0 _cell_angle_beta 103.6709 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.698858710 0.165928400 0.436833920 O2 O 1.310197990 -0.158259270 0.565956440 C1 C 0.838223320 0.091104070 0.467418620 C2 C 0.991585150 0.108273450 0.403575640 C3 C 0.863587740 -0.017690400 0.566104300 C4 C 1.134741890 0.217991150 0.220893440 C5 C 1.277597220 0.321936900 0.245678540 C6 C 1.424959020 0.306434620 0.191558150 C7 C 1.429649130 0.187595210 0.113252660 C8 C 1.286430100 0.084103130 0.088424420 C9 C 1.138344420 0.099369380 0.141594070 C10 C 1.171120670 -0.083034700 0.535644930 C11 C 1.018078340 -0.099795850 0.599811920 C12 C 1.145824770 0.025826880 0.437032580 C13 C 0.867959020 -0.218751060 0.775992530 C14 C 0.725619330 -0.322211190 0.742254580 C15 C 0.572898820 -0.312481550 0.791725300 C16 C 0.562391430 -0.199954960 0.874432320 C17 C 0.705089550 -0.097048630 0.908268100 C18 C 0.858425230 -0.106485620 0.859623610 S1 S 0.941212840 0.241383000 0.286323980 S2 S 1.067607390 -0.234558370 0.715801740 H1 H 0.750478900 -0.026808430 0.609666750 H2 H 1.273143330 0.413557640 0.307167890 H3 H 1.536001660 0.387121820 0.210835030 H4 H 1.544567360 0.175613330 0.071431720 H5 H 1.289606400 -0.008184940 0.027212830 H6 H 1.026026550 0.019957920 0.122452420 H7 H 1.258666610 0.034576080 0.393190780 H8 H 0.734721670 -0.408980800 0.677536540 H9 H 0.462268210 -0.392761420 0.765472270 H10 H 0.443323710 -0.192494620 0.912662240 H11 H 0.697376410 -0.009688840 0.972888840 H12 H 0.970290520 -0.027391830 0.885706500 #END data_NPL2016_0K_SAJMOH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.7132 _cell_length_b 18.7394 _cell_length_c 7.8449 _cell_angle_alpha 90.0 _cell_angle_beta 92.8067 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417034090 0.979270840 0.944796080 C2 C 0.443654540 0.989517100 0.758912490 C3 C 0.082115030 0.897216770 0.668085390 C4 C -0.059694210 0.865230100 0.527201740 C5 C -0.266198880 0.813846260 0.550437260 C6 C -0.333491080 0.794124630 0.715072720 C7 C -0.193661340 0.826157350 0.854941990 C8 C 0.015013690 0.877894170 0.832909830 C9 C 0.584059450 1.020625490 1.055237900 C10 C 0.556738260 1.010538830 1.241117620 C11 C 0.919750210 1.102498050 1.331922570 C12 C 1.060780250 1.134698790 1.472788850 C13 C 1.266255140 1.186341570 1.449530710 C14 C 1.333190600 1.206139610 1.284884930 C15 C 1.193819020 1.173978390 1.145033690 C16 C 0.986164360 1.121982530 1.167084650 N1 N 0.289028000 0.948673530 0.642862880 N2 N 0.713794530 1.050806170 1.357197700 O1 O 0.606146690 1.034316110 0.704716210 O2 O 0.392449770 0.966164930 1.295303740 S1 S 0.177450200 0.914396810 1.022412460 S2 S 0.823502880 1.085522030 0.977593850 H1 H 0.327247710 0.960809270 0.520585580 H2 H -0.005870990 0.880990560 0.399693350 H3 H -0.374406530 0.789344360 0.440414120 H4 H -0.494461010 0.754103410 0.734473610 H5 H -0.245566640 0.811278250 0.983303240 H6 H 0.675216240 1.038762270 1.479474350 H7 H 1.007253660 1.118873680 1.600305780 H8 H 1.373906610 1.210994710 1.559541740 H9 H 1.493391460 1.246355670 1.265459590 H10 H 1.245178700 1.188986470 1.016662750 #END data_NPL2016_0K_SAJMOH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.7648 _cell_length_b 7.839 _cell_length_c 9.2589 _cell_angle_alpha 93.9592 _cell_angle_beta 94.3136 _cell_angle_gamma 91.441 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421325770 0.449688490 0.041140380 C2 C 0.441904990 0.261409800 0.019744550 C3 C 0.109951800 0.192392740 0.206573850 C4 C -0.020137010 0.059321740 0.272341820 C5 C -0.208988690 0.094883010 0.376583420 C6 C -0.269873240 0.264131280 0.415881160 C7 C -0.140967350 0.396229830 0.350405130 C8 C 0.049920930 0.361783050 0.245443440 C9 C 0.577786480 0.550365110 -0.041514350 C10 C 0.556778210 0.738632220 -0.020326920 C11 C 0.891519860 0.807655480 -0.205884830 C12 C 1.021514200 0.940687830 -0.271745600 C13 C 1.209950490 0.905063330 -0.376180250 C14 C 1.270248480 0.735781770 -0.415710930 C15 C 1.141007430 0.603707680 -0.350355380 C16 C 0.950569900 0.638220970 -0.245182620 N1 N 0.299191910 0.154831840 0.102197730 N2 N 0.702623100 0.845288150 -0.101359860 O1 O 0.589267830 0.196758020 -0.071015800 O2 O 0.407215200 0.803246660 0.069415220 S1 S 0.201793290 0.542473930 0.171688430 S2 S 0.797283910 0.457541980 -0.172058300 H1 H 0.028542180 -0.071874980 0.240915660 H2 H -0.308407820 -0.009167360 0.426880910 H3 H -0.417149340 0.293132470 0.497039610 H4 H -0.187469650 0.528108250 0.380312580 H5 H 0.332386960 0.029746020 0.077435520 H6 H 0.973240340 1.071908310 -0.240160800 H7 H 1.309424650 1.009087240 -0.426485370 H8 H 1.417187110 0.706729710 -0.497027480 H9 H 1.186767690 0.471794760 -0.380584240 H10 H 0.669200090 0.970366960 -0.076702830 #END data_NPL2016_0K_SALMID04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2+x,1/2+y,1/2+z 4 1/2-x,+y,-z 5 -x,-y,-z 6 +x,1/2-y,1/2+z 7 1/2-x,1/2-y,1/2-z 8 1/2+x,-y,+z _cell_length_a 13.0012 _cell_length_b 4.7736 _cell_length_c 21.3965 _cell_angle_alpha 90.0 _cell_angle_beta 88.6644 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.055289040 0.244510550 1.053529260 O1 O -0.111617140 0.335847410 1.037822720 O2 O -0.255996280 0.055366040 1.090929340 C1 C -0.182112090 -0.077891750 1.121689970 C2 C -0.075900100 -0.021889270 1.111541590 C3 C -0.004214270 -0.171157120 1.146668350 C4 C -0.034709810 -0.372610900 1.189677790 C5 C -0.139751680 -0.428369930 1.198617370 C6 C -0.212346430 -0.283409430 1.165286260 C7 C -0.046180230 0.195710860 1.065168080 H1 H 0.077264780 -0.127226590 1.141044320 H2 H 0.021966120 -0.484683750 1.216245430 H3 H -0.164666520 -0.585860560 1.232184450 H4 H -0.293910500 -0.322626490 1.171817160 H5 H 0.074295480 0.390625250 1.021350620 H6 H 0.111064140 0.119893220 1.069443060 H7 H -0.219861030 0.196216110 1.064343520 #END data_NPL2016_0K_SALMID07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.0277 _cell_length_b 5.5116 _cell_length_c 28.8933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.467618830 0.298053290 0.302105540 O1 O 0.206346630 0.645708730 0.284280070 O2 O -0.105966230 0.895327550 0.344362590 C1 C -0.012053750 0.727940370 0.375187750 C2 C 0.177748830 0.520791620 0.362990990 C3 C 0.259387340 0.353314270 0.397840460 C4 C 0.160185480 0.386170040 0.443224190 C5 C -0.026145970 0.591878560 0.454773840 C6 C -0.111247220 0.760055580 0.421353590 C7 C 0.283036920 0.493902520 0.314087100 H1 H 0.402654850 0.192588510 0.389571160 H2 H 0.225983120 0.254337550 0.469438460 H3 H -0.105192840 0.619855420 0.490238130 H4 H -0.255927780 0.919877040 0.429589370 H5 H 0.545486920 0.280161310 0.269187890 H6 H 0.544897530 0.174859210 0.325295530 H7 H -0.008498470 0.845084310 0.314342610 #END data_NPL2016_0K_SALOXM02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 8.0062 _cell_length_b 12.2601 _cell_length_c 13.6092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.286387600 0.265860730 0.014673330 O2 O 0.272906550 0.202031420 0.302546310 N1 N 0.257177850 0.223490700 0.108332460 C1 C 0.181506380 0.131418250 0.105332150 C2 C 0.143029380 0.070392960 0.193974210 C3 C 0.192583720 0.106854980 0.288345940 C4 C 0.155449860 0.043249040 0.370729400 C5 C 0.070634250 -0.054723370 0.360478170 C6 C 0.020933860 -0.091725780 0.267827120 C7 C 0.057761720 -0.029314650 0.185847030 H1 H 0.330766580 0.337361660 0.027828740 H2 H 0.145619140 0.097029550 0.034506090 H3 H 0.293819590 0.235160270 0.238114550 H4 H 0.194570410 0.072964430 0.442028020 H5 H 0.042862660 -0.102831870 0.425269560 H6 H -0.045152100 -0.168291650 0.260157400 H7 H 0.020779100 -0.057028500 0.113337940 O3 O 0.860481060 0.252449860 0.503781790 O4 O 0.612865960 -0.021955720 0.441174310 N2 N 0.770436700 0.167928050 0.459862290 C8 C 0.765582150 0.177045660 0.366084520 C9 C 0.682102640 0.096821040 0.304807180 C10 C 0.607506740 0.001823770 0.344643890 C11 C 0.528326740 -0.072185300 0.281922600 C12 C 0.521887530 -0.052801080 0.181599920 C13 C 0.594773370 0.040646130 0.141283790 C14 C 0.673855930 0.114175520 0.202912190 H8 H 0.829057160 0.248220810 0.571964490 H9 H 0.825558740 0.246656980 0.330817390 H10 H 0.663923240 0.040051750 0.475446800 H11 H 0.472847420 -0.144368110 0.314110640 H12 H 0.459602350 -0.111071240 0.134219150 H13 H 0.589594440 0.055386840 0.062910220 H14 H 0.731184200 0.187093680 0.172882730 #END data_NPL2016_0K_SALOXM03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.4557 _cell_length_b 5.027 _cell_length_c 13.3274 _cell_angle_alpha 90.0 _cell_angle_beta 111.1807 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.743520180 0.035468680 0.679377080 O2 O 0.509522680 -0.313530500 0.404860210 N1 N 0.689871380 -0.119373870 0.586540040 C1 C 0.775997530 -0.292590470 0.579167030 C2 C 0.742044830 -0.476658510 0.489288200 C3 C 0.610648210 -0.481544620 0.406704180 C4 C 0.583599120 -0.665691310 0.322988400 C5 C 0.684301570 -0.842252010 0.320459250 C6 C 0.814410700 -0.839754600 0.401403850 C7 C 0.841851490 -0.658356310 0.484735970 H1 H 0.877979190 -0.302521360 0.641487800 H2 H 0.482396760 -0.665353110 0.260842400 H3 H 0.661344530 -0.983379620 0.254802490 H4 H 0.892699670 -0.978039440 0.399144860 H5 H 0.942137420 -0.654156300 0.548392860 H6 H 0.673834940 0.168294110 0.670058870 H7 H 0.544133790 -0.200030850 0.468929290 #END data_NPL2016_0K_SAWKIL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.1947 _cell_length_b 25.2546 _cell_length_c 11.3041 _cell_angle_alpha 90.0 _cell_angle_beta 97.4317 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.770258460 0.658451020 0.733525220 N2 N 0.971341350 0.789987580 0.806460000 N3 N 1.337940830 0.896751790 0.900247410 O1 O 1.486149340 0.705593570 0.986264980 C1 C 0.596163810 0.634427700 0.675755070 C2 C 0.413562170 0.661413000 0.621661970 C3 C 0.413424920 0.716449680 0.628525290 C4 C 0.593741410 0.741993190 0.688363020 C5 C 0.770004330 0.711507110 0.739690880 C6 C 0.966005100 0.737126640 0.805829040 C7 C 1.131770440 0.705605350 0.864780640 C8 C 1.312656490 0.730767860 0.926306760 C9 C 1.320204620 0.786041810 0.926816640 C10 C 1.146904610 0.813819180 0.865487240 C11 C 1.146553180 0.872721740 0.867230630 C12 C 0.952133950 0.900937130 0.839872570 C13 C 0.958052120 0.955831600 0.845454090 C14 C 1.156811070 0.980931340 0.878347010 C15 C 1.341361320 0.949474030 0.904945750 C16 C 1.485205140 0.648975910 0.992136910 C17 C 1.715189170 0.631317030 1.037671330 C18 C 1.729464160 0.571527380 1.058682150 C19 C 1.960326690 0.553910160 1.111023670 C20 C 1.968114480 0.499633250 1.155475650 C21 C 1.974557770 0.454936920 1.192092370 H1 H 0.602908260 0.591473880 0.672600390 H2 H 0.276414860 0.639840230 0.575862050 H3 H 0.274659920 0.739099410 0.587868890 H4 H 0.603242810 0.784595430 0.696062190 H5 H 1.112018840 0.663199700 0.860384180 H6 H 1.458428010 0.806947280 0.972729670 H7 H 0.802572160 0.879363740 0.814780430 H8 H 0.809890120 0.978712660 0.824880060 H9 H 1.169149690 1.023661950 0.883795570 H10 H 1.499515970 0.967469500 0.931452970 H11 H 1.368987970 0.636086700 1.051653670 H12 H 1.434092990 0.632335400 0.903495100 H13 H 1.768548730 0.652233780 1.121175080 H14 H 1.823763240 0.643631180 0.973684130 H15 H 1.616318850 0.560021040 1.120903000 H16 H 1.679555110 0.549890120 0.975764330 H17 H 2.021234450 0.580418250 1.184645810 H18 H 2.071648770 0.558216580 1.043820180 H19 H 1.980274780 0.415417790 1.224456540 #END data_NPL2016_0K_SAWKIL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0613 _cell_length_b 6.0201 _cell_length_c 21.1427 _cell_angle_alpha 90.0 _cell_angle_beta 122.643 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.346269410 0.936051540 0.484750550 N1 N 0.364513830 1.023292650 0.738746640 N2 N 0.417972880 1.370777620 0.664250980 N3 N 0.461972510 1.556025040 0.550114540 C1 C 0.360493830 1.010514560 0.798053000 C2 C 0.378725490 1.169944520 0.854664280 C3 C 0.402350550 1.352446490 0.848759900 C4 C 0.406846910 1.367744850 0.787324430 C5 C 0.387538860 1.198700350 0.733406920 C6 C 0.390832300 1.209644100 0.665966280 C7 C 0.365180340 1.057000580 0.607667070 C8 C 0.368491120 1.073314520 0.544864430 C9 C 0.397087870 1.240325250 0.542839260 C10 C 0.421217820 1.383921000 0.603729390 C11 C 0.451164410 1.566737380 0.602744900 C12 C 0.465782800 1.743716180 0.653403780 C13 C 0.492923620 1.912927290 0.649622980 C14 C 0.504579890 1.901266020 0.595520840 C15 C 0.488118530 1.719340950 0.547195580 C16 C 0.314435780 0.769426300 0.481869130 C17 C 0.301588640 0.617081100 0.416408810 C18 C 0.266869700 0.433317820 0.407228170 C19 C 0.257359180 0.266384980 0.345486320 C20 C 0.225768220 0.084894380 0.337774340 C21 C 0.199746540 -0.064547270 0.331415610 H1 H 0.341741550 0.865717130 0.800413270 H2 H 0.374395860 1.151149390 0.901633790 H3 H 0.416980340 1.481038110 0.891382780 H4 H 0.424968570 1.505033710 0.779946840 H5 H 0.343933420 0.933352830 0.613805380 H6 H 0.400865410 1.257159650 0.495418270 H7 H 0.455760410 1.743877810 0.694320300 H8 H 0.504715460 2.052148410 0.688142870 H9 H 0.525705220 2.029403410 0.590556170 H10 H 0.496284680 1.704130700 0.504025730 H11 H 0.332241730 0.674487530 0.534348160 H12 H 0.282511740 0.848908030 0.475199960 H13 H 0.334809690 0.544601830 0.425949190 H14 H 0.285955500 0.716250150 0.365017710 H15 H 0.281492760 0.342991350 0.460173780 H16 H 0.232678690 0.504753150 0.393829490 H17 H 0.291602270 0.197362730 0.358003310 H18 H 0.241629400 0.353114580 0.291623320 H19 H 0.176740040 -0.196664350 0.325801400 #END data_NPL2016_0K_SEPDIA # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.0958 _cell_length_b 11.2623 _cell_length_c 11.756 _cell_angle_alpha 90.0 _cell_angle_beta 98.6772 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.121208650 0.292600640 0.012900220 N2 N 0.072598690 0.246924120 0.116067320 N3 N 0.879022350 0.707475990 -0.012911520 N4 N 0.929628620 0.752636880 -0.116068970 C1 C -0.113089340 0.150929240 0.091940520 C2 C -0.186806960 0.133032170 -0.027683460 C3 C -0.033365720 0.225349820 -0.075595730 C4 C 0.315012680 0.396704400 0.008105020 C5 C 0.394826170 0.434190760 -0.097096780 C6 C 0.423129580 0.463396590 0.108365090 C7 C 1.115110600 0.848684430 -0.091989550 C8 C 1.186807340 0.867122900 0.027598030 C9 C 1.032505070 0.775040660 0.075537680 C10 C 0.685532730 0.603293140 -0.008084500 C11 C 0.605838990 0.565770380 0.097130920 C12 C 0.576943080 0.536702850 -0.108372920 O1 O 0.360297680 0.435377500 0.214699120 O2 O 0.639373470 0.564775910 -0.214734510 H1 H -0.186164110 0.099026530 0.160996040 H2 H -0.332155390 0.063194330 -0.072830820 H3 H -0.025990180 0.247733090 -0.164067570 H4 H 0.318716120 0.384220660 -0.175048830 H5 H 0.243318140 0.358694190 0.207957790 H6 H 1.189459360 0.900241370 -0.161050160 H7 H 1.331391600 0.937159530 0.072714670 H8 H 1.023515480 0.753110500 0.164008690 H9 H 0.682345690 0.615635380 0.175119960 H10 H 0.758003720 0.641132910 -0.207920250 #END data_NPL2016_0K_SEPDIA02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 26.3947 _cell_length_b 3.7585 _cell_length_c 13.7691 _cell_angle_alpha 90.0 _cell_angle_beta 124.8289 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.387605880 0.737412790 0.299982640 N2 N 0.337694030 0.793718920 0.303152860 N3 N 0.613650650 0.262545430 0.702347800 N4 N 0.663130570 0.197177040 0.698496980 C1 C 0.293664550 0.915326370 0.196592050 C2 C 0.314665260 0.939707400 0.123048600 C3 C 0.375159770 0.826571520 0.192447880 C4 C 0.444020180 0.613969430 0.402108650 C5 C 0.488606440 0.467598460 0.390131120 C6 C 0.455467950 0.644387860 0.515123460 C7 C 0.707219920 0.077928740 0.805354480 C8 C 0.686701070 0.064235490 0.879834050 C9 C 0.626457370 0.181695290 0.810726900 C10 C 0.557331170 0.387168030 0.600213270 C11 C 0.512691410 0.533114870 0.612152820 C12 C 0.546039500 0.359102570 0.487251710 O1 O 0.414428380 0.771690650 0.535405290 O2 O 0.586674200 0.226602730 0.466693310 H1 H 0.248987170 0.981142080 0.177233650 H2 H 0.289566150 1.029689440 0.032700820 H3 H 0.409576010 0.806583010 0.174097450 H4 H 0.480037200 0.434380010 0.303934600 H5 H 0.375553690 0.813245830 0.457771720 H6 H 0.751588940 0.006224250 0.824252480 H7 H 0.711950570 -0.021519850 0.970635960 H8 H 0.592476190 0.209755650 0.829938270 H9 H 0.521025960 0.564011420 0.698218890 H10 H 0.625394360 0.181197400 0.544260000 #END data_NPL2016_0K_SEQHUS # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.5995 _cell_length_b 8.4974 _cell_length_c 13.8356 _cell_angle_alpha 102.5126 _cell_angle_beta 90.7073 _cell_angle_gamma 99.6658 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.775474330 0.525433690 0.306029160 N2 N 0.459125640 0.547268940 0.192310870 O1 O -0.110659580 0.805928280 0.141105540 C1 C 0.930022210 0.518622330 0.365138980 C2 C 1.058206260 0.399475770 0.342653750 C3 C 1.021631750 0.284814120 0.254839650 C4 C 0.857337060 0.287716790 0.188861180 C5 C 0.737358170 0.412569190 0.219132480 C6 C 0.808856530 0.175328540 0.096470510 C7 C 0.647523980 0.189198860 0.037011410 C8 C 0.527363100 0.312426250 0.065680570 C9 C 0.568358090 0.422962540 0.155898020 C10 C 0.288284180 0.577578380 0.149298430 C11 C 0.195410090 0.710369440 0.179664480 C12 C 0.001536680 0.704600960 0.125414440 C13 C 0.278015360 0.850661490 0.261568050 C14 C 0.488678100 0.917093690 0.272671780 C15 C 0.566044270 1.047733430 0.350471840 C16 C 0.436510160 1.117593290 0.420016030 C17 C 0.226513080 1.052416260 0.408361790 C18 C 0.147849970 0.921925120 0.330675630 C19 C 0.520100010 1.261717850 0.503068540 H1 H 0.522540660 0.619155340 0.257817350 H2 H 0.956371540 0.610847250 0.434037780 H3 H 1.182864890 0.400172140 0.394461660 H4 H 1.117108850 0.191687870 0.234967580 H5 H 0.900288210 0.080302790 0.073617800 H6 H 0.610582960 0.104397990 -0.034085480 H7 H 0.403760390 0.319552830 0.015598120 H8 H 0.218930420 0.483603440 0.086172800 H9 H -0.039021060 0.593831770 0.064018950 H10 H 0.592888930 0.868164740 0.218879700 H11 H 0.729684830 1.096612700 0.356979250 H12 H 0.122360450 1.104840170 0.461086770 H13 H -0.015641830 0.875393700 0.322621730 H14 H 0.541518720 1.376058450 0.477085130 H15 H 0.669561380 1.249935770 0.532916650 H16 H 0.415489900 1.274015270 0.563712510 #END data_NPL2016_0K_SEQHUS01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.1252 _cell_length_b 6.4037 _cell_length_c 11.6838 _cell_angle_alpha 90.0 _cell_angle_beta 115.0759 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.464779500 0.290664120 0.340382400 N1 N 0.077661780 1.231990040 0.169058670 N2 N 0.234374410 0.931532680 0.312399050 C1 C -0.000780760 1.376600520 0.094635770 C2 C -0.049265280 1.547006160 0.139467730 C3 C -0.012984880 1.564718600 0.266939010 C4 C 0.071542290 1.413057920 0.350611140 C5 C 0.113920320 1.247377830 0.295184620 C6 C 0.114907170 1.419226040 0.483402030 C7 C 0.198293310 1.266042180 0.557079470 C8 C 0.241746190 1.101202870 0.503891100 C9 C 0.199904710 1.088388890 0.374507980 C10 C 0.307682060 0.758419270 0.364253550 C11 C 0.357768100 0.624087180 0.305026320 C12 C 0.421204860 0.436902600 0.377191140 C13 C 0.349869290 0.659575500 0.177020970 C14 C 0.378929350 0.855380790 0.141339580 C15 C 0.371783440 0.888388490 0.020998480 C16 C 0.335827040 0.727492980 -0.067958710 C17 C 0.308807650 0.531459430 -0.031610050 C18 C 0.315794160 0.497172140 0.088395860 C19 C 0.325122990 0.763742110 -0.199417820 H1 H 0.202142190 0.958356170 0.218248120 H2 H -0.027766490 1.359822590 -0.005782000 H3 H -0.113716670 1.660784530 0.073311880 H4 H -0.047921550 1.693709990 0.304901460 H5 H 0.082337150 1.545397690 0.525284810 H6 H 0.232726550 1.270832040 0.658799450 H7 H 0.309125850 0.986108620 0.565962720 H8 H 0.323720770 0.724515800 0.460613390 H9 H 0.426996160 0.436700110 0.474797750 H10 H 0.409882910 0.982294160 0.209095480 H11 H 0.395587690 1.041301960 -0.003725740 H12 H 0.282324490 0.403004970 -0.098408980 H13 H 0.296751040 0.343277610 0.114937940 H14 H 0.359981340 0.628295760 -0.233626090 H15 H 0.383267880 0.899221390 -0.202546920 H16 H 0.221963110 0.792045050 -0.266233430 #END data_NPL2016_0K_SESPEL # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7761 _cell_length_b 3.9815 _cell_length_c 25.5881 _cell_angle_alpha 90.0 _cell_angle_beta 106.7442 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205327260 0.140353370 0.390269130 C2 C 0.259333730 0.181972090 0.441076630 C3 C 0.320719230 0.375451820 0.440670900 C4 C 0.327808780 0.490840160 0.390082270 C5 C 0.275241610 0.427639240 0.340413050 C6 C 0.209827510 0.248673710 0.339506900 C7 C 0.146572460 0.168298490 0.293761060 C8 C 0.085976810 -0.000911550 0.300243590 C9 C 0.081255790 -0.103984250 0.353220840 C10 C 0.024049870 -0.283329310 0.366767750 C11 C 0.032650080 -0.367612240 0.420885920 C12 C 0.095401930 -0.275126870 0.464308600 C13 C 0.151373900 -0.085845190 0.453028430 C14 C 0.142064380 -0.019337350 0.397234080 C15 C 0.227743910 0.037605320 0.483642760 C16 C 0.288717030 -0.175409780 0.628913160 C17 C 0.230221650 -0.093116810 0.582203320 C18 C 0.160379240 -0.060597490 0.590062500 C19 C 0.151682850 -0.138466140 0.641854380 C20 C 0.210195080 -0.237932310 0.686133080 C21 C 0.282941790 -0.253887250 0.680634860 C22 C 0.352088410 -0.332403480 0.721140900 C23 C 0.418906880 -0.325806560 0.709326330 C24 C 0.424289740 -0.234813730 0.655993010 C25 C 0.487927890 -0.219864880 0.637090930 C26 C 0.479636070 -0.136548130 0.582975650 C27 C 0.410363630 -0.055184370 0.545276960 C28 C 0.346898560 -0.052576510 0.562837440 C29 C 0.357282170 -0.154139310 0.617424120 C30 C 0.264420380 -0.013325380 0.537556190 H1 H 0.362503760 0.446640960 0.477748250 H2 H 0.376651410 0.636990270 0.390413370 H3 H 0.283886240 0.520941760 0.302893610 H4 H 0.147237190 0.243613660 0.253165670 H5 H 0.039953300 -0.058459320 0.264607980 H6 H -0.025627220 -0.358862910 0.335307310 H7 H -0.010752480 -0.511676820 0.430748540 H8 H 0.098294960 -0.358933010 0.504958780 H9 H 0.112748340 0.028128180 0.558267600 H10 H 0.096563200 -0.117213770 0.647052660 H11 H 0.200103120 -0.295972720 0.724793170 H12 H 0.350957840 -0.398773740 0.762008090 H13 H 0.469427360 -0.389217990 0.740973210 H14 H 0.542590730 -0.276794530 0.664202450 H15 H 0.528524560 -0.132778620 0.568520790 H16 H 0.408889890 -0.001755400 0.503650260 #END data_NPL2016_0K_SESPEL01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.0381 _cell_length_b 7.5622 _cell_length_c 17.9547 _cell_angle_alpha 90.0 _cell_angle_beta 104.262 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324408070 0.199403060 0.818146350 C2 C 0.225654510 0.205657750 0.762324040 C3 C 0.155067990 0.174801350 0.804803860 C4 C 0.201361040 0.146785490 0.882571230 C5 C 0.304286410 0.160842210 0.894754890 C6 C 0.359056250 0.116368620 0.967838350 C7 C 0.309205680 0.072596510 1.024946890 C8 C 0.207452410 0.068657200 1.011557710 C9 C 0.149138800 0.104782540 0.936920420 C10 C 0.043561090 0.101463770 0.908768460 C11 C -0.001892650 0.136214130 0.833320430 C12 C 0.053155230 0.175427490 0.777215100 C13 C 0.018575800 0.216803270 0.698346380 C14 C 0.085714160 0.256770850 0.655450800 C15 C 0.188785090 0.253836070 0.685998690 C16 C 0.414418500 0.215081290 0.802271210 C17 C 0.439142850 0.185506720 0.726690580 C18 C 0.539818830 0.225338480 0.737549630 C19 C 0.580121100 0.280360000 0.813433370 C20 C 0.508037400 0.276342480 0.856025890 C21 C 0.536000260 0.346579280 0.929675370 C22 C 0.634087800 0.404850320 0.958067280 C23 C 0.704322820 0.398516280 0.915497200 C24 C 0.677406840 0.335889730 0.838953720 C25 C 0.735720800 0.324103390 0.783204290 C26 C 0.697330640 0.263182440 0.709902850 C27 C 0.595832590 0.209926920 0.683659290 C28 C 0.545185400 0.142017990 0.611348260 C29 C 0.447239390 0.092882840 0.599659770 C30 C 0.393223100 0.111525240 0.656179820 H1 H 0.438377310 0.111361130 0.982386850 H2 H 0.353156210 0.040405010 1.081915950 H3 H 0.173463800 0.035427700 1.057814140 H4 H -0.000906320 0.070956840 0.948674990 H5 H -0.081510140 0.133614640 0.815007970 H6 H -0.059589080 0.220030370 0.671571660 H7 H 0.058233050 0.292292260 0.595493710 H8 H 0.236000320 0.291274180 0.649377910 H9 H 0.485179520 0.360821170 0.965697670 H10 H 0.654929390 0.457220710 1.016023230 H11 H 0.778562260 0.443935590 0.940600310 H12 H 0.812201280 0.364318080 0.800054610 H13 H 0.744297860 0.255239990 0.670244510 H14 H 0.582490920 0.125754970 0.565605590 H15 H 0.409867950 0.037134570 0.544582650 H16 H 0.318086340 0.065592960 0.643313560 #END data_NPL2016_0K_SEVPEP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 5.7556 _cell_length_b 14.2053 _cell_length_c 6.7136 _cell_angle_alpha 90.0 _cell_angle_beta 105.1336 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492983490 0.478924420 0.606751640 C2 C 0.544253010 0.373046510 0.609597450 C3 C 0.371756270 0.320874490 0.432039010 C4 C 0.365742940 0.363448420 0.219921420 C5 C 0.674017910 0.529287250 0.783222800 C6 C 0.505279500 0.520881860 0.394871040 C7 C 0.456000400 0.627032960 0.391152620 C8 C 0.629670290 0.678703260 0.568921640 C9 C 0.633340950 0.635902010 0.780062990 C10 C 0.324448060 0.470223610 0.219090780 O1 O 0.256829570 0.496665080 0.634243480 O2 O 0.126613820 0.326508180 0.453458030 O3 O 0.578969040 0.340302100 0.161797120 O4 O 0.741680020 0.503200050 0.366939840 O5 O 0.873515060 0.674821280 0.545466130 O6 O 0.420549230 0.660169950 0.837693240 H1 H 0.154458670 0.443835590 0.575777660 H2 H 0.107326860 0.275697980 0.542455170 H3 H 0.703843580 0.381626960 0.239483720 H4 H 0.728164870 0.362504250 0.598157680 H5 H 0.533055130 0.343648480 0.757582170 H6 H 0.424143710 0.247006480 0.429434880 H7 H 0.217343000 0.330028550 0.106887490 H8 H 0.856095030 0.514642560 0.771121140 H9 H 0.657337530 0.501354130 0.930451040 H10 H 0.844645540 0.555579250 0.427209340 H11 H 0.889908920 0.726113960 0.456700700 H12 H 0.294130040 0.619788990 0.758911660 H13 H 0.272277660 0.638351160 0.402415690 H14 H 0.468112780 0.655957600 0.243055560 H15 H 0.575447100 0.752318460 0.572775000 H16 H 0.781719450 0.669204150 0.893537450 H17 H 0.143388050 0.484262750 0.234447160 H18 H 0.337914420 0.498808350 0.071473470 #END data_NPL2016_0K_SEVPEP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.4656 _cell_length_b 6.0277 _cell_length_c 13.4418 _cell_angle_alpha 90.0 _cell_angle_beta 91.5338 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.192858510 0.653915290 0.873831950 O2 O 0.603545190 0.996853980 0.767350200 O3 O 0.694710860 1.184705960 0.945320130 O4 O 0.808352120 1.344725300 1.125770310 O5 O 0.396026010 1.004725070 1.232385850 O6 O 0.304014220 0.815543980 1.054532700 C1 C 0.287063530 0.851935860 0.840770300 C2 C 0.518079640 0.811956240 0.821423930 C3 C 0.645560330 0.788121930 0.918132820 C4 C 0.616284610 0.983954110 0.989143840 C5 C 0.259128460 1.047692650 0.912248160 C6 C 0.713144940 1.147177140 1.158800210 C7 C 0.482327960 1.188725440 1.177915370 C8 C 0.354363130 1.212154190 1.081385390 C9 C 0.381879190 1.016006280 1.010303650 C10 C 0.739726930 0.951828140 1.086990820 H1 H 0.213789700 0.651913840 0.945561380 H2 H 0.508356370 1.035243510 0.713744820 H3 H 0.672555820 1.175054110 0.873694530 H4 H 0.210550210 0.892167470 0.769068840 H5 H 0.530871630 0.660722440 0.776956840 H6 H 0.809395060 0.772973110 0.901271440 H7 H 0.597736310 0.635633860 0.954665190 H8 H 0.312647170 1.199994170 0.877289960 H9 H 0.095193370 1.066853850 0.927889740 H10 H 0.787504090 1.346832430 1.054041360 H11 H 0.491870570 0.965139350 1.285541630 H12 H 0.326038390 0.826030570 1.126146140 H13 H 0.789369100 1.106231720 1.230476750 H14 H 0.470165750 1.340436660 1.222100290 H15 H 0.190784390 1.228269950 1.098647100 H16 H 0.402274110 1.364271090 1.044572470 H17 H 0.687301390 0.799795460 1.122574750 H18 H 0.903442700 0.932707350 1.070862390 #END data_NPL2016_0K_SIKLIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3334 _cell_length_b 6.8982 _cell_length_c 23.2673 _cell_angle_alpha 90.0 _cell_angle_beta 124.6323 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.417941300 0.428234010 0.312436300 Cl2 Cl 0.654980960 -0.108287750 0.458193050 O1 O 0.392928730 -0.421227730 0.461398720 O2 O 0.499799380 -0.282335300 0.473503590 N1 N 0.487195570 0.040189650 0.385203910 C1 C 0.357970770 -0.110171590 0.336274860 C2 C 0.414167320 -0.028364840 0.326319150 C3 C 0.396996630 -0.021045220 0.259034080 C4 C 0.325294760 -0.093571670 0.202419530 C5 C 0.269874460 -0.176908120 0.212071490 C6 C 0.286886610 -0.184965580 0.278987530 C7 C 0.538870040 0.161565990 0.380969900 C8 C 0.620118040 0.114067850 0.414016980 C9 C 0.673657460 0.235666290 0.412804470 C10 C 0.647022130 0.411052560 0.377281500 C11 C 0.567623420 0.465377300 0.344919070 C12 C 0.515184970 0.344044550 0.347932220 C13 C 0.373638960 -0.112548680 0.408156810 C14 C 0.429706080 -0.276354720 0.451408850 H1 H 0.431398500 -0.524491670 0.486251720 H2 H 0.514111870 -0.056815850 0.425183030 H3 H 0.440500340 0.040698060 0.251466480 H4 H 0.313126450 -0.086359600 0.150677650 H5 H 0.214013400 -0.234267260 0.168074290 H6 H 0.243985580 -0.248140910 0.287185680 H7 H 0.735322610 0.191115280 0.438947580 H8 H 0.688185520 0.506095880 0.375489880 H9 H 0.546135440 0.603398870 0.318503120 H10 H 0.402586450 0.023037240 0.435141070 H11 H 0.317807840 -0.128583650 0.403982490 #END data_NPL2016_0K_SIKLIH02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8004 _cell_length_b 10.579 _cell_length_c 14.6285 _cell_angle_alpha 90.0 _cell_angle_beta 92.5946 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.793413600 0.850587810 0.714766360 Cl2 Cl 1.346741770 0.893994590 0.562645330 N1 N 1.130519120 0.889425390 0.720092270 C1 C 1.254964950 0.823459280 0.761300590 C2 C 1.344585460 0.882990150 0.830806160 C3 C 1.466216510 0.817426600 0.872635250 C4 C 1.502947260 0.695732410 0.845192400 C5 C 1.415294470 0.638016380 0.775389640 C6 C 1.291906080 0.700995960 0.734137590 C7 C 1.066474490 0.862229690 0.633908550 C8 C 0.908562930 0.843787320 0.619897160 C9 C 0.840486030 0.820133750 0.534239640 C10 C 0.930046440 0.812305790 0.458578640 C11 C 1.086117580 0.831531410 0.469007970 C12 C 1.152118680 0.858095560 0.554854150 C13 C 1.307565680 1.016353970 0.860104650 C14 C 1.171888870 1.013941130 0.919913670 O1 O 1.040636170 1.006331450 0.892009210 O2 O 1.212649800 1.014692360 1.009665290 H1 H 1.060243420 0.928710500 0.765411350 H2 H 1.533855320 0.863570820 0.926722540 H3 H 1.598943890 0.646727990 0.877771560 H4 H 1.442197090 0.543149480 0.753316580 H5 H 1.222794010 0.655534870 0.680547090 H6 H 0.718665550 0.806590160 0.527717650 H7 H 0.878224630 0.792645730 0.391565540 H8 H 1.157342070 0.828875700 0.410688760 H9 H 1.277296140 1.073753490 0.799949790 H10 H 1.404728350 1.058086540 0.897680160 H11 H 1.121392360 1.006896560 1.043904830 #END data_NPL2016_0K_SIVCAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1565 _cell_length_b 10.0957 _cell_length_c 11.5305 _cell_angle_alpha 90.0 _cell_angle_beta 94.1933 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357279820 0.870353490 0.321655300 C2 C 0.311077130 0.933895310 0.218602490 C3 C 0.582967480 0.889668710 0.140309730 C4 C 0.627350860 0.823755530 0.249424840 C5 C 0.520010580 0.816171310 0.333925870 C6 C 0.148089480 0.999306720 0.188137610 C7 C 0.250261850 0.858556560 0.419155890 C8 C 0.083906670 0.823794480 0.404517350 C9 C -0.007889890 0.814884670 0.501259480 C10 C 0.211785320 0.869807480 0.624452800 C11 C 0.313844570 0.881549160 0.533628800 N1 N 0.421331760 0.940409970 0.135213830 N2 N 0.052657790 0.837415500 0.610222620 O1 O 0.667118280 0.904591880 0.058082010 H1 H 0.386950850 0.990734130 0.061543110 H2 H 0.749146130 0.781102220 0.259893860 H3 H 0.556938660 0.764968110 0.414305340 H4 H 0.052493160 0.926506360 0.164290850 H5 H 0.107805000 1.054287420 0.262403740 H6 H 0.155925870 1.067916740 0.115606680 H7 H 0.026720010 0.800005060 0.319491410 H8 H -0.136881040 0.787386940 0.490482030 H9 H 0.260125530 0.888097730 0.713300720 H10 H 0.441042590 0.910543090 0.551595220 #END data_NPL2016_0K_SIVCAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.6229 _cell_length_b 14.1815 _cell_length_c 10.7403 _cell_angle_alpha 90.0 _cell_angle_beta 112.0559 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615363680 0.130816270 0.187487260 C2 C 0.661873350 0.056142400 0.275756930 C3 C 0.821570390 -0.021527110 0.285985230 C4 C 0.401241750 0.113805840 0.376357320 C5 C 0.357340550 0.191575200 0.282739480 C6 C 0.460491630 0.198831940 0.195074980 C7 C 0.722182160 0.144856840 0.090296760 C8 C 0.739635240 0.073372500 0.005086560 C9 C 0.840948380 0.092408660 -0.084563330 C10 C 0.905680980 0.244855200 -0.015408560 C11 C 0.807977910 0.233012470 0.077682770 N1 N 0.556462150 0.050535320 0.363061790 N2 N 0.923991100 0.176317650 -0.095973190 O1 O 0.322046300 0.099369840 0.460427390 H1 H 0.239237380 0.243060680 0.286376490 H2 H 0.422931770 0.257770780 0.125698960 H3 H 0.962407340 0.005175990 0.267888760 H4 H 0.879927940 -0.052738820 0.386329300 H5 H 0.747309500 -0.077784650 0.213721800 H6 H 0.597423450 -0.003171810 0.429967460 H7 H 0.671149840 0.004209490 0.006045390 H8 H 0.854747260 0.037401540 -0.151324560 H9 H 0.973763910 0.312818270 -0.025381770 H10 H 0.801632520 0.291341780 0.141264590 #END data_NPL2016_0K_SLFNMA01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.3982 _cell_length_b 12.404 _cell_length_c 21.2265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.681633560 0.336972910 0.393942700 O1 O 0.668149550 0.220813050 0.390108490 O2 O 0.811414460 0.388349040 0.416759050 N1 N 0.558230740 0.389273810 0.443766740 N2 N 0.338351190 0.429930710 0.484005720 N3 N 0.367107850 0.282184270 0.412634330 N4 N 0.517736350 0.532910460 0.148902040 C1 C 0.415206180 0.363513510 0.447524080 C2 C 0.200282620 0.406656830 0.487607610 C3 C 0.138333860 0.321803000 0.454732510 C4 C 0.227831050 0.260785700 0.416260570 C5 C 0.636484740 0.395106880 0.320279150 C6 C 0.647840210 0.506357840 0.312017890 C7 C 0.607079500 0.552059410 0.255430100 C8 C 0.552425970 0.487603710 0.206466610 C9 C 0.540369170 0.375942120 0.216080390 C10 C 0.580954170 0.330045360 0.272833700 C11 C 0.175089210 0.168420540 0.377050630 H1 H 0.490355340 0.611483840 0.148208870 H2 H 0.454765620 0.486531510 0.121566950 H3 H 0.591640480 0.450990950 0.471067880 H4 H 0.136753270 0.458952920 0.517511140 H5 H 0.025702040 0.304940520 0.458219730 H6 H 0.690953130 0.556212350 0.349273470 H7 H 0.617803840 0.638252480 0.248387650 H8 H 0.498560350 0.325374450 0.178733210 H9 H 0.570244800 0.244354210 0.281008720 H10 H 0.059456700 0.161510040 0.378527940 H11 H 0.209516970 0.178937870 0.328285050 H12 H 0.222182660 0.093188040 0.393928240 #END data_NPL2016_0K_SLFNMA02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 14.5986 _cell_length_b 21.9161 _cell_length_c 8.2692 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036530340 0.735647510 0.781715180 C2 C -0.054773920 0.754327640 0.784480860 C3 C -0.100275960 0.764480510 0.640098090 C4 C -0.055299460 0.756224850 0.491358760 C5 C 0.036948240 0.737770130 0.491649910 C6 C 0.082475260 0.727064670 0.635763160 C7 C -0.001127740 0.615627370 1.048550940 C8 C -0.150551250 0.619379850 1.125333440 C9 C -0.150504260 0.555958780 1.141867180 C10 C -0.069707900 0.525752590 1.103667190 C11 C -0.233509310 0.657310380 1.162764460 N1 N -0.101911520 0.764947750 0.347239310 N2 N 0.077227460 0.644995640 0.996273470 N3 N -0.075481070 0.649266620 1.077361060 N4 N 0.005717190 0.554711380 1.055302620 S1 S 0.094010170 0.720912400 0.966349480 O1 O 0.051403380 0.755509780 1.095376450 O2 O 0.192402530 0.723308330 0.936080410 H1 H -0.088745910 0.760452720 0.899521570 H2 H -0.171389110 0.778755360 0.641131320 H3 H 0.072743220 0.732029550 0.377740120 H4 H 0.153783410 0.713581230 0.636326970 H5 H -0.151526590 0.796993600 0.346905690 H6 H -0.062192760 0.767414210 0.247567600 H7 H 0.132915800 0.618880400 0.974520450 H8 H -0.210915320 0.531382230 1.180516960 H9 H -0.065084350 0.476353030 1.110569190 H10 H -0.296785450 0.632066590 1.141230520 H11 H -0.233021140 0.698673790 1.089586000 H12 H -0.232189380 0.671207610 1.289881270 C12 C 0.209547570 0.398058820 0.185261950 C13 C 0.300147180 0.377941570 0.185132560 C14 C 0.346073630 0.371318870 0.330568770 C15 C 0.302299300 0.384768810 0.477708480 C16 C 0.210789330 0.404780500 0.474875010 C17 C 0.164777290 0.411735430 0.329667890 C18 C 0.246424660 0.514522510 -0.075017450 C19 C 0.399682070 0.512150790 -0.123568250 C20 C 0.399870200 0.575665970 -0.135187440 C21 C 0.316760850 0.605189930 -0.110304600 C22 C 0.484724570 0.474576200 -0.145283820 N5 N 0.349570070 0.380001740 0.622654620 N6 N 0.165673210 0.484156370 -0.041411160 N7 N 0.322324320 0.481491560 -0.093175010 N8 N 0.239278640 0.575505250 -0.078247940 S2 S 0.151756830 0.408656100 -0.001120400 O3 O 0.196268290 0.372625190 -0.125339860 O4 O 0.053357440 0.405121040 0.028089320 H13 H 0.333176720 0.367931130 0.071208740 H14 H 0.416591810 0.355768900 0.331476400 H15 H 0.175977830 0.414683930 0.587717870 H16 H 0.093947760 0.426300420 0.327530040 H17 H 0.399452960 0.348125990 0.625000530 H18 H 0.309961340 0.378759000 0.722637370 H19 H 0.109626490 0.510088300 -0.020991170 H20 H 0.461954840 0.600891010 -0.160131270 H21 H 0.312013180 0.654629810 -0.114528370 H22 H 0.546462240 0.502557940 -0.141120640 H23 H 0.482277900 0.450830950 -0.261549380 H24 H 0.488268460 0.439764130 -0.051087750 #END data_NPL2016_0K_SLFNMA03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3247 _cell_length_b 8.3998 _cell_length_c 13.8057 _cell_angle_alpha 90.0 _cell_angle_beta 99.9705 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.191485120 0.025845850 0.497712290 O1 O 0.176451660 0.005269450 0.391383570 O2 O 0.136452420 0.156688760 0.541869710 N1 N 0.343229790 0.037261260 0.529416350 N2 N 0.350618930 0.086696400 0.696364190 N3 N 0.528294910 0.044648690 0.627763190 N4 N 0.079011670 -0.585966480 0.678271610 C1 C 0.409283330 0.056916500 0.622665100 C2 C 0.417124500 0.107586700 0.785447990 C3 C 0.541985350 0.100003390 0.799271500 C4 C 0.593027490 0.067271060 0.716799690 C5 C 0.155253650 -0.156177220 0.550545120 C6 C 0.165892550 -0.298513640 0.500859390 C7 C 0.142043900 -0.441200170 0.543789570 C8 C 0.107176360 -0.443633180 0.636717390 C9 C 0.097468520 -0.298665740 0.685589000 C10 C 0.121843940 -0.155749870 0.643116680 C11 C 0.349937090 0.137767240 0.868262430 H1 H 0.390243850 0.011664230 0.475493430 H2 H 0.096085410 -0.590419180 0.752433280 H3 H 0.107241290 -0.684862240 0.647579740 H4 H 0.596665160 0.118121190 0.870787330 H5 H 0.689638080 0.058553770 0.722081180 H6 H 0.191206630 -0.296340400 0.428787560 H7 H 0.149428210 -0.552248440 0.505213170 H8 H 0.069566300 -0.299214180 0.756866230 H9 H 0.115379990 -0.043662670 0.680305870 H10 H 0.280291050 0.226745600 0.846047810 H11 H 0.409205020 0.177374180 0.934697730 H12 H 0.305147570 0.028284630 0.885099040 #END data_NPL2016_0K_SLFNMB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9755 _cell_length_b 5.4708 _cell_length_c 25.6996 _cell_angle_alpha 90.0 _cell_angle_beta 96.184 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.045550620 0.892130590 0.137193620 O1 O 0.032790230 1.141924350 0.118522180 O2 O -0.005493350 0.780234540 0.174274150 O3 O 0.141884810 0.629694370 -0.023883510 N1 N 0.409073240 0.753895140 0.208649940 N2 N 0.028972010 0.708510960 0.083538500 N3 N 0.100700590 0.539496980 0.017610810 C1 C 0.324698710 0.786735440 0.191549520 C2 C 0.296748390 0.996291370 0.163235740 C3 C 0.211878010 1.031552570 0.147624430 C4 C 0.153770340 0.856494700 0.159847940 C5 C 0.180269540 0.646598210 0.187827590 C6 C 0.264908860 0.612587140 0.203688400 C7 C 0.076383150 0.735021920 0.041461350 C8 C 0.102073180 0.955761840 0.018363210 C9 C 0.142754040 0.876113160 -0.022255060 C10 C 0.183104670 1.003739460 -0.064057990 H1 H 0.430008910 0.579811290 0.210902100 H2 H 0.449443480 0.866094730 0.192683970 H3 H 0.018233810 0.532338770 0.093085440 H4 H 0.342104650 1.132274610 0.153753560 H5 H 0.190175430 1.193838330 0.126250880 H6 H 0.134437180 0.513684000 0.197871970 H7 H 0.285627310 0.451780860 0.226132450 H8 H 0.089402310 1.139776070 0.029911190 H9 H 0.244102240 0.921650280 -0.068910530 H10 H 0.143919080 0.989499860 -0.101550110 H11 H 0.191963510 1.196651880 -0.054415060 #END data_NPL2016_0K_SLFNMB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.363 _cell_length_b 7.2753 _cell_length_c 14.8871 _cell_angle_alpha 90.0 _cell_angle_beta 117.2673 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.401108370 0.416882600 0.623403860 O1 O 0.419223280 0.609513660 0.635853510 O2 O 0.420884580 0.289184020 0.707668020 O3 O 0.204147170 0.558891450 0.343261220 N1 N 0.449564210 0.096477810 0.299272420 N2 N 0.322852660 0.413535740 0.573216270 N3 N 0.230796320 0.433374490 0.423335710 C1 C 0.437508680 0.171263180 0.373557610 C2 C 0.438577400 0.362739780 0.387076930 C3 C 0.428597030 0.437801000 0.463804050 C4 C 0.417809360 0.322405550 0.528804830 C5 C 0.416956090 0.131917610 0.517056260 C6 C 0.426903380 0.057100600 0.440390230 C7 C 0.284859640 0.504087040 0.483742840 C8 C 0.296320830 0.672163840 0.445968980 C9 C 0.243973760 0.697829510 0.357911530 C10 C 0.224560370 0.840028760 0.277581010 H1 H 0.443338850 0.180374150 0.241492580 H2 H 0.436414600 -0.034351620 0.278166410 H3 H 0.306371100 0.291351260 0.583006010 H4 H 0.447672950 0.452194500 0.337160740 H5 H 0.430021240 0.584951000 0.474763150 H6 H 0.409519990 0.043481630 0.568962310 H7 H 0.426871340 -0.090882760 0.431785370 H8 H 0.336292530 0.758995870 0.481291090 H9 H 0.183079300 0.911515690 0.269519850 H10 H 0.214069150 0.776973300 0.204851080 H11 H 0.261290540 0.940720450 0.296010360 #END data_NPL2016_0K_SLFNMB05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4654 _cell_length_b 6.9183 _cell_length_c 14.7871 _cell_angle_alpha 90.0 _cell_angle_beta 102.5698 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.207698810 0.192911330 0.949329830 N1 N 0.096114980 -0.165333390 0.574545810 N2 N 0.357932960 0.170981850 0.983060560 N3 N 0.542333070 0.181439850 0.941184220 O1 O 0.163909380 0.071919610 1.015233620 O2 O 0.181185180 0.398476230 0.938744310 O3 O 0.602050900 0.311392480 0.894156310 C1 C 0.123224050 -0.081934330 0.661666280 C2 C 0.166788770 -0.194800190 0.741023040 C3 C 0.189916400 -0.112167690 0.828237800 C4 C 0.170208150 0.085102980 0.837716070 C5 C 0.128671610 0.199840450 0.759940440 C6 C 0.104476900 0.116564830 0.672661060 C7 C 0.437403860 0.260648290 0.937645240 C8 C 0.422850570 0.438382520 0.887665580 C9 C 0.529613420 0.461820650 0.863218340 C10 C 0.577335950 0.612550300 0.809539330 H1 H 0.181938280 -0.348097850 0.733545270 H2 H 0.222063580 -0.200944590 0.888854070 H3 H 0.114591280 0.352701930 0.768652080 H4 H 0.070319110 0.204916300 0.612133400 H5 H 0.346731220 0.532999350 0.876043910 H6 H 0.515909130 0.734580800 0.795882930 H7 H 0.589545690 0.554521550 0.743432280 H8 H 0.664120380 0.664109730 0.847934740 H9 H 0.104705140 -0.077700300 0.521834800 H10 H 0.384765380 0.042993700 1.013764480 H11 H 0.129363550 -0.298637460 0.568732050 #END data_NPL2016_0K_SLFNMB06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4997 _cell_length_b 16.233 _cell_length_c 12.7675 _cell_angle_alpha 90.0 _cell_angle_beta 96.6501 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.222119190 0.422291180 0.885036740 O1 O 0.449317700 0.467411300 0.880341100 O2 O 0.144211410 0.392752820 0.983412470 O3 O -0.184106690 0.583410190 0.597462710 N1 N 0.178249680 0.150683340 0.570701590 N2 N -0.008511630 0.485837150 0.836909290 N3 N -0.236067680 0.543379430 0.689677790 C1 C 0.195219750 0.211863120 0.646620280 C2 C 0.378577230 0.272369560 0.649258300 C3 C 0.389228710 0.335806110 0.722169550 C4 C 0.216240920 0.339732750 0.793570430 C5 C 0.032818610 0.280201090 0.792347690 C6 C 0.022473070 0.216882090 0.719554140 C7 C -0.021316100 0.522143840 0.737788080 C8 C 0.174561580 0.544017790 0.679240020 C9 C 0.059540720 0.583129000 0.593218720 C10 C 0.149209280 0.625825840 0.502197400 H1 H 0.512887160 0.269213960 0.593560380 H2 H 0.532132160 0.381784480 0.725230090 H3 H -0.098151510 0.282944850 0.849366280 H4 H -0.119374730 0.170417190 0.718709350 H5 H 0.367286990 0.535737900 0.701899930 H6 H 0.337925050 0.608204220 0.495275950 H7 H 0.141449670 0.692673600 0.511950690 H8 H 0.035826180 0.609879060 0.429067850 H9 H -0.171892280 0.472799150 0.862320730 H10 H 0.335711860 0.136439970 0.541458010 H11 H 0.079167340 0.100664910 0.585763720 #END data_NPL2016_0K_SOBPEE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.0406 _cell_length_b 11.283 _cell_length_c 13.2508 _cell_angle_alpha 89.4291 _cell_angle_beta 107.1599 _cell_angle_gamma 109.3975 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.271303810 0.064526300 0.029880650 O2 O 0.430246050 -0.376918190 -0.195573880 N1 N 0.433669450 -0.004999690 -0.189645650 N2 N 0.322612010 -0.074566840 -0.059222920 N3 N 0.371868000 -0.215080550 -0.149314410 N4 N 0.483751910 -0.196255350 -0.277280500 C1 C 0.377481850 -0.092996360 -0.133312990 C2 C 0.324200530 0.041586260 -0.043512960 C3 C 0.380124050 0.141573480 -0.097862130 C4 C 0.436049960 0.113427140 -0.171570060 C5 C 0.431225530 -0.269663560 -0.208880510 C6 C 0.562011410 -0.234838410 -0.333120230 C7 C 0.632317200 -0.124849920 -0.387174370 C8 C 0.713685570 -0.159780460 -0.450027250 C9 C 0.791248620 -0.046856870 -0.497941900 C10 C 0.499107430 0.209500860 -0.235246660 C11 C 0.574615820 0.181933180 -0.294180910 C12 C 0.633049490 0.269862160 -0.355517650 C13 C 0.616390380 0.387090160 -0.359738460 C14 C 0.540970580 0.415514930 -0.301956010 C15 C 0.482822800 0.327615910 -0.240369170 H1 H 0.230612680 -0.014095950 0.056398520 H2 H 0.380710620 0.234735430 -0.079784700 H3 H 0.331633400 -0.274569840 -0.100999200 H4 H 0.481539900 -0.107026410 -0.277318420 H5 H 0.636108160 -0.267827360 -0.277002440 H6 H 0.495779240 -0.315097090 -0.391958520 H7 H 0.699972080 -0.046585670 -0.326626710 H8 H 0.556892780 -0.090348270 -0.440182180 H9 H 0.784695030 -0.199472500 -0.397800930 H10 H 0.645574840 -0.234743020 -0.513116400 H11 H 0.862491810 0.027932550 -0.435927430 H12 H 0.722407660 -0.006772630 -0.552141220 H13 H 0.848638850 -0.073649370 -0.542547470 H14 H 0.588699670 0.091588090 -0.290073620 H15 H 0.691667130 0.246744550 -0.400000640 H16 H 0.661579170 0.455715950 -0.407762140 H17 H 0.526795190 0.506174260 -0.305250000 H18 H 0.422790090 0.350960950 -0.197565910 O3 O 0.356691160 0.453677250 0.934483520 O4 O 0.137522340 0.877063890 1.119254970 N5 N 0.130635580 0.504467670 1.109685570 N6 N 0.267686690 0.581718780 0.997426050 N7 N 0.176617270 0.709929740 1.058733660 N8 N 0.046454470 0.684400040 1.174189830 C16 C 0.191336710 0.593861400 1.056577340 C17 C 0.281500030 0.470062680 0.992414430 C18 C 0.222834210 0.369207620 1.044831890 C19 C 0.146908200 0.391546680 1.104548110 C20 C 0.119254260 0.764516160 1.120134700 C21 C -0.016676610 0.729036430 1.240422520 C22 C -0.063113150 0.628670520 1.312101010 C23 C -0.123493960 0.672632300 1.388397760 C24 C -0.180344650 0.568171110 1.453668980 C25 C 0.078687150 0.294125090 1.164662540 C26 C 0.029653190 0.328990730 1.241629390 C27 C -0.036123200 0.238967900 1.297902390 C28 C -0.054966050 0.112080480 1.277807820 C29 C -0.007328800 0.076101650 1.201075490 C30 C 0.058819250 0.166229250 1.144973060 H19 H 0.389661810 0.530632500 0.902890860 H20 H 0.240396080 0.281327200 1.039639140 H21 H 0.229078950 0.773101860 1.019007480 H22 H 0.038673990 0.592514070 1.166169870 H23 H 0.055976190 0.816311830 1.287636330 H24 H -0.102695620 0.752931670 1.191043670 H25 H 0.023064470 0.602509310 1.357883950 H26 H -0.137873440 0.543105740 1.262924550 H27 H -0.045942810 0.753587570 1.441491880 H28 H -0.203690460 0.706853460 1.343199750 H29 H -0.102602990 0.531323040 1.498976140 H30 H -0.262883530 0.489066400 1.402188640 H31 H -0.219449570 0.602290320 1.509820120 H32 H 0.045633250 0.427563560 1.257940350 H33 H -0.072624210 0.267983320 1.357529410 H34 H -0.106593830 0.041687960 1.321428010 H35 H -0.022376870 -0.022488790 1.184431510 H36 H 0.092856580 0.136105260 1.084307900 #END data_NPL2016_0K_SOBPEE02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.7114 _cell_length_b 10.8915 _cell_length_c 17.0482 _cell_angle_alpha 91.0332 _cell_angle_beta 101.4327 _cell_angle_gamma 109.9068 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.803975210 0.583355020 0.018003550 O2 O 0.245861430 0.205042790 0.221388230 N1 N 0.610832990 0.571119830 0.215964490 N2 N 0.619473020 0.471048490 0.092117660 N3 N 0.431708040 0.358421010 0.165300070 N4 N 0.379839750 0.407935940 0.289815070 C1 C 0.558690740 0.471873500 0.158769230 C2 C 0.740602400 0.579724140 0.083763870 C3 C 0.804783940 0.690400140 0.139488430 C4 C 0.734893410 0.680988810 0.206580490 C5 C 0.345193560 0.316912610 0.227893420 C6 C 0.293835370 0.379096070 0.355847680 C7 C 0.313816950 0.506090460 0.402896780 C8 C 0.226187570 0.482303190 0.473512480 C9 C 0.242157880 0.609734010 0.519221390 C10 C 0.790424980 0.789626160 0.271038580 C11 C 0.753716520 0.764157360 0.346774890 C12 C 0.802903470 0.865016270 0.407653050 C13 C 0.888559800 0.993450770 0.393740730 C14 C 0.924846750 1.020114010 0.318516040 C15 C 0.876279500 0.919125340 0.257681030 H1 H 0.752751060 0.498003570 -0.012019690 H2 H 0.906404830 0.775188130 0.130440740 H3 H 0.402503530 0.287742760 0.120103380 H4 H 0.464410510 0.497833740 0.286479710 H5 H 0.161766210 0.322501000 0.331421130 H6 H 0.343093340 0.317032990 0.395808260 H7 H 0.264245110 0.566837460 0.362036840 H8 H 0.447274840 0.562294710 0.425474860 H9 H 0.093652000 0.423608750 0.451210210 H10 H 0.278287600 0.423259210 0.514693520 H11 H 0.184468250 0.667849080 0.480109240 H12 H 0.373526330 0.670144680 0.542475160 H13 H 0.181279350 0.590400870 0.570204140 H14 H 0.688754200 0.664222430 0.357611420 H15 H 0.774430830 0.843368690 0.466039040 H16 H 0.926458120 1.072272040 0.441103770 H17 H 0.990255490 1.119885750 0.307026780 H18 H 0.902532280 0.941877050 0.199098510 O3 O 0.133996600 -0.000401440 0.113147190 O4 O 0.702049950 0.377086610 -0.085863750 N5 N 0.340251230 0.008287460 -0.080179400 N6 N 0.319947440 0.112174840 0.039794480 N7 N 0.505116740 0.226416630 -0.033894330 N8 N 0.570820430 0.173930630 -0.154040510 C16 C 0.384144610 0.110347510 -0.025682310 C17 C 0.201854380 0.002201920 0.048914300 C18 C 0.144809570 -0.110808090 -0.004530040 C19 C 0.220345780 -0.103608200 -0.069640010 C20 C 0.600989570 0.265769790 -0.093271610 C21 C 0.655911530 0.203931380 -0.220316600 C22 C 0.601820000 0.082064760 -0.279075870 C23 C 0.682322290 0.107288430 -0.352006050 C24 C 0.643549660 -0.018328740 -0.405637620 C25 C 0.173622230 -0.215670700 -0.131190130 C26 C 0.258976090 -0.204600320 -0.193762790 C27 C 0.215811450 -0.307769550 -0.252508680 C28 C 0.085649060 -0.424373890 -0.250148560 C29 C -0.000570700 -0.436760110 -0.188388880 C30 C 0.042850120 -0.333556950 -0.129588500 H19 H 0.185928940 0.084673880 0.143480020 H20 H 0.048845260 -0.197455700 0.006890130 H21 H 0.531236120 0.298281910 0.010168060 H22 H 0.478626080 0.086754340 -0.153496000 H23 H 0.627993240 0.283934870 -0.250944830 H24 H 0.791309700 0.239117630 -0.196866200 H25 H 0.465234710 0.045171840 -0.299468590 H26 H 0.634504400 0.004656090 -0.247333550 H27 H 0.639689460 0.177483940 -0.386994440 H28 H 0.818107410 0.154209560 -0.331323620 H29 H 0.508539560 -0.067641650 -0.427166440 H30 H 0.692118500 -0.087314720 -0.372648390 H31 H 0.699337990 0.001976090 -0.458179010 H32 H 0.361025120 -0.114961600 -0.195439120 H33 H 0.284122620 -0.296990510 -0.300135350 H34 H 0.051621840 -0.504927530 -0.295973480 H35 H -0.102182390 -0.526996830 -0.186039120 H36 H -0.026856540 -0.345491040 -0.082595500 #END data_NPL2016_0K_SOHXAO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.0343 _cell_length_b 23.6675 _cell_length_c 13.0534 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.592874140 0.097668600 0.854641480 C2 C 0.548813950 0.043219620 0.816407270 C3 C 0.377541490 0.034400410 0.725171790 C4 C 0.246167980 0.080348080 0.670512830 C5 C 0.145668470 0.182303460 0.647940640 C6 C 0.063578340 0.285552780 0.634897620 C7 C 0.102681300 0.341125820 0.670722630 C8 C 0.273874230 0.350184830 0.761373410 C9 C 0.409251360 0.305178920 0.817430610 C10 C 0.506391700 0.201788890 0.838847910 C11 C 0.462130690 0.144744630 0.800220240 C12 C 0.289264390 0.134534260 0.708103040 C13 C 0.194256980 0.240461800 0.688922190 C14 C 0.369731490 0.249221250 0.781317380 C15 C 0.184640750 -0.031694330 0.600467140 C16 C -0.034980230 0.389976990 0.610331560 O1 O 0.758986000 0.103547040 0.942504740 O2 O 0.348743300 -0.019944780 0.694915570 O3 O -0.004992330 0.173854560 0.568414140 O4 O 0.570855880 0.317517640 0.903999270 O5 O 0.661296190 0.210454110 0.921283990 H1 H 0.649096200 0.007633750 0.858128640 H2 H 0.110594980 0.075356370 0.599790070 H3 H -0.069661630 0.276891980 0.564643660 H4 H 0.307749620 0.392415030 0.791665510 H5 H 0.769097560 0.144165770 0.958417500 H6 H 0.645287370 0.281263120 0.933293680 H7 H 0.211890520 -0.076946660 0.588611470 H8 H 0.301040190 -0.009104980 0.536831070 H9 H -0.078350180 -0.020652520 0.604508490 H10 H 0.135759800 0.401762890 0.548721040 H11 H -0.071511260 0.427098370 0.658594550 H12 H -0.271471950 0.378956550 0.574899910 #END data_NPL2016_0K_SOHXAO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.3173 _cell_length_b 24.691 _cell_length_c 8.1149 _cell_angle_alpha 90.0 _cell_angle_beta 94.2701 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250222640 0.460703600 0.332157380 C2 C 0.306444300 0.408677960 0.280805380 C3 C 0.491003650 0.402233150 0.200323320 C4 C 0.621274890 0.446469440 0.168852190 C5 C 0.563720200 0.498943680 0.219572160 C6 C 0.759138110 0.645215490 0.209297130 C7 C 0.697571700 0.696140250 0.262216690 C8 C 0.513307290 0.702288960 0.344447570 C9 C 0.387103010 0.657135010 0.375647490 C10 C 0.447619020 0.606432530 0.323619310 C11 C 0.309459720 0.559384000 0.358888490 C12 C 0.375804180 0.505015580 0.302031720 C13 C 0.695965540 0.545579670 0.186746410 C14 C 0.633499260 0.598998490 0.240067090 C15 C 0.166004690 0.360887080 0.310053190 C16 C 0.276947370 0.762764790 0.468803070 O1 O 0.796514320 0.436798560 0.090883910 O2 O 0.937186260 0.641827490 0.130664430 O3 O 0.469026560 0.753264880 0.391459350 O4 O 0.148700910 0.565416430 0.431244730 O5 O 0.862814500 0.539409300 0.112597910 H1 H 0.108040120 0.467193820 0.396170120 H2 H 0.540167130 0.362681900 0.159681690 H3 H 0.794050320 0.731095320 0.238831170 H4 H 0.243153700 0.660126540 0.438911710 H5 H 0.257211740 0.323368680 0.321850990 H6 H 0.046005060 0.355979790 0.206626640 H7 H 0.082355370 0.366388980 0.421806120 H8 H 0.138253000 0.752348280 0.386094310 H9 H 0.275667790 0.805943940 0.495285620 H10 H 0.273522640 0.740004490 0.584204270 H11 H 0.866533260 0.472022390 0.077210460 H12 H 0.957338640 0.603297830 0.104326320 #END data_NPL2016_0K_SOMKOU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.4303 _cell_length_b 9.1817 _cell_length_c 7.5428 _cell_angle_alpha 108.0094 _cell_angle_beta 102.2666 _cell_angle_gamma 84.6765 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.432043590 0.279522980 0.263150110 O2 O 0.024351000 0.347102360 0.350516760 O3 O 0.195234340 0.416600600 0.705190420 N1 N 0.194210550 0.353480070 0.385465010 C1 C 0.264485250 0.242434930 0.232943940 C2 C 0.267615290 0.370079630 0.574940200 C3 C 0.444765570 0.333677880 0.598195590 C4 C 0.538535200 0.348293140 0.778987710 C5 C 0.705629220 0.324469730 0.802735540 C6 C 0.779978030 0.287377300 0.644822510 C7 C 0.688367330 0.271919830 0.463910510 C8 C 0.520478310 0.294594510 0.441165740 C9 C 0.189114990 0.252487420 0.034457620 C10 C 0.249185620 0.102943870 -0.095622860 C11 C 0.249095110 -0.018037910 0.009590350 C12 C 0.249120940 0.073382350 0.220028770 H1 H -0.014243770 0.442633390 0.326250770 H2 H 0.476632140 0.380111540 0.898014780 H3 H 0.778267180 0.335614090 0.942875760 H4 H 0.910586010 0.269335690 0.662780330 H5 H 0.743789370 0.242078790 0.339892210 H6 H 0.057277890 0.254729100 0.018209280 H7 H 0.225530750 0.356199010 0.014101050 H8 H 0.173767960 0.071193410 -0.237764420 H9 H 0.372522240 0.116811790 -0.110303070 H10 H 0.140939280 -0.087109690 -0.049847130 H11 H 0.353958330 -0.096738100 -0.005330320 H12 H 0.347044420 0.037954170 0.319579130 H13 H 0.134576880 0.062739730 0.259873910 #END data_NPL2016_0K_SOMKOU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3715 _cell_length_b 10.8438 _cell_length_c 12.3544 _cell_angle_alpha 90.0 _cell_angle_beta 115.148 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.496261330 0.617924280 0.087872100 O2 O 0.466035550 0.819534600 -0.158533120 O3 O 0.621487810 0.734868550 -0.104901670 N1 N 0.499497990 0.722592970 -0.076284000 C1 C 0.468304490 0.728024060 0.017995470 C2 C 0.586120650 0.702428650 -0.043682200 C3 C 0.628122660 0.632757550 0.069870920 C4 C 0.714476230 0.603661490 0.114598880 C5 C 0.753173180 0.535147200 0.218756860 C6 C 0.705097450 0.494620200 0.278307110 C7 C 0.619155950 0.523136630 0.235111460 C8 C 0.581030720 0.592696950 0.130968060 C9 C 0.370646420 0.728613920 -0.033919560 C10 C 0.348678000 0.820281640 0.043338640 C11 C 0.417739360 0.919566490 0.073152310 C12 C 0.498826450 0.845403820 0.097951620 H1 H 0.431423200 0.779999000 -0.233462850 H2 H 0.749217150 0.635462570 0.065029720 H3 H 0.820134920 0.512654380 0.253475590 H4 H 0.735009240 0.440828120 0.359567600 H5 H 0.581004990 0.492958390 0.280272340 H6 H 0.347668890 0.635087730 -0.034140690 H7 H 0.345155040 0.761861200 -0.125793290 H8 H 0.353896130 0.775244600 0.125492090 H9 H 0.284211550 0.856682740 -0.002330200 H10 H 0.403275330 0.978460410 -0.004979710 H11 H 0.423700940 0.978514770 0.147923320 H12 H 0.545679190 0.897157880 0.079423470 H13 H 0.528897730 0.815662700 0.191222190 #END data_NPL2016_0K_SUCACB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.6145 _cell_length_b 8.4857 _cell_length_c 5.157 _cell_angle_alpha 90.0 _cell_angle_beta 90.9778 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086765180 0.931900620 0.982155890 C2 C 0.259834790 0.962495200 0.767426060 C3 C -0.085993130 1.068224190 1.016936740 C4 C -0.259484300 1.037463020 1.231206570 O1 O 0.247780620 1.068427940 0.612241510 O2 O 0.434649040 0.852945260 0.766282900 O3 O -0.248832190 0.930664990 1.384868420 O4 O -0.433032530 1.147865820 1.233688770 H1 H -0.008798130 0.822810130 0.935933470 H2 H 0.186248340 0.907190440 1.161285100 H3 H 0.534655420 0.873699160 0.619044210 H4 H 0.009531920 1.177261640 1.063631310 H5 H -0.185150740 1.093102010 0.837665150 H6 H -0.533895240 1.126551640 1.380010130 #END data_NPL2016_0K_SUCACB07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.6253 _cell_length_b 7.2624 _cell_length_c 5.906 _cell_angle_alpha 109.5578 _cell_angle_beta 97.6896 _cell_angle_gamma 101.552 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.411959740 0.215465800 0.473026560 O2 O 0.552641950 0.152301170 0.798058090 O3 O 0.587820870 0.784453080 1.526975710 O4 O 0.447986620 0.847987520 1.201863920 C1 C 0.476727650 0.260832180 0.716901530 C2 C 0.439669680 0.459799770 0.866701970 C3 C 0.523192440 0.739129920 1.283093300 C4 C 0.560002680 0.540018050 1.133356910 H1 H 0.434965470 0.085104750 0.385678960 H2 H 0.269637880 0.435965510 0.855922640 H3 H 0.481681030 0.568831890 0.779768120 H4 H 0.566712420 0.915703190 1.614239070 H5 H 0.730032790 0.563853020 1.144099040 H6 H 0.517997680 0.431038290 1.220356630 O5 O 0.893708120 0.234655880 0.473323890 O6 O 1.048864760 0.372619380 0.231211100 O7 O 1.104810830 -0.235139200 -0.474886040 O8 O 0.952405950 -0.372951500 -0.231008920 C5 C 0.969393200 0.224459510 0.269141540 C6 C 0.938831930 0.007736480 0.101322560 C7 C 1.030677040 -0.224852920 -0.269749850 C8 C 1.061201940 -0.008086260 -0.102010850 H7 H 0.912275850 0.376208560 0.570833180 H8 H 0.769556350 -0.058603230 0.023943960 H9 H 0.983712400 -0.078280330 0.210898480 H10 H 1.086145060 -0.376695330 -0.572465270 H11 H 1.230487000 0.058142010 -0.024503740 H12 H 1.016462400 0.077965800 -0.211569390 #END data_NPL2016_0K_SULAMD04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9894 _cell_length_b 9.3343 _cell_length_c 9.699 _cell_angle_alpha 90.0 _cell_angle_beta 112.3067 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253974340 0.752452400 0.306730860 C2 C 0.249702640 0.621773840 0.235327810 C3 C 0.389406740 0.543394240 0.267397950 C4 C 0.536062530 0.593065060 0.373430300 C5 C 0.538048490 0.724691780 0.443981800 C6 C 0.397998670 0.803609980 0.411349030 N1 N -0.053985730 0.745804350 0.309723580 N2 N 0.676814410 0.517434180 0.399022770 O1 O -0.002218250 0.873770740 0.107794850 O2 O 0.110903780 0.970801070 0.374091650 S1 S 0.073164240 0.852637070 0.268332170 H1 H 0.138391470 0.583201890 0.151522660 H2 H 0.386885620 0.443411890 0.209666700 H3 H 0.650308600 0.764878520 0.525213460 H4 H 0.398856830 0.904507320 0.466590070 H5 H -0.016422300 0.719192390 0.418851840 H6 H -0.091915860 0.661472770 0.239531810 H7 H 0.667733660 0.409599790 0.395511590 H8 H 0.774428800 0.550192000 0.486557420 #END data_NPL2016_0K_SULAMD08 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 14.6257 _cell_length_b 5.6068 _cell_length_c 18.4537 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.899109210 0.220612410 0.559794200 O1 O 0.842397170 0.012187560 0.545917270 O2 O 0.996554930 0.224612650 0.543301280 N1 N 0.861534840 0.455285130 0.873557980 N2 N 0.854875410 0.445363430 0.510889570 C1 C 0.870742370 0.400512800 0.800902610 C2 C 0.838106270 0.183291230 0.773197230 C3 C 0.844584220 0.132300620 0.699873610 C4 C 0.883244880 0.298398940 0.652856280 C5 C 0.918116450 0.512560910 0.679729750 C6 C 0.910975660 0.564643420 0.752761560 H1 H 0.845802050 0.316781970 0.906064490 H2 H 0.906001040 0.572528060 0.895207500 H3 H 0.789376190 0.483648300 0.524446080 H4 H 0.895789350 0.590889520 0.509891490 H5 H 0.807746260 0.053873790 0.809652320 H6 H 0.819416930 -0.034817890 0.678373310 H7 H 0.951001730 0.638876380 0.643746040 H8 H 0.937000460 0.732507740 0.773398220 #END data_NPL2016_0K_SUQFIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.4684 _cell_length_b 6.6714 _cell_length_c 16.508 _cell_angle_alpha 90.0 _cell_angle_beta 96.9284 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.059301480 0.259620810 0.028703520 O1 O 0.786760620 -0.478377060 0.147312530 O2 O 1.105857120 0.117071650 0.246634210 C1 C 0.812012700 -0.126831200 0.167517060 C2 C 0.895352350 0.019646990 0.195611890 C3 C 1.032031480 -0.018204670 0.222806040 C4 C 1.077862120 -0.228691280 0.220532310 C5 C 0.997424160 -0.377603070 0.195089580 C6 C 0.859446650 -0.340136340 0.168035240 C7 C 0.676652600 -0.098708650 0.138392840 C8 C 0.620773610 0.078685700 0.117556200 C9 C 0.483740990 0.116325560 0.096058620 C10 C 0.389488620 -0.033844400 0.096015830 C11 C 0.260201340 0.009171740 0.075423260 C12 C 0.222981420 0.204860490 0.054520180 C13 C 0.313478700 0.357056160 0.053973610 C14 C 0.442764290 0.311649860 0.074604480 H1 H 0.865597190 0.174552170 0.199729640 H2 H 1.179069340 -0.252530830 0.240907070 H3 H 1.027422820 -0.532851840 0.193229700 H4 H 0.620667660 -0.235720010 0.134167640 H5 H 0.681231200 0.211329330 0.118243380 H6 H 0.417265000 -0.186094240 0.112571730 H7 H 0.188211000 -0.107129910 0.075592250 H8 H 0.283018890 0.508180480 0.037640960 H9 H 0.513696040 0.429957750 0.074187040 #END data_NPL2016_0K_SUQFIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.9572 _cell_length_b 5.6264 _cell_length_c 21.5152 _cell_angle_alpha 77.6782 _cell_angle_beta 96.7719 _cell_angle_gamma 101.3438 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.772407920 0.769706120 0.466980250 O1 O 0.698190470 -0.212141650 0.181863130 O2 O 1.571811280 0.258379930 0.055876710 C1 C 0.899390630 -0.102973650 0.153629750 C2 C 1.073552380 0.126800780 0.172130460 C3 C 1.293359290 0.241322860 0.138592540 C4 C 1.371909450 0.151513740 0.085232530 C5 C 1.198513510 -0.075733670 0.067951210 C6 C 0.979452140 -0.193166330 0.099844150 C7 C 0.984143690 0.204276940 0.225423750 C8 C 1.112977600 0.397579220 0.251638520 C9 C 1.023820900 0.481728190 0.304140100 C10 C 0.796414920 0.354369280 0.338308100 C11 C 0.719222710 0.441645680 0.387875210 C12 C 0.869983720 0.659251630 0.404201650 C13 C 1.096540660 0.789354100 0.371664570 C14 C 1.171760130 0.699515400 0.322126240 H1 H 1.425699700 0.407873380 0.149202500 H2 H 1.260888760 -0.138166140 0.028415950 H3 H 0.848321110 -0.359073420 0.088501920 H4 H 0.796546560 0.090789710 0.243753020 H5 H 1.300871810 0.508347550 0.232292680 H6 H 0.678598410 0.184615050 0.326226640 H7 H 0.544161570 0.342537410 0.413976990 H8 H 1.211774810 0.957661020 0.385011450 H9 H 1.348596000 0.800392300 0.296660680 #END data_NPL2016_0K_SUQWIK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4869 _cell_length_b 5.7315 _cell_length_c 16.482 _cell_angle_alpha 90.0 _cell_angle_beta 104.664 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.053471640 0.416589650 0.109516630 N1 N 0.087892360 0.792845550 0.059941900 N2 N 0.118943950 1.133112790 0.013411680 C1 C 0.126516620 0.771100300 0.128020910 C2 C 0.129863780 0.595077030 0.186525990 C3 C 0.090718020 0.414248820 0.171641830 C4 C 0.096716500 0.227201770 0.232888130 C5 C 0.136350770 0.219838740 0.300796850 C6 C 0.175191690 0.395048170 0.317441410 C7 C 0.172344230 0.583793830 0.260646170 C8 C 0.210960320 0.751735740 0.279610030 C9 C 0.250431560 0.733560470 0.350643590 C10 C 0.253047320 0.546585810 0.406234300 C11 C 0.215557250 0.379777740 0.389318350 C12 C 0.082318250 0.974815220 0.002129590 C13 C 0.038819470 0.983479560 -0.064229190 C14 C 0.033974490 1.166030960 -0.120765170 C15 C 0.072034540 1.332970390 -0.109794270 C16 C 0.113535810 1.307744450 -0.041741300 H1 H 0.061107400 0.663551580 0.054323210 H2 H 0.154692430 0.906204960 0.134234200 H3 H 0.067615830 0.095013600 0.220837160 H4 H 0.139767480 0.077814020 0.345499790 H5 H 0.210280310 0.899836430 0.238614500 H6 H 0.279494520 0.866175500 0.363204860 H7 H 0.284006750 0.533345370 0.461768360 H8 H 0.216754370 0.233591780 0.431586840 H9 H 0.069626440 1.478166850 -0.152594700 H10 H 0.010155930 0.850339220 -0.070375380 H11 H 0.000871440 1.178348780 -0.172838620 H12 H 0.144083460 1.433345510 -0.030613390 #END data_NPL2016_0K_SUQWIK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5857 _cell_length_b 18.1025 _cell_length_c 24.8246 _cell_angle_alpha 90.0 _cell_angle_beta 91.6672 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.196441330 0.606117650 0.784724120 N1 N -0.098348120 0.566364880 0.708790010 N2 N -0.345553440 0.537410980 0.634381530 C1 C 0.310271830 0.547469400 0.777786490 C2 C 0.530568500 0.533277980 0.808598790 C3 C 0.656219540 0.470239080 0.802392310 C4 C 0.581341640 0.412885600 0.765376000 C5 C 0.716423500 0.347732460 0.761043640 C6 C 0.645360910 0.291960030 0.726119780 C7 C 0.434358890 0.300709170 0.694949470 C8 C 0.298742780 0.364396250 0.698717710 C9 C 0.368501730 0.422472610 0.733484170 C10 C 0.232305900 0.490896610 0.738700990 C11 C 0.038732350 0.505934910 0.704457630 C12 C -0.290763700 0.584334790 0.674242850 C13 C -0.417349390 0.649898000 0.683100760 C14 C -0.608679450 0.666435620 0.648454640 C15 C -0.668160300 0.617849590 0.606533550 C16 C -0.530712170 0.554337400 0.601473940 H1 H -0.039120710 0.601058540 0.739502460 H2 H 0.587159050 0.575958710 0.836763630 H3 H 0.820085510 0.461161860 0.826079130 H4 H 0.878433530 0.341922790 0.785852460 H5 H 0.750568270 0.241945570 0.723070470 H6 H 0.375262770 0.257130400 0.667726010 H7 H 0.134902830 0.368465930 0.674534990 H8 H -0.016128590 0.469081860 0.672088870 H9 H -0.365095610 0.686036190 0.716161150 H10 H -0.710571480 0.716654320 0.654034740 H11 H -0.816339850 0.628827410 0.578632650 H12 H -0.570217150 0.514899660 0.569480290 O2 O 0.388539420 0.073503110 0.546408620 N3 N 0.663786650 0.141634700 0.481704390 N4 N 0.917497270 0.203299440 0.423570800 C17 C 0.279061470 0.132875540 0.553355470 C18 C 0.078349770 0.135478270 0.589267730 C19 C -0.044015270 0.198577430 0.597661740 C20 C 0.014818580 0.267329230 0.571981520 C21 C -0.118141180 0.331507380 0.582192790 C22 C -0.063846040 0.397876190 0.557946030 C23 C 0.126988730 0.400736430 0.522681540 C24 C 0.259892700 0.338133150 0.512109160 C25 C 0.208567760 0.269774300 0.536257900 C26 C 0.343538330 0.202110330 0.526463110 C27 C 0.533817250 0.201996610 0.492089020 C28 C 0.858630680 0.140430100 0.447786540 C29 C 0.982378870 0.073872500 0.440827520 C30 C 1.175273550 0.073881740 0.407019540 C31 C 1.238951510 0.139297540 0.381386320 C32 C 1.103953860 0.202145900 0.391143770 H13 H 0.610875990 0.094634340 0.501542690 H14 H 0.033145860 0.083992910 0.608727820 H15 H -0.193337780 0.198731100 0.624714360 H16 H -0.265218000 0.327977690 0.609668580 H17 H -0.167271760 0.447043010 0.566070340 H18 H 0.171794050 0.452416500 0.503355000 H19 H 0.405820110 0.342863750 0.484584230 H20 H 0.591112270 0.251071510 0.471225820 H21 H 0.927027840 0.024321210 0.461509630 H22 H 1.275125760 0.023456110 0.400688270 H23 H 1.388498330 0.141543200 0.354686860 H24 H 1.146690170 0.254324700 0.372114250 #END data_NPL2016_0K_SUWMIG02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 4.3429 _cell_length_b 12.2388 _cell_length_c 14.6482 _cell_angle_alpha 90.0 _cell_angle_beta 89.6197 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.438092510 0.350133190 0.809648580 O2 O 0.683656770 0.471456660 0.895047180 O3 O 0.168352400 0.233648460 0.725980080 O4 O 1.563874150 -0.350149470 1.189706680 O5 O 1.318883840 -0.471447510 1.104125320 O6 O 1.826847150 -0.233837460 1.275387450 C1 C 0.637369940 0.376823350 0.879741660 C2 C 0.775832400 0.285152240 0.930495480 C3 C 0.967209660 0.306524520 1.003259700 C4 C 1.104090090 0.220771680 1.050952610 C5 C 1.055633830 0.111951220 1.027156550 C6 C 0.858970240 0.088059380 0.952039660 C7 C 1.200941420 0.021374700 1.076352240 C8 C 1.393627290 0.038412600 1.150656220 C9 C 1.534835490 -0.048135920 1.196192490 C10 C 1.485271410 -0.154471880 1.168390380 C11 C 0.360718910 0.244890990 0.783351750 C12 C 0.717314710 0.176055490 0.904347750 C13 C 1.364860790 -0.376820270 1.119532360 C14 C 1.226304910 -0.285113040 1.068865240 C15 C 1.035411210 -0.306478790 0.995984200 C16 C 0.898508920 -0.220734080 0.948297720 C17 C 0.946156020 -0.111931560 0.972294540 C18 C 1.143169660 -0.088035340 1.047326980 C19 C 0.800152930 -0.021373950 0.923266940 C20 C 0.605552060 -0.038474600 0.849416340 C21 C 0.465551940 0.048094340 0.803591860 C22 C 0.520453120 0.154569230 0.830107970 C23 C 1.639386280 -0.244946170 1.216582790 C24 C 1.285392820 -0.176022800 1.094882360 H1 H 1.009814270 0.390617560 1.022233890 H2 H 1.252370340 0.241091410 1.107400860 H3 H 1.438791760 0.120336500 1.174557550 H4 H 1.686427490 -0.033236200 1.253204260 H5 H 0.992995970 -0.390570580 0.976969980 H6 H 0.750886070 -0.241044000 0.891697140 H7 H 0.557467070 -0.120473350 0.826211910 H8 H 0.311824920 0.033138890 0.747097950 #END data_NPL2016_0K_SUWMIG03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 5.3931 _cell_length_b 19.6781 _cell_length_c 7.3221 _cell_angle_alpha 90.0 _cell_angle_beta 98.0702 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.800346480 0.693229620 0.662597890 O2 O 1.034278860 0.778263530 0.789339060 O3 O 0.562421350 0.611192310 0.523359630 O4 O 2.200563110 0.306762670 1.336123320 O5 O 1.964083710 0.221700370 1.212395200 O6 O 2.440799380 0.388829090 1.472837340 C1 C 1.011645400 0.718004260 0.772002450 C2 C 1.192165380 0.667350120 0.859767390 C3 C 1.403352090 0.688890190 0.973813250 C4 C 1.575680650 0.641647550 1.058155940 C5 C 1.542358990 0.571987190 1.031141860 C6 C 1.324780390 0.548619020 0.914322830 C7 C 1.722880070 0.521997520 1.118860090 C8 C 1.940049470 0.541072790 1.233426910 C9 C 2.111098070 0.493198760 1.316107910 C10 C 2.068053890 0.424643260 1.286308080 C11 C 0.749176180 0.625225910 0.624838680 C12 C 1.149491670 0.597194890 0.828934080 C13 C 1.987798520 0.281971980 1.228489260 C14 C 1.807597030 0.332654230 1.140479160 C15 C 1.596998050 0.311128940 1.025754000 C16 C 1.424860050 0.358375630 0.941208830 C17 C 1.457922470 0.428027850 0.968554290 C18 C 1.675298880 0.451389220 1.085603610 C19 C 1.277395600 0.478014700 0.880851140 C20 C 1.060477670 0.458934330 0.766007380 C21 C 0.889454730 0.506801270 0.683279330 C22 C 0.931873590 0.575343430 0.713805370 C23 C 2.252250290 0.374773420 1.373411310 C24 C 1.850463120 0.402806750 1.171130700 H1 H 1.432546710 0.742834460 0.996279900 H2 H 1.738194770 0.660662680 1.146483310 H3 H 2.279291890 0.508990390 1.404234150 H4 H 1.980976960 0.594173680 1.260347580 H5 H 1.567922240 0.257188170 1.003145100 H6 H 1.262629410 0.339368130 0.852555340 H7 H 0.721790160 0.491018180 0.594531040 H8 H 1.019931050 0.405839820 0.738671280 #END data_NPL2016_0K_TALJIZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.7244 _cell_length_b 12.4463 _cell_length_c 5.832 _cell_angle_alpha 90.0 _cell_angle_beta 100.1366 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.087142270 0.829889350 0.326187910 N1 N 0.514835550 1.210009440 0.906484380 C1 C 0.276576370 1.082644920 0.579147910 C2 C 0.202964040 1.049607360 0.700981010 C3 C 0.138867260 0.965712320 0.620603650 C4 C 0.147999560 0.912541410 0.415002470 C5 C 0.221582490 0.943824660 0.291501380 C6 C 0.284470340 1.028090090 0.373409630 C7 C 0.347907110 1.171237910 0.670587770 C8 C 0.443505010 1.126627350 0.816256670 C9 C 0.560685580 1.258777680 0.724983160 C10 C 0.589934200 1.168596350 1.093299230 H1 H 0.051128400 0.804876920 0.443231850 H2 H 0.194959190 1.090510430 0.860917390 H3 H 0.081334780 0.942163030 0.716723830 H4 H 0.227957570 0.901668930 0.132375970 H5 H 0.341147360 1.052068130 0.275369680 H6 H 0.365342740 1.217708770 0.523990200 H7 H 0.314345860 1.226850740 0.779150930 H8 H 0.476275850 1.066660400 0.711873650 H9 H 0.602873040 1.200122660 0.638421690 H10 H 0.611580040 1.321998140 0.800622080 H11 H 0.504959660 1.295729300 0.591981460 H12 H 0.640965370 1.233005140 1.161666300 H13 H 0.555050180 1.138613000 1.235248880 H14 H 0.634041210 1.102552710 1.035992300 H15 H 0.423901820 1.083237550 0.964751140 #END data_NPL2016_0K_TALJIZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.0985 _cell_length_b 17.244 _cell_length_c 6.1665 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.374912020 0.369827750 0.329268190 N1 N -0.446945540 0.363854540 -0.045546210 C1 C -0.073444760 0.404374050 0.215949940 C2 C -0.021327650 0.371943350 0.408926530 C3 C 0.127845190 0.360209200 0.444717670 C4 C 0.229046590 0.380967950 0.285260870 C5 C 0.179514430 0.413877620 0.091846430 C6 C 0.029772190 0.424879270 0.058335860 C7 C -0.235834710 0.414234640 0.174708380 C8 C -0.297497310 0.349221800 0.030546650 C9 C -0.454053130 0.428091060 -0.198588120 C10 C -0.509588080 0.293755130 -0.139652230 H1 H 0.430741660 0.376491460 0.198046550 H2 H -0.099174410 0.355554070 0.534093840 H3 H 0.167785980 0.335153420 0.594574380 H4 H 0.257991840 0.431118650 -0.031795260 H5 H -0.007191450 0.450488910 -0.092864020 H6 H -0.296954390 0.415467570 0.327205760 H7 H -0.253925820 0.470236850 0.096106550 H8 H -0.221914760 0.340155830 -0.107965410 H9 H -0.297592400 0.295189200 0.123366840 H10 H -0.432899640 0.483232830 -0.117672430 H11 H -0.564806710 0.431433620 -0.266179680 H12 H -0.375816870 0.421702660 -0.334837280 H13 H -0.512567200 0.247750390 -0.017920130 H14 H -0.622374440 0.304937610 -0.191727960 H15 H -0.447108910 0.272251800 -0.281390280 #END data_NPL2016_0K_TAPZIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.1346 _cell_length_b 17.418 _cell_length_c 14.8241 _cell_angle_alpha 90.0 _cell_angle_beta 125.4617 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.511041770 0.253649840 0.638497870 O2 O 0.008879090 0.285033710 0.652053900 C1 C 0.336096390 0.243702070 0.598890120 C2 C 0.263091750 0.271496670 0.649936700 C3 C 0.074880050 0.259666700 0.605983990 C4 C -0.033672040 0.214424460 0.501140070 C5 C -0.213260050 0.200399030 0.453915590 C6 C -0.318030920 0.157920600 0.355297500 C7 C -0.242405060 0.129643750 0.304347820 C8 C -0.058763680 0.142742370 0.350049450 C9 C 0.023234740 0.114455560 0.299617430 C10 C 0.201788710 0.128291030 0.346087910 C11 C 0.306538890 0.170909480 0.444844340 C12 C 0.231606440 0.199384490 0.496592620 C13 C 0.046757630 0.185793720 0.449951640 H1 H 0.566755730 0.286901330 0.702234120 H2 H 0.342621950 0.304039650 0.726346410 H3 H -0.270339410 0.223107520 0.495211680 H4 H -0.458663600 0.147531220 0.319551150 H5 H -0.322691240 0.096859350 0.228266230 H6 H -0.057518940 0.081676370 0.223576360 H7 H 0.263244360 0.106488790 0.306967010 H8 H 0.446968620 0.181721740 0.481054100 O3 O 0.218813570 0.344753760 0.861433180 O4 O -0.346218290 0.357003040 0.806162360 C14 C 0.107182600 0.367693580 0.888641700 C15 C -0.069389360 0.348768680 0.829085880 C16 C -0.186427230 0.373985330 0.860265590 C17 C -0.100126790 0.421866680 0.962628970 C18 C -0.201372760 0.448082030 0.998219130 C19 C -0.122998710 0.493198010 1.094353410 C20 C 0.056628740 0.511883230 1.154489280 C21 C 0.165156980 0.486166540 1.120832920 C22 C 0.350562450 0.504418600 1.180875900 C23 C 0.452022480 0.478582940 1.145859850 C24 C 0.373277740 0.433424190 1.049496230 C25 C 0.193021330 0.414347180 0.988745970 C26 C 0.085112550 0.440482800 1.023406920 H9 H 0.149785350 0.316844630 0.792562840 H10 H -0.131415990 0.313780200 0.754967870 H11 H -0.342436810 0.432783940 0.949822040 H12 H -0.204663230 0.513207690 1.120918730 H13 H 0.117659930 0.546669320 1.228686060 H14 H 0.411053390 0.539198070 1.255032720 H15 H 0.593501090 0.492823200 1.192222350 H16 H 0.453639280 0.413265340 1.022215600 O5 O 0.517757830 0.134010200 0.858519410 O6 O 0.023429120 0.168169630 0.879280620 C27 C 0.343695970 0.124359070 0.821182790 C28 C 0.273798480 0.153323670 0.873463680 C29 C 0.086760550 0.141558250 0.832273540 C30 C -0.023874190 0.094622590 0.729241350 C31 C -0.202414260 0.080410050 0.684802500 C32 C -0.309064110 0.036308660 0.587968190 C33 C -0.236366430 0.006600430 0.536003580 C34 C -0.053898720 0.019841500 0.578856650 C35 C 0.025076290 -0.009864630 0.527286590 C36 C 0.202513790 0.004219410 0.570920340 C37 C 0.309113300 0.048507510 0.667850940 C38 C 0.237190940 0.078332380 0.720688360 C39 C 0.053537540 0.064534060 0.676964310 H17 H 0.572339870 0.171075040 0.917794690 H18 H 0.355040220 0.186850320 0.948794550 H19 H -0.257176790 0.104254240 0.726863680 H20 H -0.448827180 0.025794940 0.554403100 H21 H -0.318115760 -0.027436390 0.461286130 H22 H -0.057113790 -0.043912090 0.452636000 H23 H 0.261640450 -0.018653820 0.530929110 H24 H 0.448617180 0.059561160 0.701790600 O7 O 0.230570150 0.231466540 0.084308750 O8 O -0.335219890 0.234058480 0.028742160 C40 C 0.117680780 0.251372470 0.111963340 C41 C -0.057945620 0.230817530 0.051708110 C42 C -0.176113630 0.252275690 0.083691060 C43 C -0.091691870 0.297635260 0.188158340 C44 C -0.193968310 0.320068840 0.224771290 C45 C -0.117312340 0.362705200 0.322934940 C46 C 0.061630700 0.382711840 0.384070090 C47 C 0.171161470 0.360860510 0.349413410 C48 C 0.355872430 0.380604910 0.410403260 C49 C 0.458270370 0.358634720 0.374284590 C50 C 0.381203670 0.316019320 0.275831900 C51 C 0.201732410 0.295503770 0.214188260 C52 C 0.092864270 0.317667660 0.249942270 H25 H 0.160230560 0.209910600 0.010782160 H26 H -0.118337890 0.197296510 -0.023612890 H27 H -0.334464160 0.303777710 0.175570170 H28 H -0.199759620 0.379754580 0.350279460 H29 H 0.121330750 0.415605980 0.459825340 H30 H 0.415056670 0.413451980 0.486145480 H31 H 0.599186120 0.374023040 0.421357190 H32 H 0.462220520 0.298971520 0.247610430 #END data_NPL2016_0K_TAPZIT02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2246 _cell_length_b 15.7676 _cell_length_c 12.837 _cell_angle_alpha 90.0 _cell_angle_beta 94.0133 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.360170370 0.701470100 0.076044760 O2 O -0.145343130 0.690910580 0.119413760 C1 C 0.250590610 0.660585500 0.091233620 C2 C 0.108794310 0.700396360 0.096739040 C3 C -0.012440740 0.655201290 0.113367910 C4 C -0.009503240 0.563424740 0.127495770 C5 C -0.133337910 0.517517780 0.144603910 C6 C -0.126647980 0.428889080 0.157945370 C7 C 0.003253410 0.386716160 0.154042150 C8 C 0.132728490 0.431476950 0.136552090 C9 C 0.268368670 0.390042730 0.131952380 C10 C 0.392080860 0.435322650 0.114798710 C11 C 0.385231020 0.523790050 0.101553700 C12 C 0.255051200 0.566565520 0.105499810 C13 C 0.126396710 0.521092670 0.123102210 H1 H 0.105129350 0.768721100 0.086853430 H2 H -0.138501720 0.750574860 0.104136120 H3 H -0.235853160 0.550421370 0.147655020 H4 H -0.224967300 0.394168600 0.171305260 H5 H 0.008472590 0.318490860 0.164271830 H6 H 0.273128440 0.321800880 0.142194810 H7 H 0.495222160 0.402917610 0.111436850 H8 H 0.481335460 0.560524740 0.087982080 O3 O 0.137985850 0.357685030 0.418095200 O4 O 0.642528080 0.368903540 0.371132100 C14 C 0.247217510 0.398776780 0.402570400 C15 C 0.388885740 0.359110200 0.395590910 C16 C 0.509857460 0.404569340 0.379062910 C17 C 0.506502510 0.496400880 0.365568840 C18 C 0.630002170 0.542546400 0.348230640 C19 C 0.622924110 0.631218280 0.335443580 C20 C 0.493000490 0.673215660 0.340243260 C21 C 0.363897700 0.628225030 0.358136720 C22 C 0.228284030 0.669481330 0.363807050 C23 C 0.104959720 0.623982570 0.381401770 C24 C 0.112190010 0.535469040 0.394034650 C25 C 0.242355670 0.492857250 0.389026690 C26 C 0.370603400 0.538556030 0.370943030 H9 H 0.392687670 0.290692640 0.404367270 H10 H 0.637936450 0.310406320 0.392471580 H11 H 0.732547820 0.509779960 0.344566290 H12 H 0.720967880 0.666119260 0.321829570 H13 H 0.487489550 0.741476860 0.330470850 H14 H 0.223230920 0.737764140 0.354051710 H15 H 0.001837440 0.656255600 0.385591790 H16 H 0.016396030 0.498564190 0.407939510 #END data_NPL2016_0K_TAZPEN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.7951 _cell_length_b 4.8717 _cell_length_c 15.3132 _cell_angle_alpha 90.0 _cell_angle_beta 103.8917 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181671890 0.782961810 0.056533590 C2 C 0.373300010 0.662117920 0.078555850 C3 C 0.405528060 0.462507500 0.144541750 C4 C 0.250309730 0.386251100 0.187207140 C5 C 0.060724310 0.505677760 0.165469610 C6 C 0.022758120 0.710084830 0.098406060 C7 C -0.181561360 1.217222020 -0.056565050 C8 C -0.373413590 1.337633010 -0.078447250 C9 C -0.405346470 1.537165140 -0.144488330 C10 C -0.250265010 1.613569640 -0.187198680 C11 C -0.060623690 1.494378540 -0.165510220 C12 C -0.022647410 1.290063450 -0.098436750 N1 N 0.098026900 0.982434890 -0.004069990 N2 N -0.149450930 0.856887280 0.065328290 N3 N -0.097848020 1.017762830 0.004050790 N4 N 0.149584480 1.143303750 -0.065358750 H1 H 0.489471790 0.723662460 0.045071220 H2 H 0.551730470 0.362324530 0.164114720 H3 H 0.282192250 0.228695470 0.238622490 H4 H -0.057265170 0.446678690 0.198258760 H5 H -0.489508430 1.276025550 -0.044941630 H6 H -0.551537320 1.637400150 -0.164112580 H7 H -0.282373490 1.771094140 -0.238618690 H8 H 0.057310690 1.553437300 -0.198322520 #END data_NPL2016_0K_TAZPEN10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 11.9712 _cell_length_b 5.7061 _cell_length_c 14.4169 _cell_angle_alpha 90.0 _cell_angle_beta 96.9455 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229869720 0.489018040 0.065987050 C2 C 0.166305390 0.657010060 0.106448520 C3 C 0.225566740 0.824598320 0.161368470 C4 C 0.344787700 0.823888930 0.175327170 C5 C 0.407645170 0.657737480 0.135315860 C6 C 0.349905880 0.484160330 0.078851610 C7 C 0.270120410 0.010881470 -0.065949260 C8 C 0.333824320 -0.156952600 -0.106388160 C9 C 0.274465790 -0.324396080 -0.161340630 C10 C 0.155253620 -0.323765380 -0.175328030 C11 C 0.092349830 -0.157734020 -0.135308540 C12 C 0.150086400 0.015767680 -0.078818900 N1 N 0.200396940 0.301572390 0.008901210 N2 N 0.392022150 0.303406600 0.032181290 N3 N 0.299581560 0.198313830 -0.008841520 N4 N 0.107963810 0.196496010 -0.032137590 H1 H 0.075337230 0.654085860 0.094809410 H2 H 0.180304250 0.959091200 0.194423510 H3 H 0.387726520 0.958755010 0.218964650 H4 H 0.498675740 0.657974300 0.146195090 H5 H 0.424786070 -0.153997430 -0.094734220 H6 H 0.319701340 -0.458875920 -0.194434780 H7 H 0.112369890 -0.458626580 -0.219002250 H8 H 0.001319710 -0.157995890 -0.146203800 #END data_NPL2016_0K_TCLOBQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9515 _cell_length_b 8.1996 _cell_length_c 6.3808 _cell_angle_alpha 89.5663 _cell_angle_beta 91.0707 _cell_angle_gamma 90.6076 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.474255350 0.706106690 0.417400050 Cl2 Cl 0.358730360 1.036706330 0.202855140 Cl3 Cl 0.026572680 0.705245080 -0.418221250 Cl4 Cl 0.140729820 1.036379570 -0.204122890 C1 C 0.352938280 0.710353310 0.190953240 C2 C 0.302192180 0.850469750 0.096698260 C3 C 0.305521500 0.549736960 0.102018640 C4 C 0.147874350 0.709997500 -0.191771350 C5 C 0.197990970 0.850374520 -0.097800210 C6 C 0.195934110 0.549555620 -0.102588200 O1 O 0.347114550 0.421867970 0.179374880 O2 O 0.154832920 0.421541460 -0.179779670 #END data_NPL2016_0K_TCLOBQ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.9302 _cell_length_b 16.3919 _cell_length_c 8.6564 _cell_angle_alpha 90.0 _cell_angle_beta 93.3661 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904565240 0.728056160 0.813446990 C2 C 1.105157310 0.719018860 0.706718210 C3 C 1.173351060 0.635265060 0.665766000 C4 C 1.064080320 0.569544040 0.719817240 C5 C 0.873261780 0.578064940 0.821344310 C6 C 0.797851260 0.652002900 0.865550210 O1 O 0.844330260 0.795134490 0.849236620 O2 O 1.196400710 0.779352710 0.661885330 Cl1 Cl 1.395999910 0.627698460 0.547439260 Cl2 Cl 1.145783670 0.472237480 0.670921950 Cl3 Cl 0.746543010 0.490035300 0.883344270 Cl4 Cl 0.576258320 0.664106380 0.983579310 #END data_NPL2016_0K_TEBGAI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.5091 _cell_length_b 6.1891 _cell_length_c 13.4142 _cell_angle_alpha 90.0 _cell_angle_beta 107.2225 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.277325480 0.619558600 0.832447370 N2 N 0.258744860 0.370076360 1.071457140 N3 N 0.723722030 -0.619280180 1.167944430 N4 N 0.740643390 -0.370173910 0.928466080 C1 C 0.234547110 0.588181270 0.918106560 C2 C 0.134606360 0.725108960 0.945151900 C3 C 0.077823150 0.899862780 0.881005120 C4 C 0.122144090 0.933083560 0.792166310 C5 C 0.222089480 0.788065540 0.771646200 C6 C 0.297500960 0.397914780 0.984011700 C7 C 0.391606610 0.256531450 0.953621770 C8 C 0.449835480 0.077195120 1.015191460 C9 C 0.408576240 0.050109620 1.106420060 C10 C 0.314224470 0.199180560 1.130417850 C11 C 0.765733760 -0.587945980 1.081975630 C12 C 0.865026980 -0.725091810 1.054304360 C13 C 0.921832180 -0.900296990 1.118122090 C14 C 0.878300210 -0.933546880 1.207292770 C15 C 0.779076220 -0.788141910 1.228465690 C16 C 0.702537580 -0.397610800 1.016194390 C17 C 0.608819860 -0.255952350 1.046843920 C18 C 0.550149800 -0.076963200 0.985139570 C19 C 0.590725740 -0.050355980 0.893609040 C20 C 0.684863600 -0.199512920 0.869439190 H1 H 0.104463080 0.691157970 1.015173760 H2 H 0.000113390 1.008566580 0.899985310 H3 H 0.080685550 1.067330370 0.739951140 H4 H 0.259487530 0.808131010 0.703136970 H5 H 0.416214000 0.292891980 0.881903600 H6 H 0.448196050 -0.084133560 1.158739880 H7 H 0.281533320 0.179753040 1.200920290 H8 H 0.894549950 -0.691063280 0.984052260 H9 H 0.998982260 -1.009303740 1.098661960 H10 H 0.919829090 -1.068124040 1.259273830 H11 H 0.742352750 -0.808204060 1.297266110 H12 H 0.584780980 -0.291848180 1.118816620 H13 H 0.550648020 0.083496930 0.841138030 H14 H 0.717047930 -0.180435570 0.798714670 #END data_NPL2016_0K_TEBGAI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 7.4116 _cell_length_b 11.3176 _cell_length_c 9.2309 _cell_angle_alpha 90.0 _cell_angle_beta 89.7798 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.481858670 0.739374560 0.494784210 N2 N 0.393020240 0.996215630 0.274559330 N3 N -0.479527650 1.262153280 0.506881010 N4 N -0.392169520 1.003217900 0.723674900 C1 C 0.511835130 0.824460130 0.396374770 C2 C 0.670952460 0.830310080 0.314678720 C3 C 0.802314340 0.744717040 0.336047250 C4 C 0.771464490 0.656141580 0.437780900 C5 C 0.608993240 0.657704560 0.514052860 C6 C 0.368011970 0.914900050 0.378329100 C7 C 0.216262960 0.913678080 0.468359820 C8 C 0.082138850 0.999265790 0.452186220 C9 C 0.109747990 1.083569340 0.343136570 C10 C 0.265212470 1.077957890 0.258796690 C11 C -0.510449030 1.175741810 0.603326220 C12 C -0.670471790 1.168572960 0.683717020 C13 C -0.801678210 1.254423760 0.663287340 C14 C -0.769835990 1.344442300 0.563666720 C15 C -0.606583090 1.344017210 0.488459810 C16 C -0.366810620 1.085068480 0.620588280 C17 C -0.215084280 1.086488090 0.530527790 C18 C -0.081254690 1.000616370 0.546120320 C19 C -0.109236740 0.915781510 0.654487360 C20 C -0.264701960 0.921181190 0.738825650 H1 H 0.687087780 0.901110400 0.237140170 H2 H 0.926987630 0.747070340 0.274344160 H3 H 0.870192760 0.587606050 0.457960170 H4 H 0.579630960 0.590233070 0.594447780 H5 H 0.208573920 0.844610430 0.548725180 H6 H 0.013117130 1.153090850 0.322829090 H7 H 0.287990770 1.142863330 0.174013140 H8 H -0.687308100 1.096690580 0.759640380 H9 H -0.927024870 1.251143870 0.724036750 H10 H -0.868418940 1.413221930 0.544281740 H11 H -0.576486070 1.412611100 0.409684010 H12 H -0.206990110 1.156039180 0.450809010 H13 H -0.012950080 0.845938990 0.674182750 H14 H -0.287780320 0.855848630 0.823063210 #END data_NPL2016_0K_TEHMEY # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.9332 _cell_length_b 4.9098 _cell_length_c 10.6024 _cell_angle_alpha 90.0 _cell_angle_beta 119.9254 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.598469480 0.778016600 0.588909880 O1 O 0.985839550 0.818660880 1.090443080 O2 O 0.922306660 0.422695450 1.006189360 N1 N 0.737155350 0.244510140 1.109038660 C1 C 0.807663200 0.376278170 1.177598550 C2 C 0.809784970 0.572363260 1.087618230 C3 C 0.736598410 0.561179560 0.954826630 C4 C 0.704896760 0.706620690 0.823584630 C5 C 0.630761460 0.640685950 0.717077000 C6 C 0.586434830 0.437571580 0.733599410 C7 C 0.617047940 0.291034330 0.862462870 C8 C 0.692011220 0.353974610 0.971936560 C9 C 0.876242550 0.752889880 1.117376370 C10 C 0.928508000 0.639045650 1.063794300 H1 H 0.720790060 0.095520370 1.152969500 H2 H 0.851527810 0.318918270 1.286101870 H3 H 0.736545840 0.864494740 0.804084590 H4 H 0.528653600 0.398111290 0.644500260 H5 H 0.583449380 0.132736300 0.876504190 H6 H 1.016738970 0.739959010 1.052526350 H7 H 0.856513610 0.953548730 1.067459040 H8 H 0.912928170 0.791985420 1.233972640 #END data_NPL2016_0K_TEHMEY01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.7788 _cell_length_b 4.5041 _cell_length_c 23.7694 _cell_angle_alpha 90.0 _cell_angle_beta 110.3828 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.841881230 0.011805520 0.701752990 O1 O 1.096895150 0.739431100 0.695746810 O2 O 1.192066600 0.408544180 0.696861330 N1 N 1.037242230 0.775044010 0.866276660 C1 C 1.107590810 0.737642570 0.854793970 C2 C 1.096403070 0.533006040 0.809941610 C3 C 1.014128410 0.439182580 0.791914150 C4 C 0.967614980 0.238990190 0.748503480 C5 C 0.888485600 0.203984740 0.743349020 C6 C 0.852995150 0.357613790 0.778853700 C7 C 0.898155040 0.556859320 0.821913390 C8 C 0.978440130 0.595965980 0.828026880 C9 C 1.156908480 0.428797500 0.783945830 C10 C 1.143322300 0.548535740 0.721387770 H1 H 1.181152420 0.489904550 0.657104240 H2 H 1.028880170 0.923063810 0.895190910 H3 H 1.160819350 0.860771430 0.879739960 H4 H 0.991568370 0.115948340 0.719416380 H5 H 0.790358810 0.317849680 0.771863660 H6 H 0.871379630 0.677572420 0.849617040 H7 H 1.158136660 0.186259120 0.781358990 H8 H 1.217617520 0.494249990 0.812193950 F2 F 0.440928400 0.756814240 0.530058490 O3 O 0.170111980 0.638947320 0.587003190 O4 O 0.084905740 1.000867190 0.590630810 N2 N 0.136229930 0.455773160 0.389976900 C11 C 0.093018990 0.624846740 0.416477400 C12 C 0.144434500 0.784983900 0.463154260 C13 C 0.224357050 0.709474360 0.466384630 C14 C 0.300871590 0.795953500 0.504620700 C15 C 0.366025530 0.677306950 0.493907620 C16 C 0.359359560 0.475902120 0.447528490 C17 C 0.284129690 0.386174140 0.409642110 C18 C 0.217201750 0.503748640 0.419513180 C19 C 0.121842070 0.988981500 0.504163140 C20 C 0.129748960 0.850179390 0.564219270 H9 H 0.091949880 0.905754310 0.628663850 H10 H 0.112613040 0.322927900 0.354163450 H11 H 0.028298690 0.619115500 0.399735350 H12 H 0.309672000 0.946615190 0.541829340 H13 H 0.413606620 0.392484830 0.442269730 H14 H 0.278127780 0.229302160 0.373769810 H15 H 0.060398860 1.069577140 0.483541740 H16 H 0.159927190 1.187566070 0.514130270 #END data_NPL2016_0K_TEKQAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9872 _cell_length_b 10.8019 _cell_length_c 12.0226 _cell_angle_alpha 82.6758 _cell_angle_beta 79.8236 _cell_angle_gamma 77.2035 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.910474670 0.357231660 0.852619240 O2 O 1.118994360 0.014524220 0.640627280 N1 N 1.034160690 0.207394030 0.721506840 C1 C 0.939093180 0.250139210 0.825958740 C2 C 0.882425100 0.134191260 0.895680330 C3 C 0.942858270 0.034631000 0.833972390 C4 C 1.044306810 0.077247920 0.718933910 H1 H 1.092864040 0.263698800 0.657058620 H2 H 0.804925400 0.138778540 0.981590340 H3 H 0.927540550 -0.063095600 0.856485900 O3 O 0.613889680 0.109650050 0.656595820 O4 O 0.398516110 -0.233757880 0.863787450 N2 N 0.493128050 -0.043847420 0.786751980 C5 C 0.581351440 0.003873160 0.681368100 C6 C 0.624625560 -0.104696000 0.607770920 C7 C 0.562442580 -0.204621550 0.668109460 C8 C 0.472757210 -0.169408490 0.785961560 H4 H 0.438470510 0.009175360 0.852818880 H5 H 0.695655340 -0.095579680 0.520594090 H6 H 0.569377640 -0.298158580 0.642919350 O5 O 0.194818190 0.394627090 0.562358130 O6 O -0.035719560 0.742860050 0.766263320 N3 N 0.051540240 0.548810580 0.687307560 C9 C 0.162968280 0.502557610 0.587405010 C10 C 0.232469080 0.615994900 0.520183910 C11 C 0.165096910 0.717250350 0.579403710 C12 C 0.046489410 0.678264450 0.690316560 H7 H -0.009768970 0.493361800 0.751483200 H8 H 0.322190380 0.608764170 0.437460640 H9 H 0.185732210 0.814033180 0.557579350 O7 O 0.333189300 0.143682410 0.950826420 O8 O 0.522076350 0.488020880 0.730334540 N4 N 0.451926560 0.294688470 0.816880110 C13 C 0.352922440 0.251444400 0.920866630 C14 C 0.278697980 0.367837020 0.985090180 C15 C 0.333615890 0.467893720 0.920931950 C16 C 0.448306070 0.425158960 0.809527110 H10 H 0.519844790 0.237229600 0.755556280 H11 H 0.195091240 0.363188790 1.069585320 H12 H 0.306449190 0.566037540 0.939505970 #END data_NPL2016_0K_TEKQAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.2933 _cell_length_b 12.7803 _cell_length_c 7.5098 _cell_angle_alpha 90.0 _cell_angle_beta 100.7401 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202178660 0.514683080 0.699597070 C2 C 0.160011410 0.627644630 0.666878280 C3 C 0.373722520 0.618806670 0.880594960 C4 C 0.258911010 0.687641510 0.771040710 N1 N 0.331504950 0.516798730 0.828537240 O1 O 0.139694030 0.437992150 0.631242150 O2 O 0.479674050 0.644347770 0.990073430 H1 H 0.063113560 0.650167450 0.571544780 H2 H 0.263644870 0.771829370 0.782853480 H3 H 0.386018080 0.452364320 0.881196090 #END data_NPL2016_0K_TELYAK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.8792 _cell_length_b 9.5787 _cell_length_c 12.6584 _cell_angle_alpha 84.5505 _cell_angle_beta 76.7149 _cell_angle_gamma 79.5932 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.338231140 0.059452980 0.431715550 O2 O 0.220353300 -0.160258730 0.551257260 O3 O -0.090378090 0.140356480 0.837159010 C1 C 0.241945000 0.085941130 0.523553060 C2 C 0.168891440 -0.035125260 0.596638150 C3 C 0.059718300 -0.016783860 0.698873560 C4 C 0.008064060 0.123218840 0.744566980 C5 C 0.034311030 0.381505520 0.714251920 C6 C 0.100154660 0.496841040 0.649334250 C7 C 0.212283950 0.478353600 0.543291080 C8 C 0.258852610 0.344163350 0.501923540 C9 C 0.193091810 0.228297610 0.566874100 C10 C 0.080213150 0.246686320 0.673591100 H1 H 0.295419640 -0.143588130 0.477149910 H2 H 0.007169050 -0.105081120 0.750622650 H3 H -0.052872630 0.393386140 0.796685530 H4 H 0.064033780 0.601598130 0.681400490 H5 H 0.263058450 0.568536990 0.493187550 H6 H 0.345538950 0.326802300 0.419969280 O4 O 0.826127060 0.812510770 0.928214820 O5 O 0.698199070 1.038628510 1.040975950 O6 O 0.392796960 0.754384880 1.334090020 C11 C 0.729123210 0.790927430 1.020407470 C12 C 0.650383280 0.916055080 1.089707580 C13 C 0.539844930 0.903742360 1.191963710 C14 C 0.492391690 0.766179080 1.241445220 C15 C 0.528496820 0.505710260 1.218663130 C16 C 0.599718330 0.386482760 1.157350270 C17 C 0.713193670 0.398979080 1.051272300 C18 C 0.755714330 0.531055880 1.006257730 C19 C 0.684555340 0.650794610 1.067590690 C20 C 0.570317890 0.638440830 1.174337560 H7 H 0.775087080 1.018419330 0.967622620 H8 H 0.483127830 0.995139010 1.240938530 H9 H 0.440169090 0.498514730 1.301049280 H10 H 0.566766230 0.283362420 1.192263520 H11 H 0.768160510 0.305789600 1.003986530 H12 H 0.843323720 0.543815120 0.924190040 #END data_NPL2016_0K_TELYAK02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z _cell_length_a 16.3437 _cell_length_b 3.921 _cell_length_c 12.3312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.818196370 0.189265940 0.432179620 O2 O 0.706679500 0.415977600 0.298221310 O3 O 0.855251700 -0.060321170 0.008543060 C1 C 0.911371550 -0.123133750 0.184628980 C2 C 0.979565660 -0.299172320 0.146785720 C3 C 1.039032700 -0.411468770 0.219303880 C4 C 1.030771570 -0.348812270 0.330186030 C5 C 0.962871910 -0.173424190 0.368785110 C6 C 0.903158200 -0.060301840 0.296227190 C7 C 0.831079410 0.125338230 0.336627250 C8 C 0.768864920 0.242214150 0.255423270 C9 C 0.777064160 0.181457130 0.148341470 C10 C 0.847681180 -0.003717760 0.105393340 H1 H 0.712663720 0.409375840 0.376813490 H2 H 0.984669320 -0.345033140 0.060486910 H3 H 1.092034220 -0.548345840 0.189411220 H4 H 1.077255860 -0.436818270 0.386215040 H5 H 0.954925890 -0.121553370 0.454373910 H6 H 0.731773380 0.268480800 0.090587270 #END data_NPL2016_0K_TELYAK03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5939 _cell_length_b 12.9455 _cell_length_c 19.4822 _cell_angle_alpha 90.0 _cell_angle_beta 97.3355 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781895060 0.392558680 0.421486160 C2 C 0.923280390 0.437194230 0.422921110 C3 C 1.044603730 0.364487510 0.422023310 C4 C 1.027532370 0.261094940 0.419695100 C5 C 0.888493760 0.214045180 0.417855850 C6 C 0.764678770 0.284826890 0.418997570 C7 C 0.630765940 0.242919620 0.417510140 C8 C 0.515113510 0.307595710 0.418546000 C9 C 0.532419440 0.414638020 0.421033410 C10 C 0.665707840 0.457248460 0.422473320 O1 O 0.872415830 0.120490060 0.415540810 O2 O 1.169107640 0.411097720 0.425000310 O3 O 0.948691910 0.529807880 0.424478040 H1 H 1.116177270 0.209487740 0.419256090 H2 H 0.619827030 0.159712090 0.415553130 H3 H 0.411059750 0.274559040 0.417408300 H4 H 0.442018780 0.464562290 0.421835260 H5 H 0.682085990 0.539998630 0.424363230 H6 H 1.151382850 0.485287380 0.423304360 C11 C 0.295799090 0.449409240 0.250457230 C12 C 0.157299560 0.401069690 0.251561640 C13 C 0.032008600 0.470520550 0.250312970 C14 C 0.042950270 0.574288930 0.248163320 C15 C 0.178853030 0.624984670 0.246913300 C16 C 0.306610590 0.557520530 0.248197690 C17 C 0.437769610 0.602937850 0.247119690 C18 C 0.557024080 0.541361370 0.248293100 C19 C 0.546085680 0.433936520 0.250541820 C20 C 0.415573970 0.387836180 0.251616040 O4 O 0.189323550 0.718904270 0.244912390 O5 O -0.089038790 0.420624000 0.251907700 O6 O 0.137217850 0.307865030 0.253324210 H7 H -0.048448130 0.623507150 0.247342080 H8 H 0.443752050 0.686377910 0.245368120 H9 H 0.658917490 0.577123710 0.247454080 H10 H 0.639267200 0.386435080 0.251449220 H11 H 0.404109570 0.304712390 0.253345170 H12 H -0.068089970 0.346904800 0.252424220 C21 C 0.639882730 0.390027720 0.082933710 C22 C 0.779671970 0.437184230 0.083927160 C23 C 0.904519170 0.366757730 0.088548240 C24 C 0.892023350 0.263166080 0.091704310 C25 C 0.754766230 0.213630640 0.090751410 C26 C 0.627448360 0.282095080 0.086217330 C27 C 0.495057430 0.237797750 0.085236520 C28 C 0.376193230 0.300308920 0.081043490 C29 C 0.388750650 0.407558120 0.077787730 C30 C 0.520486420 0.452539210 0.078720340 O7 O 0.742859420 0.119867490 0.093538410 O8 O 1.026993440 0.415642320 0.089527700 O9 O 0.801118920 0.530131650 0.081181110 H13 H 0.983141020 0.213241730 0.095067840 H14 H 0.487827180 0.154472380 0.087801340 H15 H 0.273338980 0.265418960 0.080304110 H16 H 0.295864520 0.455791380 0.074530650 H17 H 0.533207870 0.535499430 0.076247870 H18 H 1.006811000 0.489399750 0.085971430 #END data_NPL2016_0K_TEMBES # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1719 _cell_length_b 36.9718 _cell_length_c 6.956 _cell_angle_alpha 90.0 _cell_angle_beta 108.3823 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.087605940 0.603807340 0.953716500 O2 O 0.338731370 0.655389950 0.937566850 O3 O 0.518161480 0.550992010 0.978964560 C1 C 0.208322110 0.526982200 0.978444440 C2 C 0.329214630 0.559280320 0.970865710 C3 C 0.271026860 0.594225170 0.961276210 C4 C 0.402341820 0.624157530 0.953246520 C5 C 0.599264640 0.613025880 0.966240750 C6 C 0.645296860 0.577562950 0.976727100 H1 H 0.081072500 0.629990450 0.936034060 H2 H 0.055962740 0.535078710 0.949597330 H3 H 0.260808140 0.513906490 1.127009050 H4 H 0.215967310 0.507129490 0.864680130 H5 H 0.707737240 0.633234450 0.964563760 H6 H 0.787837910 0.566782580 0.985262980 O4 O 0.202220560 0.727805560 0.981809320 O5 O -0.072431580 0.677394780 0.925848110 O6 O -0.232185070 0.782822590 0.898188600 C7 C 0.095163920 0.805303220 0.968457650 C8 C -0.038301280 0.773571360 0.937519520 C9 C 0.014460720 0.738329240 0.946141080 C10 C -0.129213080 0.709013640 0.918428390 C11 C -0.328736260 0.721192240 0.884062720 C12 C -0.369253930 0.756890330 0.872097160 H7 H 0.198470610 0.701527190 0.969484320 H8 H 0.082196650 0.822117300 1.093007780 H9 H 0.246371900 0.796069480 1.003693410 H10 H 0.058450070 0.822162280 0.832329020 H11 H -0.445119340 0.701528800 0.862838780 H12 H -0.514087690 0.768408050 0.843256970 O7 O 0.451051970 0.563074660 0.502665150 O8 O 0.704902380 0.511137410 0.501608080 O9 O 0.859517770 0.615330250 0.454827870 C13 C 0.558331410 0.639836950 0.476755450 C14 C 0.679364620 0.607319980 0.474218060 C15 C 0.626622490 0.572444980 0.485411040 C16 C 0.759372850 0.542315640 0.485264270 C17 C 0.945199220 0.553180130 0.463057370 C18 C 0.984242890 0.588571270 0.448593970 H13 H 0.452707660 0.536746440 0.511920810 H14 H 0.628746980 0.656747160 0.608843220 H15 H 0.539236670 0.656252820 0.341086640 H16 H 0.414679130 0.631483700 0.482637730 H17 H 1.051776150 0.532811010 0.458083520 H18 H 1.118544750 0.599139630 0.431100660 #END data_NPL2016_0K_TEMBES01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 7.0137 _cell_length_b 12.3509 _cell_length_c 13.333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.191245090 0.598077850 0.563726430 O2 O 0.136325970 0.733337630 0.715366680 O3 O 0.080354090 0.410994910 0.763265310 C1 C 0.176528910 0.362004610 0.596907550 C2 C 0.134439390 0.448983130 0.670789280 C3 C 0.143393780 0.556873100 0.653859540 C4 C 0.115144520 0.636255760 0.734116610 C5 C 0.064651440 0.589127230 0.829811560 C6 C 0.046030960 0.480853720 0.838418260 H1 H 0.200757790 0.676126790 0.573779040 H2 H 0.265490670 0.394278510 0.536957370 H3 H 0.045846060 0.329465040 0.563612210 H4 H 0.251455740 0.295417570 0.633682320 H5 H 0.037391600 0.641318880 0.893331870 H6 H 0.002856290 0.438941190 0.905894710 O4 O 0.165451090 0.938869060 0.821927050 O5 O 0.163441150 0.796449980 0.970516320 O6 O 0.111582250 1.115348720 1.035962650 C7 C 0.130799530 1.173021460 0.865009050 C8 C 0.131600340 1.082272350 0.938222600 C9 C 0.147358590 0.975624560 0.916605600 C10 C 0.147867300 0.892393110 0.994934500 C11 C 0.126437940 0.934372570 1.095567190 C12 C 0.108141040 1.041883660 1.110279270 H7 H 0.166593260 0.860111530 0.827069570 H8 H 0.006949890 1.225182790 0.877046280 H9 H 0.258709680 1.223029820 0.873209490 H10 H 0.126824100 1.140814510 0.789029080 H11 H 0.123533430 0.879047480 1.158407110 H12 H 0.091022340 1.080307380 1.182589930 #END data_NPL2016_0K_THALID03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3737 _cell_length_b 8.1219 _cell_length_c 14.3743 _cell_angle_alpha 90.0 _cell_angle_beta 103.7491 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045329250 0.749446640 0.868193280 C2 C 0.113359460 0.975607000 0.854781960 C3 C 0.047246450 1.037632780 0.867499790 C4 C 0.024755480 1.197421190 0.872366750 C5 C -0.040511700 1.218675790 0.885616700 C6 C -0.081219660 1.083391060 0.893570600 C7 C -0.057996540 0.922413110 0.888556980 C8 C 0.006657550 0.902698520 0.875475320 C9 C 0.186854230 0.613397290 0.951744580 C10 C 0.164004480 0.695401280 0.853245360 C11 C 0.150426230 0.569405480 0.771880270 C12 C 0.212675740 0.461761880 0.777522360 C13 C 0.240286770 0.387500080 0.875954150 O1 O 0.028973730 0.607489920 0.873245050 O2 O 0.162708310 1.051150340 0.846818500 O3 O 0.178272040 0.673786060 1.024591080 O4 O 0.279360530 0.273381410 0.891196000 N1 N 0.107572850 0.802936130 0.853103470 N2 N 0.218901900 0.462609120 0.951266150 H1 H 0.107187420 0.493927980 0.777329530 H2 H 0.137137500 0.634220280 0.703442110 H3 H 0.235730930 0.409814780 1.016534600 H4 H 0.202625260 0.359912700 0.726699220 H5 H 0.253934180 0.533454810 0.760582510 H6 H -0.088986320 0.816637400 0.894923770 H7 H -0.131532890 1.103890270 0.903982480 H8 H -0.059902660 1.341920950 0.889984020 H9 H 0.056832300 1.301247270 0.866358070 H10 H 0.205247650 0.777264570 0.845776210 #END data_NPL2016_0K_THALID10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.435 _cell_length_b 10.2431 _cell_length_c 14.5109 _cell_angle_alpha 90.0 _cell_angle_beta 103.4118 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843208030 0.173772910 0.089119500 C2 C 1.211974530 0.121162070 0.339263440 C3 C 1.515505220 0.141778660 0.398549310 C4 C 1.520960510 0.239178260 0.320390260 C5 C 1.373887200 0.230857990 0.236096450 C6 C 0.805297370 0.292568180 0.125617540 C7 C 0.654338510 0.350624570 0.093890390 C8 C 0.540718700 0.285371080 0.023517850 C9 C 0.578746510 0.166220860 -0.013102980 C10 C 0.731669060 0.108461730 0.019417710 C11 C 1.013137830 0.137666870 0.137634280 C12 C 0.949084120 0.336169790 0.199504350 C13 C 1.218599760 0.236760800 0.273369160 N1 N 1.070817350 0.242131290 0.199518250 N2 N 1.361094110 0.092939940 0.400218790 O1 O 1.091003440 0.042254150 0.127282040 O2 O 0.964719540 0.430688300 0.250465590 O3 O 1.088869040 0.063725990 0.343005830 O4 O 1.633717990 0.109191920 0.458372640 H1 H 1.636003380 0.223515310 0.299976610 H2 H 1.527911510 0.336298260 0.352853660 H3 H 1.374573460 0.312055460 0.187509410 H4 H 1.374983750 0.140292550 0.196681620 H5 H 1.359616180 0.022924300 0.449416090 H6 H 0.626120090 0.442768690 0.122995050 H7 H 0.421016460 0.327515160 -0.003034520 H8 H 0.487899200 0.117895630 -0.067451700 H9 H 0.762461520 0.016037150 -0.008188650 H10 H 1.218589990 0.325910740 0.315073480 #END data_NPL2016_0K_THBARB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9022 _cell_length_b 7.6347 _cell_length_c 9.0715 _cell_angle_alpha 90.0 _cell_angle_beta 112.858 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.310934440 0.038715540 0.093436990 O1 O 0.401568440 0.668233520 0.048711610 O2 O -0.007068160 0.493494390 0.226268590 N1 N 0.353426480 0.382210260 0.081572680 N2 N 0.155409940 0.295180310 0.173982280 C1 C 0.272792320 0.246201000 0.118397340 C2 C 0.227644340 0.606257230 0.189234950 C3 C 0.111358620 0.465364220 0.196462510 C4 C 0.333198800 0.561174140 0.098147960 H1 H 0.088730870 0.195032090 0.189877770 H2 H 0.432661560 0.346730340 0.031631550 H3 H 0.159799680 0.725818690 0.140638600 H4 H 0.309834670 0.635119340 0.312761640 #END data_NPL2016_0K_THBARB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 -y,+x,1/4+z 4 +y,-x,3/4+z _cell_length_a 13.4148 _cell_length_b 13.4148 _cell_length_c 12.7151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051196180 0.285423680 0.214940310 C2 C -0.129239980 0.251508880 0.189536360 C3 C -0.113110280 0.147424830 0.232018330 C4 C -0.017916160 0.130270550 0.293136910 N1 N 0.057819730 0.198482520 0.271988110 N2 N -0.043048380 0.308938200 0.180206190 O1 O -0.005321920 0.061867890 0.353108490 O2 O -0.209133820 0.283132120 0.161869670 S1 S 0.148388410 0.358609650 0.194142540 H1 H -0.176690080 0.126108620 0.280285710 H2 H -0.112123970 0.096643180 0.164440690 H3 H 0.123968640 0.187605460 0.308522350 H4 H -0.049829450 0.375762670 0.143967880 C5 C 0.905057480 0.783815750 0.169344230 C6 C 1.083469860 0.734664860 0.162112500 C7 C 1.053487610 0.628196960 0.185211240 C8 C 0.944266180 0.602676410 0.173254550 N3 N 0.880170980 0.684386910 0.171909920 N4 N 1.005483680 0.803339800 0.161592480 O3 O 0.912757330 0.518677200 0.168250710 O4 O 1.168438300 0.760705020 0.148143710 S2 S 0.820256430 0.873261630 0.171480210 H5 H 1.097632950 0.578019320 0.136512570 H6 H 1.074221880 0.612596970 0.266961120 H7 H 0.806184780 0.669723400 0.169822920 H8 H 1.023703620 0.876160940 0.153639440 C9 C 0.564365460 0.123834900 0.171878630 C10 C 0.521506370 0.303335480 0.155704130 C11 C 0.413275380 0.275346010 0.140150400 C12 C 0.384582530 0.168194740 0.161259640 N5 N 0.464210340 0.102085920 0.170246280 N6 N 0.587530380 0.223453060 0.163600430 O5 O 0.299610200 0.139681550 0.167880040 O6 O 0.550847580 0.388232970 0.158265010 S3 S 0.650708400 0.036651590 0.184486750 H9 H 0.366901010 0.324117290 0.188222720 H10 H 0.394194770 0.291820660 0.058187700 H11 H 0.447063850 0.029377710 0.181477810 H12 H 0.661030690 0.239632590 0.169221160 C13 C 0.402168160 0.620908710 0.174371490 C14 C 0.451396090 0.798617020 0.191820290 C15 C 0.557252620 0.765599200 0.213472840 C16 C 0.583215510 0.658996870 0.186114020 N7 N 0.501565000 0.595675380 0.175091100 N8 N 0.382923010 0.721629990 0.177551910 O7 O 0.667302760 0.628471530 0.177482590 O8 O 0.425658860 0.884674160 0.189538900 S4 S 0.312609020 0.536663550 0.165272940 H13 H 0.608671190 0.815723850 0.173446230 H14 H 0.570496990 0.775064230 0.297966340 H15 H 0.515851860 0.522514000 0.162777800 H16 H 0.310201360 0.740711970 0.170960160 #END data_NPL2016_0K_THBARB03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4895 _cell_length_b 13.307 _cell_length_c 13.1019 _cell_angle_alpha 90.0 _cell_angle_beta 129.5535 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432256430 0.334370810 0.305416960 C2 C 0.482066260 0.156362440 0.274247520 C3 C 0.472101140 0.187428160 0.159154410 C4 C 0.452099020 0.298269350 0.127444960 N1 N 0.430475640 0.360611070 0.203171690 N2 N 0.458179320 0.233529950 0.335260730 O1 O 0.507397270 0.070699500 0.311879070 O2 O 0.452718670 0.332050470 0.042331500 S1 S 0.405997820 0.418101560 0.386927280 H1 H 0.461648200 0.214284860 0.411409580 H2 H 0.414687840 0.435124190 0.183254560 H3 H 0.607883140 0.158733720 0.176480720 H4 H 0.342420000 0.148645350 0.070692300 C5 C 0.996165310 0.576582820 0.351476900 C6 C 0.921897960 0.408103040 0.247789440 C7 C 0.894614760 0.455824100 0.132677240 C8 C 0.971405190 0.562387880 0.152279400 N3 N 1.004535910 0.613896590 0.257082670 N4 N 0.953673060 0.475631040 0.340758900 O3 O 0.909819520 0.319035610 0.258337010 O4 O 0.998192300 0.602481240 0.081942700 S2 S 1.038900880 0.647379360 0.470595020 H5 H 0.959328940 0.445194410 0.413834590 H6 H 1.049002460 0.686521310 0.269607220 H7 H 0.730435770 0.456424230 0.048412810 H8 H 0.965457020 0.408375690 0.104119000 #END data_NPL2016_0K_THHYDT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5423 _cell_length_b 11.6772 _cell_length_c 7.3403 _cell_angle_alpha 90.0 _cell_angle_beta 100.0714 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251618460 0.258479350 0.130820830 C2 C 0.324238230 0.454498470 0.152391950 C3 C 0.539350050 0.392589400 0.272069450 N1 N 0.477245710 0.273163110 0.234186590 N2 N 0.168273230 0.367522470 0.076633970 O1 O 0.295214200 0.555842190 0.129718510 S1 S 0.102987620 0.137099570 0.075471560 H1 H 0.566744660 0.205622060 0.299156440 H2 H 0.005091930 0.381069580 -0.005742690 H3 H 0.545826450 0.415366010 0.417547230 H4 H 0.711965190 0.417473920 0.230674250 #END data_NPL2016_0K_THHYDT02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.468 _cell_length_b 6.422 _cell_length_c 8.6852 _cell_angle_alpha 101.5907 _cell_angle_beta 106.415 _cell_angle_gamma 91.1927 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.138969530 0.256268270 0.628461100 O1 O 1.058284780 0.769080830 0.964644030 N1 N 0.647492830 0.508547720 0.834124920 N2 N 0.359411360 0.658319880 0.644012950 C1 C 0.379419630 0.475862200 0.700640250 C2 C 0.603494480 0.823461470 0.742378900 C3 C 0.809877430 0.705949610 0.864741220 H1 H 0.727303750 0.392809260 0.894578040 H2 H 0.172836170 0.679036560 0.553007300 H3 H 0.739689260 0.881820090 0.670869080 H4 H 0.514270210 0.959505690 0.809050260 #END data_NPL2016_0K_TINBIB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.4933 _cell_length_b 11.4285 _cell_length_c 26.7499 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.872833170 0.317730660 0.754003300 O2 O 1.354124020 0.235502600 0.875266000 C1 C 0.963804640 0.215786850 0.922417380 C2 C 1.020051700 0.268313190 0.870310050 C3 C 1.211176700 0.316870880 0.880830430 C4 C 1.200102080 0.356904520 0.935958560 C5 C 1.004778730 0.331947290 0.950479580 C6 C 0.888153300 0.421448450 0.922155630 C7 C 0.898964700 0.378103780 0.867003050 C8 C 1.009527100 0.182370010 0.827385130 C9 C 1.032915510 0.115181630 0.729844280 C10 C 1.076633110 0.111203100 0.939845320 C11 C 0.767410220 0.177942260 0.925149960 S1 S 1.042741050 0.251747020 0.765754240 H1 H 1.235903730 0.391081670 0.855807450 H2 H 1.294790850 0.305823990 0.957920660 H3 H 1.234720090 0.449044180 0.940470640 H4 H 0.981692090 0.329589020 0.990754970 H5 H 0.751136650 0.422367140 0.935914000 H6 H 0.939868460 0.510216640 0.926475400 H7 H 0.769198320 0.355897910 0.851306670 H8 H 0.955335290 0.443712560 0.841962770 H9 H 0.877003360 0.142929980 0.824807310 H10 H 1.109442470 0.113238640 0.831162610 H11 H 1.158838610 0.067904690 0.733432780 H12 H 1.013504850 0.141337730 0.691052250 H13 H 0.919875890 0.062727750 0.742353450 H14 H 1.047052500 0.092017970 0.979051020 H15 H 1.219294320 0.124976620 0.935782770 H16 H 1.042020000 0.032946470 0.918319320 H17 H 0.739408750 0.140550170 0.961948250 H18 H 0.672733040 0.248369830 0.918388980 H19 H 0.740302390 0.108826800 0.897877700 H20 H 1.365884050 0.213752750 0.840698910 O3 O 0.586092490 0.628919130 0.714326220 O4 O 0.673901630 0.194169860 0.683301400 C12 C 0.522093150 0.299115860 0.580985000 C13 C 0.470746220 0.333129920 0.636296740 C14 C 0.498391380 0.215212400 0.665089910 C15 C 0.450389920 0.121428630 0.625601940 C16 C 0.390760940 0.193835540 0.580068840 C17 C 0.210544910 0.251029640 0.593709690 C18 C 0.265523490 0.347443180 0.631947350 C19 C 0.573103950 0.437137760 0.657028720 C20 C 0.463281690 0.432234070 0.756325030 C21 C 0.718826220 0.265282760 0.573705280 C22 C 0.478577650 0.393633750 0.542086530 S2 S 0.456025770 0.531599140 0.702498860 H21 H 0.405057230 0.211355860 0.696603470 H22 H 0.568942500 0.069211770 0.617812260 H23 H 0.346304650 0.062027950 0.638660450 H24 H 0.388554900 0.144441360 0.545160250 H25 H 0.144985370 0.289016700 0.561136240 H26 H 0.118182720 0.187425220 0.609780570 H27 H 0.230971990 0.434811670 0.618740290 H28 H 0.199735280 0.336457290 0.668105360 H29 H 0.602230700 0.500502680 0.627589290 H30 H 0.700773880 0.413251730 0.673856050 H31 H 0.603102770 0.417829180 0.766037030 H32 H 0.397777040 0.477721130 0.787065370 H33 H 0.393322450 0.350815660 0.748266110 H34 H 0.735179990 0.220681300 0.537799800 H35 H 0.770067640 0.208962320 0.603076580 H36 H 0.802349250 0.343769220 0.572869820 H37 H 0.516293740 0.362517490 0.504906860 H38 H 0.338463320 0.418629770 0.540858720 H39 H 0.556594040 0.472889190 0.549007280 H40 H 0.696827290 0.245428990 0.711076270 #END data_NPL2016_0K_TINBIB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.0718 _cell_length_b 8.2756 _cell_length_c 13.5632 _cell_angle_alpha 90.0 _cell_angle_beta 114.9383 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.212697600 0.029862910 0.668787360 O2 O -0.178374530 -0.004586460 0.638678030 C1 C 0.005072010 0.150280610 0.749893290 C2 C -0.075192940 0.000271380 0.742240150 C3 C -0.108756700 0.021932880 0.840284750 C4 C -0.036617480 0.174187210 0.897444450 C5 C 0.099993250 0.128073980 0.947989440 C6 C 0.129455390 0.113908430 0.846945820 C7 C -0.049083670 0.283498650 0.800165560 C8 C -0.181269040 0.334163540 0.727619260 C9 C 0.027399710 0.438664370 0.834585890 C10 C 0.008823330 0.196241680 0.643304540 C11 C 0.070726150 0.154869230 0.474002370 S1 S 0.078378350 0.037992650 0.591588660 H1 H -0.229433390 -0.093267950 0.639614170 H2 H -0.021182700 -0.109469810 0.750665400 H3 H -0.207175170 0.040563200 0.810331350 H4 H -0.084092010 -0.083078630 0.894062780 H5 H -0.067935780 0.228850620 0.954451710 H6 H 0.115922850 0.014765490 0.993208330 H7 H 0.156138980 0.219927450 1.004781930 H8 H 0.164055620 -0.004664940 0.839252540 H9 H 0.198525550 0.200320610 0.849141720 H10 H -0.236855150 0.235458340 0.678866520 H11 H -0.181901770 0.428749990 0.671018590 H12 H -0.224208260 0.384914290 0.777449690 H13 H 0.121422580 0.419317020 0.893234860 H14 H -0.014590310 0.522239100 0.871341770 H15 H 0.029432120 0.499688700 0.763854860 H16 H 0.064590830 0.304178600 0.652875950 H17 H -0.083199030 0.215132110 0.580112110 H18 H -0.024304040 0.172822390 0.416650030 H19 H 0.118189060 0.083602110 0.436184980 H20 H 0.117962600 0.269508540 0.502688510 O3 O 0.650646820 0.777224160 0.637195720 O4 O 0.240927010 0.727906450 0.600804910 C12 C 0.452346440 0.658691500 0.743735670 C13 C 0.329833900 0.603801000 0.649973270 C14 C 0.284899220 0.468509480 0.704092980 C15 C 0.390057130 0.452950440 0.818697400 C16 C 0.499872500 0.378920610 0.804539400 C17 C 0.543425130 0.520223230 0.753574710 C18 C 0.430243830 0.631512760 0.848710700 C19 C 0.331281070 0.739256400 0.857795860 C20 C 0.545470220 0.652046360 0.955203540 C21 C 0.494826780 0.825451590 0.729220000 C22 C 0.529174960 1.059789340 0.602998560 S2 S 0.521681410 0.838155000 0.604738750 H21 H 0.253768730 0.814981870 0.651140340 H22 H 0.347486800 0.556291130 0.582982640 H23 H 0.199194880 0.506025610 0.705868820 H24 H 0.267681680 0.354970040 0.659070380 H25 H 0.365101370 0.389052970 0.876814330 H26 H 0.472700520 0.272405080 0.752218830 H27 H 0.571779890 0.340727920 0.882130330 H28 H 0.541977880 0.490133980 0.674826260 H29 H 0.636833600 0.557161130 0.804834990 H30 H 0.244142520 0.736218410 0.786461340 H31 H 0.362002490 0.865055570 0.872427900 H32 H 0.313958150 0.701115270 0.927200690 H33 H 0.621423350 0.576109620 0.960570030 H34 H 0.524895610 0.621725760 1.024195760 H35 H 0.576663990 0.777601290 0.965791330 H36 H 0.583182460 0.856189930 0.794837820 H37 H 0.428745260 0.919476200 0.723398670 H38 H 0.436706540 1.109056280 0.567488170 H39 H 0.574675230 1.088515460 0.550794560 H40 H 0.582748810 1.105955960 0.684751650 #END data_NPL2016_0K_TITVAU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7679 _cell_length_b 6.2127 _cell_length_c 13.4604 _cell_angle_alpha 90.0 _cell_angle_beta 92.7969 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.283784530 0.300826460 0.334839960 N2 N 0.139490200 0.648938420 0.289922000 N3 N 0.506092180 0.357856890 0.377602980 C1 C 0.322644840 0.502962800 0.333346520 C2 C 0.250443410 0.676593110 0.311065120 C3 C 0.101306530 0.446675690 0.291267820 C4 C 0.173023370 0.272824160 0.313669790 C5 C 0.447436670 0.542678480 0.357055790 C6 C 0.622556500 0.333371860 0.403579280 C7 C 0.701641780 0.500201660 0.395534250 C8 C 0.815895280 0.463020740 0.421179550 C9 C 0.850473740 0.261050540 0.454005330 C10 C 0.773793780 0.093387770 0.462212590 C11 C 0.659685250 0.130517450 0.436919070 O1 O 0.486830710 0.724370490 0.355880290 F1 F 0.961722050 0.226055120 0.478720930 H1 H 0.284352990 0.838619950 0.310635810 H2 H 0.011163900 0.422172070 0.274137060 H3 H 0.140779950 0.109270380 0.314636660 H4 H 0.457665490 0.222952550 0.376137570 H5 H 0.672931120 0.656696860 0.370396940 H6 H 0.878271690 0.589976550 0.415666500 H7 H 0.803535400 -0.062579970 0.488133620 H8 H 0.598660400 0.001018370 0.443257190 #END data_NPL2016_0K_TITVAU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.2391 _cell_length_b 24.379 _cell_length_c 13.0114 _cell_angle_alpha 90.0 _cell_angle_beta 91.3952 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.339137640 0.080386310 0.183253810 N2 N -0.007623420 0.007815680 0.189548840 N3 N 0.284928750 0.188630610 0.204487970 C1 C 0.138895410 0.098124850 0.196397730 C2 C -0.034052820 0.061836700 0.199418970 C3 C 0.192734260 -0.009625600 0.176605720 C4 C 0.365911600 0.026452860 0.173420350 C5 C 0.100626670 0.158869620 0.207768960 C6 C 0.309563330 0.245880550 0.210557650 C7 C 0.146192050 0.280936510 0.242391400 C8 C 0.183427670 0.337111790 0.248459460 C9 C 0.382243470 0.357815420 0.223565520 C10 C 0.546572290 0.323877280 0.192340350 C11 C 0.509268460 0.267821780 0.185887530 O1 O -0.079502340 0.176951430 0.219673470 F1 F 0.417381120 0.412472240 0.229804470 H1 H -0.194525770 0.077427810 0.210043110 H2 H 0.216223300 -0.053506120 0.168499040 H3 H 0.527918910 0.011699290 0.162767890 H4 H 0.418383840 0.166157660 0.191997610 H5 H -0.007968120 0.264058670 0.260799860 H6 H 0.059037760 0.364893190 0.272618700 H7 H 0.700118620 0.341346010 0.173415730 H8 H 0.636138160 0.240775330 0.161272690 N4 N 0.413296350 0.386450070 0.481774280 N5 N 0.758588290 0.459580920 0.478302980 N6 N 0.471164130 0.278274160 0.462083570 C12 C 0.614692180 0.369004090 0.471115140 C13 C 0.786894230 0.405570560 0.469489150 C14 C 0.557101050 0.476730020 0.488794260 C15 C 0.384656850 0.440372360 0.490570190 C16 C 0.655070060 0.308288540 0.460978930 C17 C 0.448150640 0.220960590 0.456630120 C18 C 0.613630820 0.186035040 0.426756160 C19 C 0.577999000 0.129778430 0.421201330 C20 C 0.378694260 0.108860970 0.444661190 C21 C 0.212304080 0.142663580 0.473920890 C22 C 0.248003450 0.198803690 0.479869940 O2 O 0.836356620 0.290455590 0.451638940 F2 F 0.345130280 0.054125240 0.438944190 H9 H 0.948327100 0.390209790 0.460865280 H10 H 0.532079880 0.520599500 0.496026370 H11 H 0.221711000 0.454891550 0.499222170 H12 H 0.336564710 0.300587480 0.472815920 H13 H 0.768131260 0.203073160 0.409465260 H14 H 0.704012910 0.102096680 0.398549600 H15 H 0.058436490 0.125027130 0.491765940 H16 H 0.119521460 0.225747460 0.502980350 N7 N 0.839409450 0.204456480 0.702363150 N8 N 0.493372830 0.131757380 0.710671800 N9 N 0.784122750 0.312800720 0.719879050 C23 C 0.638853390 0.222206150 0.714454530 C24 C 0.466260970 0.185851810 0.718520420 C25 C 0.694027850 0.114308440 0.698689850 C26 C 0.866855000 0.150450480 0.694496310 C27 C 0.599911970 0.283029000 0.723679920 C28 C 0.809791640 0.370015510 0.725276120 C29 C 0.643049070 0.405729750 0.750223670 C30 C 0.681315500 0.461883250 0.755515270 C31 C 0.884200750 0.481937450 0.736521280 C32 C 1.051752290 0.447353980 0.712059680 C33 C 1.013608000 0.391313270 0.706482280 O3 O 0.419336380 0.301095450 0.734366200 F3 F 0.920240770 0.536581880 0.741921360 H17 H 0.305521990 0.201451920 0.728288090 H18 H 0.718053650 0.070367260 0.692219080 H19 H 1.029125100 0.135693580 0.684678530 H20 H 0.917458630 0.289987390 0.709044720 H21 H 0.485977140 0.389317080 0.764305040 H22 H 0.554470660 0.490157300 0.774466340 H23 H 1.208478270 0.464318620 0.697664130 H24 H 1.143102470 0.363764990 0.687251640 N10 N 0.920366350 0.327941060 0.980170840 N11 N 1.265493840 0.400820330 0.969851920 N12 N 0.975401420 0.219719810 0.960146460 C34 C 1.120276590 0.310345770 0.965542990 C35 C 1.292407020 0.346791500 0.960471700 C36 C 1.065481220 0.418114650 0.984348310 C37 C 0.893111560 0.381882320 0.989539000 C38 C 1.158993990 0.249601830 0.954472760 C39 C 0.949657760 0.162550470 0.953252870 C40 C 1.115147570 0.127127960 0.925322640 C41 C 1.076810740 0.071014510 0.918711250 C42 C 0.875069510 0.050716480 0.939333880 C43 C 0.708740270 0.085015440 0.966731070 C44 C 0.746980170 0.141011130 0.973654420 O4 O 1.338873190 0.231687800 0.941058300 F4 F 0.838955430 -0.003885860 0.932637790 H25 H 1.452621120 0.331316920 0.948627490 H26 H 1.041613080 0.462001940 0.992074660 H27 H 0.731366110 0.396516150 1.001401340 H28 H 0.842472770 0.242372430 0.972823480 H29 H 1.271363630 0.143723510 0.910010360 H30 H 1.202720020 0.042963120 0.897474850 H31 H 0.552879780 0.067865930 0.982328310 H32 H 0.618454400 0.168334400 0.995195690 #END data_NPL2016_0K_TNBENZ10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.3498 _cell_length_b 26.5681 _cell_length_c 13.2281 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156404350 0.116176090 0.133810700 C2 C 0.254211870 0.100696970 0.061353760 C3 C 0.257144000 0.049892710 0.037479610 C4 C 0.166444610 0.015076970 0.082045160 C5 C 0.072631810 0.032662790 0.155210550 C6 C 0.064052060 0.083068720 0.181865720 N1 N 0.148152370 0.170507070 0.159301520 N2 N 0.356389700 0.032587650 -0.042537450 N3 N -0.024340780 -0.003810090 0.205673840 O1 O 0.044195670 0.184353100 0.207535800 O2 O 0.245282320 0.197234000 0.129163240 O3 O 0.467466810 0.056180970 -0.052356030 O4 O 0.320724280 -0.004523440 -0.090593660 O5 O -0.010154890 -0.048071510 0.183345260 O6 O -0.110555370 0.013227580 0.265788910 H1 H 0.326448980 0.127130940 0.026103680 H2 H 0.168217460 -0.024147300 0.060662000 H3 H -0.012184170 0.096034500 0.237375970 C7 C 0.986148430 0.293474660 0.098751320 C8 C 1.013239420 0.306616250 0.198353680 C9 C 1.120682440 0.341564960 0.215788140 C10 C 1.199596460 0.363155750 0.138341980 C11 C 1.167084590 0.348680410 0.040245980 C12 C 1.062070000 0.313476820 0.018159220 N4 N 0.876425720 0.254627640 0.078031930 N5 N 1.154267740 0.355684740 0.321736870 N6 N 1.248244650 0.371661860 -0.044494920 O7 O 0.894677460 0.228431350 0.003406720 O8 O 0.778505450 0.251123660 0.138556760 O9 O 1.069692820 0.342264740 0.386569370 O10 O 1.263081340 0.380007490 0.335767480 O11 O 1.349141600 0.398560820 -0.022267810 O12 O 1.208164910 0.361708690 -0.129933500 H4 H 0.952010750 0.290843620 0.259923470 H5 H 1.283748280 0.389904360 0.153806400 H6 H 1.040941220 0.302037440 -0.058750060 #END data_NPL2016_0K_TNBENZ12 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z _cell_length_a 9.3262 _cell_length_b 18.7904 _cell_length_c 10.0439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.655680330 0.367131960 0.705215410 O2 O 1.050184580 0.497476870 1.138268760 O3 O 0.635191500 0.440582970 0.871271830 O4 O 1.238552000 0.429699670 1.125006120 O5 O 1.287304110 0.268979540 0.752725570 O6 O 1.111212440 0.256569190 0.612893000 N1 N 0.702516750 0.399518040 0.801033320 N2 N 1.120628630 0.449757760 1.088303540 N3 N 1.166381000 0.281368560 0.712726330 C1 C 1.056302190 0.412152630 0.972826110 C2 C 0.913190990 0.424291120 0.942961370 C3 C 1.141143710 0.365492600 0.900414990 C4 C 0.855676720 0.387886060 0.835346360 C5 C 0.935521930 0.341150150 0.758352190 C6 C 1.077875190 0.330931950 0.793463290 H1 H 0.849187360 0.460850490 1.000823630 H2 H 1.251856670 0.356179000 0.926616440 H3 H 0.888700100 0.313833840 0.674355800 O7 O 0.501111550 0.789403000 0.994844830 O8 O 0.698416250 1.050829800 1.324157240 O9 O 0.626689010 0.885297470 0.962823190 O10 O 0.643778100 1.018458050 1.525632250 O11 O 0.326236520 0.817275670 1.586887550 O12 O 0.317273720 0.736306260 1.432579210 N4 N 0.556313700 0.844839180 1.031694210 N5 N 0.645626980 1.010220220 1.405201820 N6 N 0.353734620 0.794061070 1.476409290 C7 C 0.578289960 0.944385780 1.352466680 C8 C 0.598556320 0.927221500 1.219499890 C9 C 0.499251230 0.902069910 1.438578340 C10 C 0.536081480 0.864901990 1.173544560 C11 C 0.455919580 0.820431960 1.254826730 C12 C 0.438652980 0.840642310 1.386666480 H4 H 0.660154030 0.961123850 1.154209500 H5 H 0.485330980 0.916404120 1.541880970 H6 H 0.409127440 0.771914750 1.217010920 #END data_NPL2016_0K_TNBENZ13 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9915 _cell_length_b 5.544 _cell_length_c 11.5297 _cell_angle_alpha 90.0 _cell_angle_beta 97.5954 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.021035990 0.008580400 0.310879200 O2 O 0.016131440 -0.284120190 0.435391240 O3 O -0.311787410 -0.518310440 0.555506110 O4 O -0.442493460 -0.271175470 0.525802100 O5 O -0.284496590 0.490494390 0.197967800 O6 O -0.432422910 0.380797460 0.249729830 N1 N -0.023283780 -0.120664390 0.374095580 N2 N -0.354855340 -0.336522900 0.513966940 N3 N -0.339101520 0.359312640 0.248900350 C1 C -0.135670850 -0.075074480 0.376513390 C2 C -0.189997330 -0.226447690 0.442524030 C3 C -0.294773900 -0.179328850 0.443071910 C4 C -0.345405760 0.010435810 0.381252150 C5 C -0.287125220 0.154792010 0.316337640 C6 C -0.182124510 0.116747650 0.312404620 H1 H -0.152236370 -0.375307930 0.491367610 H2 H -0.426927760 0.044581350 0.383611440 H3 H -0.138252090 0.232017070 0.261523990 #END data_NPL2016_0K_TOBRUX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.4668 _cell_length_b 7.4548 _cell_length_c 14.3293 _cell_angle_alpha 90.0 _cell_angle_beta 97.6468 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.134013960 0.661257430 0.602461100 N1 N 0.191734990 1.003886980 0.713044440 N2 N -0.172511810 0.860873880 0.549980740 N3 N -0.231740770 0.722976400 0.495247400 N4 N -0.052108730 1.157513910 0.635739380 N5 N -0.010297580 1.309323190 0.691912780 C1 C -0.009017060 0.845529020 0.596436120 C2 C 0.044140680 1.006204180 0.651462250 C3 C -0.157624810 1.360308470 0.744801410 C4 C -0.423892880 0.712210640 0.464882740 H1 H 0.230468170 1.112376600 0.752578470 H2 H 0.261406400 0.885966240 0.717858330 H3 H -0.158664600 0.607579890 0.508141120 H4 H -0.169917510 1.145468810 0.591533620 H5 H 0.019086450 1.411338970 0.649506890 H6 H -0.118158960 1.482819880 0.783928000 H7 H -0.177049240 1.254195960 0.794894200 H8 H -0.286360530 1.383837210 0.699690190 H9 H -0.448558130 0.608160140 0.411140410 H10 H -0.471526630 0.840217970 0.433868900 H11 H -0.502189330 0.680610780 0.522532460 #END data_NPL2016_0K_TOBRUX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 13.9976 _cell_length_b 7.5021 _cell_length_c 14.8574 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.020639520 0.162495870 0.392468370 N1 N -0.006142070 0.507534970 0.293452750 N2 N -0.110773620 0.348828650 0.492692530 N3 N -0.113408340 0.207285640 0.546671800 N4 N -0.099055720 0.647287440 0.400246900 N5 N -0.099453350 0.806474810 0.351002030 C1 C -0.050520420 0.340802980 0.424900410 C2 C -0.052911440 0.502705750 0.370431790 C3 C -0.195526200 0.882890880 0.344649780 C4 C -0.193845310 0.190888520 0.606968760 H1 H -0.009189770 0.615297310 0.253092820 H2 H 0.028242920 0.392572450 0.276423590 H3 H -0.081902350 0.095591700 0.520742000 H4 H -0.132960620 0.635995350 0.460431690 H5 H -0.054879460 0.894065780 0.382157040 H6 H -0.190259350 1.010334100 0.309594540 H7 H -0.229077440 0.904965370 0.410597270 H8 H -0.240839050 0.793790550 0.305387960 H9 H -0.178760740 0.085237040 0.655420080 H10 H -0.260997330 0.159522580 0.572032010 H11 H -0.203247260 0.315866550 0.643585960 #END data_NPL2016_0K_TRDMPP01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 6.2578 _cell_length_b 6.3689 _cell_length_c 8.9907 _cell_angle_alpha 90.0 _cell_angle_beta 96.9926 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039244000 0.828944840 0.896849160 C2 C -0.115829980 0.797645830 1.013445490 C3 C -0.337421460 0.734440070 0.934446710 C4 C -0.039278320 1.171582990 1.103412890 C5 C 0.115993720 1.202189840 0.986982420 C6 C 0.338001710 1.263858080 1.066194690 N1 N 0.130810410 1.020986900 0.889151280 N2 N -0.132126790 0.980161010 1.109525290 O1 O 0.072809500 0.684690730 0.813727120 O2 O -0.072520640 1.315530550 1.186823340 H1 H 0.233042260 1.035405300 0.810857890 H2 H -0.049083800 0.666097050 1.082615180 H3 H -0.406000750 0.862350200 0.863005680 H4 H -0.447339710 0.698583510 1.016600060 H5 H -0.321035920 0.596006110 0.865535960 H6 H -0.234277800 0.965204140 1.187857670 H7 H 0.050396750 1.334907530 0.918539350 H8 H 0.403413430 1.137747220 1.140599510 H9 H 0.449749990 1.294600390 0.984344260 H10 H 0.323030140 1.405029980 1.132618000 #END data_NPL2016_0K_TRDMPP02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 8.1998 _cell_length_b 6.1125 _cell_length_c 7.3617 _cell_angle_alpha 90.0 _cell_angle_beta 109.3037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.813916620 0.640032380 0.008258400 O2 O 1.187375520 1.359944330 -0.006333020 N1 N 1.060806110 0.792010050 -0.006330600 N2 N 0.939691080 1.207277930 0.005153700 C1 C 0.899142030 0.802267140 0.004631230 C2 C 0.825286460 1.028762040 0.016451740 C3 C 0.646860210 1.054005100 -0.136375970 C4 C 1.101742590 1.197624080 -0.004366080 C5 C 1.175192120 0.970903700 -0.017139970 C6 C 1.353750800 0.947170570 0.135832090 H1 H 1.105776200 0.638614130 -0.010230270 H2 H 0.809540010 1.032562870 0.158743430 H3 H 0.657036030 1.046416250 -0.280492070 H4 H 0.589298140 1.210764500 -0.119723270 H5 H 0.562989920 0.922154950 -0.120988330 H6 H 0.895255880 1.360436580 0.011739720 H7 H 1.191077420 0.967564050 -0.159369260 H8 H 1.343429790 0.954035600 0.279917120 H9 H 1.412545960 0.791238970 0.119324780 H10 H 1.436596460 1.080212400 0.120447490 #END data_NPL2016_0K_TRITAN03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 4.6614 _cell_length_b 7.0606 _cell_length_c 16.9642 _cell_angle_alpha 90.0007 _cell_angle_beta 89.9999 _cell_angle_gamma 90.0107 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.494598360 0.527201620 0.160762320 S2 S 0.472209980 0.968146580 0.160236010 S3 S 0.709555240 0.751724270 0.015069440 C1 C 0.768216380 0.559118970 0.084941840 C2 C 0.543946620 0.749380320 0.214322430 C3 C 0.748660550 0.947466380 0.084536490 H1 H 0.978320290 0.575988000 0.112584950 H2 H 0.770108890 0.428651780 0.050736480 H3 H 0.760742600 0.754397390 0.238643790 H4 H 0.392113070 0.746354110 0.263065480 H5 H 0.959604590 0.938945170 0.112346570 H6 H 0.738671450 1.077426230 0.050130010 S4 S 0.994498600 0.475156440 0.336950190 S5 S 0.972270240 0.034220120 0.337507610 S6 S 1.209538340 0.250617240 0.482657790 C4 C 1.268073170 0.443232140 0.412787510 C5 C 1.043953800 0.252990470 0.283399420 C6 C 1.248775770 0.054892450 0.413184750 H7 H 1.478173670 0.426438580 0.385138610 H8 H 1.269981700 0.573694370 0.446996400 H9 H 1.260758660 0.248050300 0.259085480 H10 H 0.892131280 0.255913990 0.234653970 H11 H 1.459752330 0.063372400 0.385388090 H12 H 1.238677180 -0.075069410 0.447590640 S7 S -0.044630290 0.975148780 0.660763450 S8 S -0.022316400 0.534202030 0.660233190 S9 S -0.259625440 0.750627890 0.515068940 C7 C -0.318249990 0.943238170 0.584941480 C8 C -0.094009720 0.752974350 0.714322980 C9 C -0.298767700 0.554892130 0.584535860 H13 H -0.528356410 0.926383970 0.612585200 H14 H -0.320124590 1.073704360 0.550736720 H15 H -0.310801300 0.747974340 0.738646360 H16 H 0.057833820 0.755988040 0.763063270 H17 H -0.509712880 0.563424020 0.612345780 H18 H -0.288795170 0.424930450 0.550129890 S10 S 0.455401170 0.027203720 0.836951950 S11 S 0.477690670 0.468139760 0.837503380 S12 S 0.240400120 0.251715750 0.982658550 C10 C 0.181795840 0.059119210 0.912778630 C11 C 0.405977590 0.249367720 0.783399170 C12 C 0.201211530 0.447453940 0.913190440 H19 H -0.028292870 0.075948380 0.885126940 H20 H 0.179845700 -0.071350080 0.946980930 H21 H 0.189172380 0.254317340 0.759085620 H22 H 0.557797450 0.246425730 0.734652690 H23 H -0.009761920 0.438957370 0.885393440 H24 H 0.211299390 0.577413210 0.947598980 #END data_NPL2016_0K_TRITAN10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2+z _cell_length_a 7.0922 _cell_length_b 8.3721 _cell_length_c 4.6904 _cell_angle_alpha 90.0 _cell_angle_beta 90.3022 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191910730 0.170856350 0.866629770 C2 C -0.194226470 0.171212900 0.868099820 C3 C 0.000988230 0.432276010 1.086855990 S1 S 0.220470200 0.322172080 1.143733380 S2 S -0.218672180 0.323017990 1.144675060 S3 S -0.001021790 0.029322330 0.913517840 H1 H 0.321609570 0.101284400 0.867971350 H2 H 0.178199550 0.228631350 0.658733880 H3 H -0.324503400 0.102472870 0.870129550 H4 H -0.182167080 0.228770540 0.659973780 H5 H 0.001800550 0.529752880 1.240466190 H6 H 0.000197930 0.483317250 0.872581340 #END data_NPL2016_0K_TUPGUH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4587 _cell_length_b 9.9922 _cell_length_c 12.7946 _cell_angle_alpha 105.0086 _cell_angle_beta 90.742 _cell_angle_gamma 91.2047 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.136784200 0.355231640 0.509977550 O2 O -0.093955270 0.190085640 0.566059720 O3 O 0.197541390 -0.129029150 0.762643940 O4 O 0.476206120 -0.201489000 0.716448300 O5 O 0.053600290 0.295407840 1.007231470 O6 O 0.264095720 0.437297750 1.109256690 N1 N 0.657412180 0.177280490 0.936966920 C1 C 0.382253600 0.287142770 0.743507100 C2 C 0.346040330 0.340874480 0.655106030 C3 C 0.186333260 0.306799350 0.596051940 C4 C 0.059928130 0.217544020 0.627077680 C5 C 0.097996910 0.164969530 0.715042750 C6 C 0.259458260 0.198713450 0.773972560 C7 C 0.298214150 0.136222920 0.868605770 C8 C 0.435277700 0.022913740 0.837510830 C9 C 0.609214610 0.048574220 0.869451800 C10 C 0.534640120 0.267049400 0.997182740 C11 C 0.358324560 0.246219190 0.969463090 C12 C 0.263286320 0.437403330 0.470929630 C13 C -0.219612700 0.094550390 0.590318470 C14 C 0.379041420 -0.112075350 0.766500890 C15 C 0.129066100 -0.254962350 0.690737370 C16 C 0.761427150 -0.049458440 0.839702010 C17 C 0.618260880 0.377732680 1.088798650 C18 C 0.210702940 0.325268500 1.028337820 C19 C 0.122375140 0.517347140 1.167524170 H1 H 0.507822360 0.315069820 0.788083770 H2 H 0.444365320 0.408769640 0.632397760 H3 H 0.002644640 0.096909560 0.739853960 H4 H 0.172745750 0.090365610 0.886942030 H5 H 0.191599610 0.476341750 0.410654180 H6 H 0.312366340 0.526428210 0.535221530 H7 H 0.377696440 0.376611490 0.434323270 H8 H -0.159802380 -0.006457980 0.583967060 H9 H -0.273408570 0.133139280 0.671605850 H10 H -0.327800970 0.083308110 0.530501800 H11 H 0.195530450 -0.344482600 0.705810950 H12 H -0.013647260 -0.258666360 0.706661830 H13 H 0.150337970 -0.253429370 0.606752390 H14 H 0.877890930 -0.012645640 0.892956550 H15 H 0.800360280 -0.059608110 0.756055990 H16 H 0.721914890 -0.153051090 0.844587000 H17 H 0.589350160 0.480731840 1.080012410 H18 H 0.564278240 0.371598090 1.166198630 H19 H 0.763637710 0.366946460 1.091513220 H20 H 0.067236450 0.584737880 1.120839080 H21 H 0.015761780 0.450020160 1.184141700 H22 H 0.184102380 0.579891490 1.242329070 H23 H 0.785704810 0.191857760 0.963675280 #END data_NPL2016_0K_TUPGUH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.5193 _cell_length_b 14.5981 _cell_length_c 27.6696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.171577700 0.899527820 0.038197710 C1 C 0.242409400 0.965975700 0.011878280 C2 C 0.235168500 1.053880350 0.027466650 C3 C 0.167777090 1.075953500 0.075760710 C4 C 0.054616870 1.005900400 0.088220440 C5 C 0.064800020 0.919380670 0.070830750 C6 C 0.325359570 0.928826230 -0.030072790 C7 C -0.027359950 0.838821690 0.082141750 C8 C 0.297048960 1.133298330 0.003002110 C9 C 0.425640310 1.189867920 -0.063742030 C10 C 0.275639460 1.082539020 0.116419650 C11 C 0.267804690 1.155387170 0.149210870 C12 C 0.359705920 1.161924110 0.188073860 C13 C 0.464923960 1.094715470 0.194187040 C14 C 0.472791180 1.022546860 0.161535720 C15 C 0.378910450 1.016441810 0.122884380 C16 C 0.244915370 1.293281180 0.219915230 C17 C 0.617984670 1.026439070 0.251767970 C18 C -0.058389290 1.032797870 0.121622550 C19 C -0.163209040 1.157697840 0.162003610 O1 O 0.289379270 1.210977240 0.018309070 O2 O 0.363910930 1.113189120 -0.039202650 O3 O 0.358987300 1.230895750 0.221217920 O4 O 0.552674710 1.105974250 0.232685450 O5 O -0.141714960 0.983111170 0.142110330 O6 O -0.061256900 1.125101510 0.128028420 H1 H 0.172708390 0.835276960 0.024920360 H2 H 0.118919710 1.142969240 0.072477920 H3 H 0.435299770 0.948816480 -0.027345180 H4 H 0.286413610 0.955829370 -0.064273390 H5 H 0.319059650 0.854101890 -0.031069200 H6 H 0.028010990 0.791799210 0.106436840 H7 H -0.052902060 0.801450600 0.048986340 H8 H -0.122944210 0.860309130 0.100176530 H9 H 0.352790830 1.247407210 -0.064776700 H10 H 0.450350060 1.165744400 -0.099969050 H11 H 0.521313020 1.211613830 -0.045205570 H12 H 0.187130130 1.206407860 0.143914550 H13 H 0.553216790 0.970805740 0.165909280 H14 H 0.387406820 0.959573450 0.097946970 H15 H 0.245144740 1.334131110 0.186687710 H16 H 0.259290440 1.338446200 0.250836020 H17 H 0.143993410 1.257620240 0.223103740 H18 H 0.543644490 0.969352360 0.254182990 H19 H 0.655087960 1.044889580 0.287711550 H20 H 0.708037260 1.005012250 0.229768960 H21 H -0.269546910 1.143879230 0.149190780 H22 H -0.145469740 1.231165910 0.164669840 H23 H -0.148787500 1.124733370 0.197036340 #END data_NPL2016_0K_TUQCOX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.9025 _cell_length_b 5.8729 _cell_length_c 20.8802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.496320540 0.132538070 0.857522560 O2 O 0.588268480 0.085581480 0.943601320 N1 N 0.478087820 -0.633353900 1.042526410 N2 N 0.315914570 -0.757946250 1.032319490 N3 N 0.516911290 0.033221740 0.907541550 C1 C 0.406637960 -0.791308830 1.060186550 C2 C 0.328354160 -0.569270410 0.995167580 C3 C 0.428515850 -0.483459420 1.000652940 C4 C 0.581709670 -0.607002760 1.069441580 C5 C 0.589029860 -0.416610230 1.118200530 C6 C 0.674226110 -0.270510240 1.117627670 C7 C 0.682855030 -0.097040230 1.162797420 C8 C 0.605818180 -0.067751900 1.208695050 C9 C 0.520112760 -0.212214370 1.209173130 C10 C 0.511672640 -0.385645590 1.164125600 C11 C 0.481278790 -0.290325390 0.974347490 C12 C 0.450049550 -0.161326280 0.924744620 C13 C 0.357679850 -0.198077980 0.884325580 C14 C 0.354447690 -0.382698030 0.842174960 C15 C 0.265914390 -0.425099820 0.806106900 C16 C 0.179881910 -0.283304900 0.811896280 C17 C 0.182863580 -0.098200330 0.853606800 C18 C 0.271412330 -0.055453390 0.889624420 H1 H 0.425327000 -0.928479690 1.092623240 H2 H 0.266025700 -0.502059150 0.966519170 H3 H 0.636795690 -0.578986550 1.030561210 H4 H 0.601735940 -0.770229510 1.091347350 H5 H 0.733779000 -0.290954320 1.081399920 H6 H 0.749108350 0.016215280 1.161617270 H7 H 0.612038060 0.067928120 1.243647130 H8 H 0.459524370 -0.189098610 1.244522630 H9 H 0.444172030 -0.495562040 1.164252100 H10 H 0.553263310 -0.238459160 0.996775240 H11 H 0.421380430 -0.493112710 0.838152710 H12 H 0.264069490 -0.568662200 0.773528710 H13 H 0.110791860 -0.316619220 0.783912920 H14 H 0.116201900 0.012891710 0.858073340 H15 H 0.273920980 0.088178280 0.922142340 #END data_NPL2016_0K_TUQCOX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.2481 _cell_length_b 6.1779 _cell_length_c 12.8368 _cell_angle_alpha 90.0 _cell_angle_beta 96.6274 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.106144770 0.353108040 0.450990610 O2 O 0.191332890 0.427792060 0.571254040 N1 N 0.292748430 1.122300500 0.497902700 N2 N 0.290650160 1.249890970 0.335344410 N3 N 0.155257110 0.465902650 0.487997800 C1 C 0.316065730 1.275962880 0.434710000 C2 C 0.249367530 1.070649050 0.333432450 C3 C 0.249507480 0.983609610 0.433496580 C4 C 0.316609240 1.090644050 0.608852680 C5 C 0.369205200 0.908544120 0.628931170 C6 C 0.365676540 0.770123600 0.713974570 C7 C 0.414329730 0.604294190 0.734545920 C8 C 0.466717570 0.575068480 0.669688360 C9 C 0.470150940 0.711934800 0.584136790 C10 C 0.421609020 0.877755700 0.563756780 C11 C 0.219759560 0.794574290 0.475274620 C12 C 0.171593650 0.658942740 0.426817760 C13 C 0.130334980 0.687177880 0.323625860 C14 C 0.091581510 0.876811990 0.302431790 C15 C 0.055019510 0.911191980 0.203950530 C16 C 0.056972540 0.756564790 0.125369430 C17 C 0.095336020 0.566968590 0.145934860 C18 C 0.131724350 0.532132330 0.244442490 H1 H 0.350617590 1.404385490 0.465315090 H2 H 0.221613940 1.010798460 0.261537450 H3 H 0.339558310 1.244208220 0.637774210 H4 H 0.271397200 1.061468240 0.651005520 H5 H 0.324326130 0.790467560 0.763859940 H6 H 0.410748060 0.496869780 0.800422840 H7 H 0.504363750 0.445298830 0.685147150 H8 H 0.510504910 0.688857090 0.532891780 H9 H 0.424023990 0.981815950 0.496276190 H10 H 0.240473650 0.746469650 0.553935960 H11 H 0.090302750 0.997125270 0.363546490 H12 H 0.024966890 1.058413950 0.188661690 H13 H 0.028555110 0.783302300 0.048551130 H14 H 0.096830730 0.445865500 0.085175570 H15 H 0.161218330 0.384294310 0.260438200 #END data_NPL2016_0K_UCECAG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0642 _cell_length_b 18.2641 _cell_length_c 8.0782 _cell_angle_alpha 90.0 _cell_angle_beta 88.949 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.414639110 0.494860850 0.173298100 N2 N 0.594687300 0.779401600 0.273881800 N3 N 0.628859870 0.516855000 0.376910450 C1 C 0.460259000 0.561849400 0.198476920 C2 C 0.408035160 0.624473870 0.122175640 C3 C 0.450550320 0.694180240 0.145694060 C4 C 0.549828900 0.704837370 0.247393000 C5 C 0.606063860 0.646747400 0.322894130 C6 C 0.561882760 0.576425740 0.299168400 Cl1 Cl 0.283501790 0.611142660 -0.005639290 O1 O 0.545629270 0.828906880 0.197974760 O2 O 0.678183340 0.787250760 0.369434070 O3 O 0.729671220 0.530102710 0.427460770 O4 O 0.580602370 0.455961640 0.386043510 H1 H 0.343210150 0.488496370 0.099302140 H2 H 0.447891740 0.451579770 0.235181490 H3 H 0.408720500 0.740681520 0.087235990 H4 H 0.684026220 0.655257420 0.398901980 N4 N 0.085878700 0.967333160 0.826719030 N5 N -0.077152150 0.682012480 0.690772050 N6 N -0.125626430 0.945559030 0.615711850 C7 C 0.043599440 0.900254330 0.793694430 C8 C 0.100440650 0.836988030 0.860845230 C9 C 0.061983970 0.767094630 0.829175830 C10 C -0.036990830 0.756774470 0.726722080 C11 C -0.096179480 0.815259780 0.657419750 C12 C -0.056903780 0.885943810 0.690523730 Cl2 Cl 0.224852760 0.849889370 0.989104890 O5 O -0.029213920 0.632133030 0.766811980 O6 O -0.156262590 0.674415660 0.588416920 O7 O -0.215867170 0.929829990 0.538962360 O8 O -0.089285270 1.008970480 0.633954680 H5 H 0.153531110 0.973469500 0.907160520 H6 H 0.045158290 1.011663850 0.778424980 H7 H 0.106664220 0.720210170 0.881871250 H8 H -0.172474950 0.806852300 0.578312870 #END data_NPL2016_0K_UCECAG02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.7065 _cell_length_b 4.4063 _cell_length_c 12.7909 _cell_angle_alpha 90.0 _cell_angle_beta 103.5073 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860022090 0.784038430 0.715865100 C2 C 0.732835000 0.575665910 0.656644320 C3 C 0.583684370 0.483602800 0.691782540 C4 C 0.558891610 0.591211900 0.788394620 C5 C 0.680109520 0.792361360 0.851129450 C6 C 0.826701540 0.882828960 0.815579590 Cl1 Cl 0.978934210 1.134922990 0.894508620 N1 N 1.003912620 0.882431100 0.683781710 N2 N 0.750669510 0.453967970 0.553103450 N3 N 0.400129730 0.499355590 0.825160230 O1 O 0.858284230 0.576143610 0.508413670 O2 O 0.656217350 0.240387540 0.515160980 O3 O 0.303950770 0.305219090 0.772946940 O4 O 0.375221870 0.621846010 0.906371990 H1 H 1.084840430 1.036198170 0.728915130 H2 H 1.018837870 0.829610400 0.609673310 H3 H 0.490097890 0.326759400 0.644072150 H4 H 0.656798170 0.874660660 0.926208160 #END data_NPL2016_0K_UCECAG03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.8551 _cell_length_b 8.9749 _cell_length_c 13.1365 _cell_angle_alpha 90.8153 _cell_angle_beta 85.8879 _cell_angle_gamma 63.7596 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011964970 0.743744570 0.005463880 C2 C -0.074675010 0.757542310 0.106675510 C3 C -0.240120390 0.892011420 0.142905890 C4 C -0.329200260 1.021616420 0.078430610 C5 C -0.254695250 1.016038160 -0.020495650 C6 C -0.086522210 0.879664680 -0.056504100 Cl1 Cl 0.036863150 0.594830050 0.187605430 N1 N 0.175037140 0.610432060 -0.025725130 N2 N -0.506288660 1.165515280 0.117014900 N3 N -0.016990330 0.880635520 -0.162850300 O1 O -0.565297820 1.166319960 0.206000180 O2 O -0.583072330 1.275190600 0.058083190 O3 O -0.117072360 0.992448310 -0.214633630 O4 O 0.139398840 0.768030550 -0.195309750 H1 H 0.233314230 0.517317780 0.021663400 H2 H 0.236490690 0.603107580 -0.096903150 H3 H -0.302069550 0.899413210 0.220031760 H4 H -0.325443420 1.115723040 -0.070189220 C7 C 0.308965340 0.585056780 0.416785650 C8 C 0.223687890 0.656329390 0.516276390 C9 C 0.203901410 0.808314940 0.551189900 C10 C 0.269916710 0.898240450 0.487214500 C11 C 0.354495980 0.836879620 0.390425790 C12 C 0.373675760 0.682887390 0.355477510 Cl2 Cl 0.140950040 0.543484180 0.596639280 N4 N 0.324208610 0.436198260 0.386373040 N5 N 0.249253580 1.060719000 0.524483660 N6 N 0.465593810 0.625062060 0.252025580 O5 O 0.169693330 1.111666330 0.610242920 O6 O 0.312225420 1.134720600 0.467608220 O7 O 0.523181470 0.712252200 0.204936750 O8 O 0.480824130 0.490671350 0.217193130 H5 H 0.275940250 0.373913860 0.434105650 H6 H 0.383636360 0.387952480 0.315593430 H7 H 0.138402570 0.859339770 0.626803250 H8 H 0.405995940 0.906673980 0.341687070 #END data_NPL2016_0K_UNEWUF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6456 _cell_length_b 8.3926 _cell_length_c 11.8816 _cell_angle_alpha 77.8213 _cell_angle_beta 82.3606 _cell_angle_gamma 72.179 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.502595900 0.498054630 0.748629810 O1 O 0.721742590 0.174305930 0.991979730 O2 O 0.844817380 -0.359357960 1.081827140 N1 N 0.583390960 0.123257260 0.830355770 N2 N 0.633166610 -0.038749820 0.873193310 N3 N 0.865395310 -0.060613290 1.112652960 C1 C 0.448835850 0.354037850 0.684518410 C2 C 0.360965100 0.414745510 0.586967050 C3 C 0.317700870 0.302110800 0.535290200 C4 C 0.362923910 0.128818520 0.581900970 C5 C 0.450604510 0.068091180 0.679333060 C6 C 0.494937140 0.180132500 0.732198130 C7 C 0.722210730 -0.097021100 0.962554950 C8 C 0.769524790 0.018054280 1.023939630 C9 C 0.921209460 0.011989990 1.190135270 C10 C 0.885709390 0.187921400 1.183376100 C11 C 0.945217170 0.250805110 1.262635910 C12 C 1.040100460 0.140448660 1.348551940 C13 C 1.075267760 -0.034377050 1.354638600 C14 C 1.017864260 -0.101855600 1.276711410 C15 C 1.058153160 -0.291797500 1.285393340 C16 C 0.763953100 -0.284403510 0.998910320 C17 C 0.705258290 -0.384665400 0.930334890 H1 H 0.614062380 0.205451220 0.870676410 H2 H 0.889895300 -0.189894640 1.127703760 H3 H 0.327341900 0.549737470 0.552425540 H4 H 0.249214950 0.349696490 0.459220150 H5 H 0.329588700 0.040321590 0.542133860 H6 H 0.486440200 -0.065785000 0.716572820 H7 H 0.812507170 0.272798810 1.116335110 H8 H 0.916728840 0.387262540 1.256544670 H9 H 1.086451580 0.189412830 1.410305250 H10 H 1.149176590 -0.121402300 1.421454590 H11 H 1.132736390 -0.334518530 1.209416820 H12 H 0.948970520 -0.334443970 1.293276090 H13 H 1.126341080 -0.357819760 1.360825720 H14 H 0.762994070 -0.519322900 0.960230240 H15 H 0.734415730 -0.349828530 0.838037280 H16 H 0.572919630 -0.358084900 0.943518830 #END data_NPL2016_0K_UNEWUF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.9843 _cell_length_b 10.954 _cell_length_c 19.3781 _cell_angle_alpha 73.1142 _cell_angle_beta 86.672 _cell_angle_gamma 90.4426 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.294369300 0.013479830 0.134195610 O1 O 0.143356030 0.311015260 0.001414900 O2 O -0.301529810 0.407296390 -0.106228760 N1 N -0.021967510 0.102621100 0.063448650 N2 N -0.146588320 0.151728270 0.024710500 N3 N 0.012729410 0.464644930 -0.084053070 C1 C 0.107020530 -0.077002020 0.145092000 C2 C 0.100057810 -0.201481480 0.190259300 C3 C -0.047452940 -0.274221720 0.199365270 C4 C -0.187479330 -0.221550790 0.163007980 C5 C -0.180683640 -0.097246570 0.117925230 C6 C -0.033004690 -0.022934690 0.108358200 C7 C -0.136610970 0.267091970 -0.020928600 C8 C 0.019261250 0.349806140 -0.033404650 C9 C 0.140361630 0.559205920 -0.110021770 C10 C 0.302656200 0.545686950 -0.085527720 C11 C 0.422324740 0.643159460 -0.113537010 C12 C 0.382218570 0.754230100 -0.165615830 C13 C 0.220513010 0.767153370 -0.189663610 C14 C 0.097509100 0.671569790 -0.162818910 C15 C -0.076522380 0.688237870 -0.189935560 C16 C -0.293118260 0.306313420 -0.058083710 C17 C -0.447403410 0.220026110 -0.033616850 H1 H 0.086173340 0.158154720 0.055879280 H2 H -0.099553170 0.479028150 -0.107460800 H3 H 0.210409260 -0.240245940 0.217816590 H4 H -0.052571830 -0.371269430 0.234590660 H5 H -0.302817790 -0.277659960 0.169820680 H6 H -0.288003420 -0.055073040 0.089290630 H7 H 0.332821290 0.459574760 -0.044934910 H8 H 0.547542620 0.631478570 -0.094159240 H9 H 0.475417040 0.830176980 -0.187405300 H10 H 0.188165120 0.853485470 -0.230332790 H11 H -0.083290460 0.778229480 -0.232494350 H12 H -0.171489570 0.688321850 -0.146852260 H13 H -0.113032410 0.611718590 -0.212329280 H14 H -0.551507920 0.267012850 -0.063735380 H15 H -0.476530480 0.201451410 0.024282690 H16 H -0.426927000 0.127744040 -0.043250410 Cl2 Cl 0.189656310 0.638582110 0.376387620 O3 O 0.356160900 0.798032050 0.507324130 O4 O 0.815866320 0.801126650 0.601861980 N4 N 0.513498080 0.657565060 0.441933380 N5 N 0.643954830 0.670376020 0.476971190 N6 N 0.501413560 0.876398030 0.584649220 C18 C 0.379378490 0.572152070 0.356604670 C19 C 0.384507600 0.504016960 0.306287400 C20 C 0.533807320 0.450671350 0.290204510 C21 C 0.677524850 0.466215000 0.324684680 C22 C 0.672591120 0.534429820 0.374843330 C23 C 0.523023320 0.588386880 0.391650470 C24 C 0.640552200 0.739255580 0.522438790 C25 C 0.486317570 0.807233580 0.537529420 C26 C 0.378636430 0.946340610 0.610893680 C27 C 0.210109620 0.946268470 0.594623720 C28 C 0.095641110 1.017259020 0.622692900 C29 C 0.147154110 1.088674810 0.666700000 C30 C 0.315076970 1.088689100 0.682468040 C31 C 0.433128580 1.018805680 0.655277860 C32 C 0.614312170 1.021024550 0.672989470 C33 C 0.801495050 0.744881190 0.556035710 C34 C 0.954063440 0.684277020 0.531117220 H17 H 0.406345710 0.703031810 0.452193620 H18 H 0.617193860 0.870878230 0.605001610 H19 H 0.271346950 0.493317900 0.280242610 H20 H 0.537494550 0.397522140 0.250981460 H21 H 0.794362410 0.425122540 0.312341710 H22 H 0.783071440 0.547664300 0.401799420 H23 H 0.171134390 0.891297350 0.560135620 H24 H -0.034519870 1.016323290 0.609756710 H25 H 0.058021410 1.144061230 0.688517140 H26 H 0.356402250 1.144408810 0.716627450 H27 H 0.632410090 1.083556640 0.706769010 H28 H 0.698137540 1.055415560 0.624235150 H29 H 0.656419280 0.926138890 0.702127710 H30 H 1.031435310 0.649150330 0.576971520 H31 H 1.026306980 0.758318120 0.489588000 H32 H 0.922338610 0.608120350 0.508310910 #END data_NPL2016_0K_UNEWUF02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3683 _cell_length_b 14.1615 _cell_length_c 15.0412 _cell_angle_alpha 105.7183 _cell_angle_beta 102.1864 _cell_angle_gamma 102.1324 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.298396370 0.866022280 0.291157250 O1 O 0.213020840 0.881701390 0.530756100 O2 O -0.219535070 0.879330540 0.631706010 N1 N 0.005862330 0.871400710 0.374050010 N2 N -0.110997980 0.871480010 0.419310250 N3 N 0.109584910 0.887605090 0.661210530 C1 C 0.090959020 0.857665850 0.228156640 C2 C 0.054503400 0.847514360 0.131014720 C3 C -0.109174760 0.840864030 0.080277130 C4 C -0.235629990 0.844449860 0.127396430 C5 C -0.199368710 0.854525170 0.224381220 C6 C -0.035145330 0.861209910 0.276280600 C7 C -0.078729520 0.875604770 0.509885600 C8 C 0.094643290 0.881713110 0.568225980 C9 C 0.254332280 0.894406470 0.733048540 C10 C 0.416534690 0.905124670 0.719132670 C11 C 0.553983130 0.911594420 0.793307850 C12 C 0.531837470 0.907501520 0.881339020 C13 C 0.370157950 0.896732130 0.894676090 C14 C 0.229619920 0.889931060 0.821996000 C15 C 0.056011630 0.878072260 0.838512690 C16 C -0.228354420 0.874673770 0.548024890 C17 C -0.396095230 0.868032040 0.481065840 H1 H 0.125924100 0.874671450 0.411941400 H2 H -0.001617610 0.886167860 0.679270650 H3 H 0.154779510 0.844919490 0.096072130 H4 H -0.137330070 0.832948140 0.004538670 H5 H -0.363408950 0.839374240 0.088345620 H6 H -0.295901570 0.857502060 0.261952410 H7 H 0.432688470 0.907791260 0.650568590 H8 H 0.678887110 0.919847270 0.781608790 H9 H 0.638879150 0.912532620 0.939132410 H10 H 0.351747700 0.893379050 0.963129620 H11 H 0.062746040 0.876871990 0.911362480 H12 H -0.036749290 0.807143950 0.788000810 H13 H 0.004040190 0.940804080 0.829599220 H14 H -0.495461000 0.852132170 0.515873070 H15 H -0.425380690 0.808949760 0.411474830 H16 H -0.389800280 0.940609330 0.467571480 Cl2 Cl 0.092531830 0.374891350 0.123657640 O3 O -0.002386560 0.370764820 0.357344120 O4 O -0.442677310 0.349897320 0.452266940 N4 N -0.206705200 0.365720280 0.201991760 N5 N -0.326526160 0.359115020 0.245092780 N6 N -0.108378220 0.372522460 0.486441250 C18 C -0.110520710 0.376249770 0.063363040 C19 C -0.139835390 0.382016470 -0.029129180 C20 C -0.300147500 0.382929210 -0.077757390 C21 C -0.430389790 0.378192620 -0.033167580 C22 C -0.401162640 0.372650330 0.059265850 C23 C -0.240417540 0.371504370 0.108950980 C24 C -0.296351970 0.358885320 0.334397250 C25 C -0.122310570 0.367631090 0.393767190 C26 C 0.035307850 0.377660940 0.558089690 C27 C 0.194694290 0.379727990 0.542130640 C28 C 0.331081340 0.384863260 0.616249900 C29 C 0.310762410 0.388145580 0.706285510 C30 C 0.152011700 0.386279860 0.721740030 C31 C 0.012643150 0.381184010 0.649226490 C32 C -0.157643480 0.379386460 0.668193490 C33 C -0.449226910 0.350049620 0.369976810 C34 C -0.616977250 0.342565000 0.302498620 H17 H -0.086978600 0.369778640 0.241224840 H18 H -0.221435620 0.367039590 0.502994040 H19 H -0.036751200 0.385632540 -0.062192480 H20 H -0.322732950 0.387388960 -0.149883990 H21 H -0.555535310 0.379001960 -0.070572680 H22 H -0.500568980 0.369232220 0.094943660 H23 H 0.209691450 0.377353750 0.472221680 H24 H 0.453758580 0.386331590 0.602933860 H25 H 0.416998110 0.392170360 0.764036780 H26 H 0.135084070 0.388893250 0.791814720 H27 H -0.150285200 0.381747930 0.742031950 H28 H -0.257827930 0.310344440 0.620092780 H29 H -0.200159880 0.444681310 0.657833220 H30 H -0.717516610 0.322683220 0.335459200 H31 H -0.642448820 0.286041880 0.231858850 H32 H -0.613277530 0.416164540 0.291610130 #END data_NPL2016_0K_UVEXID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.3523 _cell_length_b 14.5953 _cell_length_c 10.1258 _cell_angle_alpha 90.0 _cell_angle_beta 96.1352 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.495639570 1.069040260 0.515676580 N1 N 0.900944380 1.283984990 1.816164100 N2 N 0.862252740 1.031288930 1.579293730 C1 C 0.869512220 1.249183520 1.715210870 C2 C 0.848174730 1.109736690 1.584545280 C3 C 0.830852790 1.206388180 1.591012490 C4 C 0.781443130 1.256489820 1.481754860 C5 C 0.747316660 1.213779960 1.355896970 C6 C 0.701367380 1.260846570 1.243858020 C7 C 0.676033250 1.211821240 1.120336560 C8 C 0.630436680 1.249106420 1.002116480 C9 C 0.596829350 1.201170790 0.877508630 C10 C 0.616573930 1.106508260 0.860758510 C11 C 0.582712390 1.063907720 0.740257500 C12 C 0.527287920 1.114836010 0.631413880 C13 C 0.507282390 1.208792190 0.645157110 C14 C 0.542110650 1.250854730 0.766602870 C15 C 0.767459950 1.358922300 1.491135460 C16 C 0.679929050 1.362942780 1.250301570 C17 C 0.658979500 1.395525330 1.390195420 C18 C 0.649013410 1.499821560 1.397280220 H1 H 0.466507240 1.111674470 0.446225160 H2 H 0.761311760 1.140352280 1.349301320 H3 H 0.693683610 1.138540440 1.126617090 H4 H 0.613256910 1.322479430 0.997383540 H5 H 0.659662430 1.065699940 0.943278030 H6 H 0.598213500 0.991235810 0.727469460 H7 H 0.464545090 1.248670480 0.561120420 H8 H 0.526350000 1.323893860 0.776266060 H9 H 0.751250600 1.378858030 1.591958530 H10 H 0.860187520 1.390191150 1.471828430 H11 H 0.764706480 1.397943900 1.217062360 H12 H 0.596547590 1.382883310 1.180939180 H13 H 0.567242450 1.365837760 1.414917860 H14 H 0.634109280 1.522337050 1.497467600 H15 H 0.568027130 1.525372440 1.329088320 H16 H 0.738093620 1.532203000 1.370802660 #END data_NPL2016_0K_UVEXID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.5023 _cell_length_b 13.5343 _cell_length_c 13.2293 _cell_angle_alpha 90.0 _cell_angle_beta 102.9304 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243283940 0.233549580 0.816711240 C2 C 0.394374710 0.088490370 0.787278430 C3 C 0.372126810 0.192647780 0.777794850 C4 C 0.468925120 0.251180360 0.731750000 C5 C 0.596354980 0.209621880 0.691158970 C6 C 0.705954260 0.265210760 0.654685730 C7 C 0.832776250 0.216065830 0.617938860 C8 C 0.952505920 0.261153010 0.583140730 C9 C 1.077476250 0.213348870 0.541607680 C10 C 1.114011430 0.111934740 0.554399780 C11 C 1.233704570 0.069394560 0.513424580 C12 C 1.322078850 0.127353620 0.458156110 C13 C 1.289730860 0.228307910 0.445629360 C14 C 1.169742890 0.270273920 0.487568710 C15 C 0.446705120 0.361676570 0.728339340 C16 C 0.518087500 0.411435890 0.644785930 C17 C 0.691706560 0.376259970 0.652284490 C18 C 0.508677700 0.523931370 0.651442250 N1 N 0.138544640 0.266815030 0.848350400 N2 N 0.412429370 0.003929610 0.794991860 O1 O 1.438020170 0.081317640 0.419518190 H1 H 0.608669740 0.129853190 0.692542690 H2 H 0.828090690 0.135889990 0.618737190 H3 H 0.954794610 0.341339320 0.581159120 H4 H 1.048623120 0.066000250 0.598048230 H5 H 1.262173700 -0.008439290 0.523676460 H6 H 1.358550600 0.273752120 0.403445170 H7 H 1.145742670 0.348789900 0.477671140 H8 H 0.319055450 0.380104930 0.718255380 H9 H 0.506720540 0.391069590 0.804688700 H10 H 0.446921770 0.387621590 0.569028040 H11 H 0.771360980 0.407459700 0.721970300 H12 H 0.734710830 0.405746670 0.586466030 H13 H 0.567122930 0.559383760 0.595238150 H14 H 0.569741030 0.549883420 0.728647290 H15 H 0.383601980 0.549282770 0.636634590 H16 H 1.494230560 0.129305800 0.386981010 #END data_NPL2016_0K_VALPII # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.2543 _cell_length_b 9.2763 _cell_length_c 18.1306 _cell_angle_alpha 90.0 _cell_angle_beta 101.9709 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.412713600 0.662631320 0.236127000 O2 O -0.017508660 0.542372840 0.358392890 O3 O -0.244800400 0.615899360 0.427534440 O4 O 0.295003330 0.529520580 0.064021800 O5 O 0.002580160 0.617021310 0.095640560 N1 N 0.429966140 0.873079510 0.302481480 N2 N 0.501020410 0.869717930 0.180839120 N3 N -0.090103140 0.774663550 0.365360010 N4 N -0.118838550 0.634609800 0.384919580 N5 N 0.217579700 0.764204380 0.047432700 N6 N 0.170730320 0.626552290 0.071952310 C1 C 0.446134830 0.791659040 0.239870460 C2 C 0.291992740 0.818813700 0.352141020 C3 C 0.048570180 0.813673100 0.313589920 C4 C 0.596953380 0.791505980 0.125418160 C5 C 0.445596920 0.796212990 0.046962200 H1 H 0.426930940 0.981150730 0.295348160 H2 H 0.560695450 0.969983690 0.193126650 H3 H -0.188255650 0.843556760 0.385645940 H4 H 0.143117610 0.835768280 0.075989820 H5 H 0.316020580 0.887378190 0.402116900 H6 H 0.345601770 0.710109980 0.369636220 H7 H -0.007081290 0.919649430 0.291069160 H8 H 0.025386750 0.736581060 0.267112590 H9 H 0.618868600 0.679901910 0.144108410 H10 H 0.756466490 0.836690650 0.122581650 H11 H 0.443107030 0.903904260 0.022319500 H12 H 0.501973620 0.720743730 0.009073200 #END data_NPL2016_0K_VALPII01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 11.1387 _cell_length_b 9.2853 _cell_length_c 20.2531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.185559350 0.045300530 0.402153340 O2 O -0.152938150 -0.078558600 0.415363530 O3 O -0.317403500 0.013681590 0.456124650 O4 O 0.353917520 -0.103887490 0.279317170 O5 O 0.178848920 -0.022297380 0.248397660 N1 N 0.120822050 0.268417690 0.433491620 N2 N 0.320312940 0.231058410 0.404555370 N3 N -0.196933410 0.152711900 0.396802290 N4 N -0.222755130 0.019743970 0.425625280 N5 N 0.327187320 0.132332290 0.264968530 N6 N 0.283083100 -0.008568770 0.265340420 C1 C 0.207871070 0.171399940 0.413129730 C2 C 0.001165930 0.213049780 0.448698190 C3 C -0.071415090 0.189349700 0.385142240 C4 C 0.418722420 0.145715900 0.378590710 C5 C 0.434516070 0.162691450 0.303646110 H1 H 0.147887830 0.352693430 0.461137860 H2 H 0.324601040 0.339492320 0.403057130 H3 H -0.249650300 0.227110240 0.419085620 H4 H 0.256215500 0.199559630 0.269593850 H5 H -0.043840380 0.292551060 0.479843380 H6 H 0.007135540 0.111376000 0.475668610 H7 H -0.071702760 0.287434860 0.355400300 H8 H -0.030789420 0.103240490 0.356297790 H9 H 0.398936670 0.033697980 0.390128450 H10 H 0.502344420 0.175527760 0.403339290 H11 H 0.459260680 0.273351790 0.291116330 H12 H 0.506058210 0.092180220 0.286265780 #END data_NPL2016_0K_VATRIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,+z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,+y,1/2+z 8 +x,1/2-y,1/2+z _cell_length_a 10.7755 _cell_length_b 18.2302 _cell_length_c 15.1108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760326820 0.125010530 0.097324300 C2 C 0.843162260 0.069358180 0.060101760 C3 C 0.919570190 0.028668560 0.111266420 C4 C 1.002191770 -0.003558370 0.261614410 C5 C 1.000891400 0.007981340 0.351934910 C6 C 0.921049160 0.060529530 0.388878080 C7 C 0.844028310 0.101820380 0.335203890 C8 C 0.844594470 0.090497880 0.243080790 C9 C 0.923898800 0.037452640 0.205891000 N1 N 0.768147520 0.131123540 0.189183810 O1 O 0.761682070 0.153352230 0.365536970 O2 O 0.689654260 0.163589950 0.054787370 H1 H 0.839337890 0.063076110 -0.011034430 H2 H 0.979960330 -0.012053780 0.081426950 H3 H 1.063210510 -0.044213210 0.232590380 H4 H 1.060899450 -0.023599440 0.394954430 H5 H 0.919113830 0.069000960 0.459956550 H6 H 0.711562100 0.168802560 0.217233260 H7 H 0.783446600 0.167013060 0.425045470 C10 C 0.486516350 0.260027470 0.199120820 C11 C 0.384080180 0.304343900 0.233587910 C12 C 0.308555610 0.343427090 0.179986580 C13 C 0.248059870 0.383917570 0.027208430 C14 C 0.269327450 0.381766570 -0.062869680 C15 C 0.367028680 0.339498220 -0.097110480 C16 C 0.443429050 0.300034290 -0.041040230 C17 C 0.422470810 0.301762180 0.050870080 C18 C 0.324313220 0.343898190 0.085383520 N2 N 0.497568510 0.262542050 0.107177670 O3 O 0.540008410 0.256748830 -0.068495410 O4 O 0.557964660 0.223717160 0.243847540 H8 H 0.372876040 0.303760970 0.304728630 H9 H 0.233497600 0.375749750 0.207793580 H10 H 0.172717640 0.416314150 0.054172000 H11 H 0.210716050 0.412439400 -0.107780770 H12 H 0.383101860 0.337475520 -0.167978510 H13 H 0.568815250 0.233359700 0.081474850 H14 H 0.556498250 0.266211940 -0.130024580 #END data_NPL2016_0K_VATRIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.2519 _cell_length_b 4.9644 _cell_length_c 14.6025 _cell_angle_alpha 90.0 _cell_angle_beta 95.8949 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.917297760 0.018869280 0.093050720 O2 O 0.934447910 0.389499560 -0.206275720 C1 C 0.799460830 0.463168250 -0.087835720 C2 C 0.831008000 0.528181450 -0.176773500 C3 C 0.737701060 0.325848300 0.087967420 C4 C 0.759071670 0.721682750 -0.228003600 C5 C 0.848159820 0.189046640 0.052008870 C6 C 0.693993170 0.593351350 -0.051816770 C7 C 0.666166040 0.515415240 0.039098210 C8 C 0.654322440 0.852957560 -0.192026740 C9 C 0.622007120 0.789502940 -0.105111530 N1 N 0.870288210 0.270462430 -0.036586070 H1 H 0.953376040 0.462536500 -0.264508290 H2 H 0.717593730 0.266097050 0.156361260 H3 H 0.783939380 0.770878480 -0.296527870 H4 H 0.585138020 0.613693660 0.067978120 H5 H 0.599115740 1.003839930 -0.233145060 H6 H 0.541053890 0.889300300 -0.076919280 H7 H 0.947947850 0.182514500 -0.062005620 #END data_NPL2016_0K_VAWDOM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.9529 _cell_length_b 6.376 _cell_length_c 21.1144 _cell_angle_alpha 90.0 _cell_angle_beta 98.3299 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.325045570 0.894195700 0.998438100 Cl2 Cl 0.077933120 0.884863530 1.077765620 O1 O 0.576027790 0.768345060 1.101009410 O2 O 0.220372380 0.775587810 1.216619920 N1 N 0.417830540 0.782410870 1.170948270 C1 C 0.334491680 0.477409970 1.035795840 C2 C 0.335569940 0.706740520 1.062581450 C3 C 0.214299760 0.704709590 1.102341890 C4 C 0.162147500 0.472483570 1.094380300 C5 C 0.274442480 0.332407990 1.127872500 C6 C 0.376392210 0.334759140 1.093169080 C7 C 0.179879110 0.436474490 1.023485260 C8 C 0.460738580 0.757987390 1.111200200 C9 C 0.277948690 0.759960990 1.170728510 C10 C 0.510914830 0.817164360 1.228384310 C11 C 0.575177990 1.010411680 1.238363400 C12 C 0.664975710 1.043782210 1.294351990 C13 C 0.688833290 0.885407870 1.340040240 C14 C 0.623072010 0.692913620 1.329748530 C15 C 0.533834820 0.657989020 1.273692200 H1 H 0.392286490 0.463422550 0.996153180 H2 H 0.061952560 0.454055010 1.108263860 H3 H 0.271003650 0.254656420 1.173115950 H4 H 0.475245380 0.262586410 1.104466500 H5 H 0.155538510 0.276684850 1.007475690 H6 H 0.123938900 0.548320160 0.990598030 H7 H 0.555219530 1.131911460 1.202428750 H8 H 0.715870730 1.193650240 1.302326840 H9 H 0.758460000 0.912073010 1.383702790 H10 H 0.641221750 0.569856110 1.365336270 H11 H 0.481737740 0.509485350 1.265000300 #END data_NPL2016_0K_VAWDOM11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 12.423 _cell_length_b 18.6055 _cell_length_c 6.5178 _cell_angle_alpha 90.0 _cell_angle_beta 119.1513 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.121718480 0.204013490 0.872871990 Cl2 Cl 0.129563550 0.033789310 0.865739480 O1 O 0.394545150 0.245691050 1.241701510 O2 O 0.406636310 -0.000017440 1.217570400 N1 N 0.429337260 0.123265650 1.258721420 C1 C 0.186716080 0.175777920 1.335925880 C2 C 0.226039830 0.160801180 1.144668390 C3 C 0.230664780 0.076600870 1.140566860 C4 C 0.194857920 0.054795400 1.332263570 C5 C 0.298915240 0.080195720 1.567739820 C6 C 0.293893380 0.151860310 1.570279580 C7 C 0.096106300 0.112788850 1.285065390 C8 C 0.357420140 0.185055540 1.215827400 C9 C 0.363909210 0.058578930 1.206438520 C10 C 0.558754970 0.126184440 1.335546750 C11 C 0.600331610 0.113063330 1.175911090 C12 C 0.726026030 0.116515580 1.251612810 C13 C 0.808762760 0.133518120 1.484506040 C14 C 0.765978810 0.146995970 1.642582370 C15 C 0.640463900 0.143272170 1.568323880 H1 H 0.153817820 0.230388340 1.326677540 H2 H 0.169068480 -0.001465280 1.319340240 H3 H 0.367496800 0.045279190 1.698851250 H4 H 0.357558390 0.188165300 1.703869740 H5 H 0.019759570 0.112034470 1.105459420 H6 H 0.061739680 0.110231080 1.410045740 H7 H 0.534755440 0.100024600 0.995518260 H8 H 0.759211020 0.106113870 1.128517170 H9 H 0.906567800 0.136362950 1.542708970 H10 H 0.830218480 0.160408750 1.823563730 H11 H 0.605432250 0.153673400 1.688447690 #END data_NPL2016_0K_VIHGID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6187 _cell_length_b 9.2455 _cell_length_c 10.6744 _cell_angle_alpha 70.9863 _cell_angle_beta 77.6973 _cell_angle_gamma 75.1862 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.222895210 0.314901480 0.855190870 N1 N 0.339831240 0.283973740 1.066366360 N2 N 0.114061370 0.509833370 1.153665800 C1 C 0.510847870 0.273582740 0.861771960 C2 C 0.376200430 0.302287890 0.793222380 C3 C 0.402516160 0.317145670 0.655899240 C4 C 0.557561880 0.308741690 0.585349530 C5 C 0.690787590 0.285237400 0.650112380 C6 C 0.666469650 0.268384230 0.786028830 C7 C 0.486963630 0.255607400 1.006021840 C8 C 0.631249010 0.211221640 1.077199630 C9 C 0.647368600 0.304959290 1.151450520 C10 C 0.777460950 0.262942070 1.222465520 C11 C 0.891399730 0.125526890 1.221908950 C12 C 0.875280720 0.030888160 1.149141500 C13 C 0.746177470 0.073854780 1.076534220 C14 C 0.293660750 0.255715630 1.205414970 C15 C 0.167841000 0.369521560 1.247223150 C16 C 0.107465660 0.342107900 1.383656220 C17 C 0.168328510 0.204841870 1.476427370 C18 C 0.291360930 0.091923570 1.434945530 C19 C 0.353231670 0.117948430 1.300038020 H1 H 0.230427960 0.304803890 0.949982500 H2 H -0.003141950 0.559598990 1.175791170 H3 H 0.143017540 0.502980570 1.058535740 H4 H 0.297570600 0.336988830 0.607405220 H5 H 0.575143030 0.321581170 0.478933770 H6 H 0.811828040 0.280997310 0.594529890 H7 H 0.769116220 0.252192950 0.835860420 H8 H 0.557245880 0.410388070 1.153384810 H9 H 0.789347720 0.336848910 1.279085240 H10 H 0.992174790 0.092308790 1.278122860 H11 H 0.963081270 -0.076451700 1.148876230 H12 H 0.733208480 0.000035570 1.020264900 H13 H 0.012238590 0.430088030 1.416200800 H14 H 0.119128810 0.185760540 1.581459510 H15 H 0.337914050 -0.015938190 1.506880160 H16 H 0.447062690 0.030236250 1.266454790 #END data_NPL2016_0K_VIHGID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.3854 _cell_length_b 20.534 _cell_length_c 14.2562 _cell_angle_alpha 90.0 _cell_angle_beta 97.5415 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.662755890 0.193587320 0.807498470 N1 N 0.884223760 0.251095730 0.842429890 N2 N 0.842682280 0.379642920 0.877437030 C1 C 0.843218330 0.149800230 0.913689270 C2 C 0.712582250 0.147764260 0.868492060 C3 C 0.631543070 0.096285440 0.887868930 C4 C 0.675843660 0.048814710 0.953122400 C5 C 0.802409380 0.051326090 1.000772770 C6 C 0.884144400 0.101136030 0.980657110 C7 C 0.932474280 0.200816740 0.889803490 C8 C 1.074537650 0.194267630 0.922074890 C9 C 1.141678280 0.246428110 0.968914570 C10 C 1.274724180 0.242319230 0.996692760 C11 C 1.342622760 0.186566780 0.976554500 C12 C 1.276616390 0.134695780 0.929195380 C13 C 1.143022320 0.138360600 0.902462310 C14 C 0.958823330 0.297513870 0.800542460 C15 C 0.928621360 0.363624110 0.813686830 C16 C 0.993762540 0.411302370 0.767955260 C17 C 1.085688340 0.394005880 0.709825600 C18 C 1.114566090 0.328657270 0.696300320 C19 C 1.051033780 0.280819530 0.741731430 H1 H 0.732384480 0.226914020 0.806225210 H2 H 0.778243740 0.343849720 0.886000230 H3 H 0.799441740 0.423461670 0.865452870 H4 H 0.533366990 0.095696170 0.851261120 H5 H 0.611195450 0.009727850 0.967781360 H6 H 0.836230850 0.014729390 1.052923870 H7 H 0.981925580 0.103387440 1.017529630 H8 H 1.088921320 0.290011210 0.983348880 H9 H 1.325662730 0.282821480 1.033496070 H10 H 1.446584220 0.183633460 0.997633300 H11 H 1.329044000 0.091376630 0.912950330 H12 H 1.091719760 0.098113230 0.865294550 H13 H 0.971880980 0.462229630 0.778648970 H14 H 1.134516460 0.431748020 0.674735940 H15 H 1.185307280 0.314999870 0.650397640 H16 H 1.071426690 0.229809750 0.731319540 O2 O 0.318590250 0.057956050 0.740181600 N3 N 0.097761180 -0.000340580 0.699693290 N4 N 0.135679210 -0.125963370 0.646794640 C20 C 0.141345260 0.101478700 0.630765240 C21 C 0.270916570 0.103489960 0.677808330 C22 C 0.352710950 0.154895120 0.659517330 C23 C 0.309616210 0.202614550 0.594276940 C24 C 0.183479910 0.200577880 0.545823900 C25 C 0.101020520 0.150743740 0.564714470 C26 C 0.051397750 0.050290380 0.652607600 C27 C -0.090115160 0.057460490 0.618487070 C28 C -0.151129960 0.011545210 0.555290480 C29 C -0.282864780 0.017153680 0.522838950 C30 C -0.354731690 0.068342850 0.553708750 C31 C -0.294184800 0.114288070 0.616554030 C32 C -0.161987540 0.109223490 0.648232750 C33 C 0.019287180 -0.049144820 0.732807790 C34 C 0.047161180 -0.114098650 0.710215000 C35 C -0.022722250 -0.164341600 0.746489800 C36 C -0.117043400 -0.150677970 0.804414680 C37 C -0.143669650 -0.086508250 0.827188630 C38 C -0.075356210 -0.036105690 0.791179920 H17 H 0.249800200 0.024023780 0.738849380 H18 H 0.202738270 -0.090418540 0.644896980 H19 H 0.175697720 -0.170854880 0.651325900 H20 H 0.450284600 0.155432170 0.697181250 H21 H 0.374803280 0.241693160 0.580530950 H22 H 0.150453660 0.237655770 0.494221800 H23 H 0.003151540 0.148973980 0.527833990 H24 H -0.095034950 -0.028617770 0.532562500 H25 H -0.329561850 -0.018586610 0.473770440 H26 H -0.457573320 0.072441830 0.528787140 H27 H -0.349754860 0.154166000 0.640719930 H28 H -0.114318890 0.145161730 0.696540410 H29 H -0.002690970 -0.214357770 0.728544170 H30 H -0.169587050 -0.190402150 0.832041980 H31 H -0.216395340 -0.075746820 0.872880890 H32 H -0.093873680 0.014013620 0.808812670 #END data_NPL2016_0K_VOBNAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.3404 _cell_length_b 9.1974 _cell_length_c 7.7655 _cell_angle_alpha 90.0 _cell_angle_beta 99.1216 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.194196410 0.916999550 0.183301140 N2 N 0.264829640 0.963057270 0.287091370 N3 N 0.326609280 1.039955430 0.227452100 N4 N 0.281337840 0.936655210 -0.338241100 C1 C 0.320910330 1.066251780 0.056185080 C2 C 0.248239740 1.017946440 -0.061167330 C3 C 0.182492210 0.946460490 0.010951620 C4 C 0.397847730 1.142280170 -0.001109240 C5 C 0.243885260 1.044191270 -0.254224310 C6 C 0.098496560 0.895697180 -0.091370880 C7 C 0.048512850 0.986427450 -0.214037470 C8 C -0.032064670 0.938374430 -0.303857500 C9 C -0.063273140 0.800347840 -0.272210630 C10 C -0.014201240 0.710433670 -0.148475230 C11 C 0.065834560 0.758311180 -0.057014200 O1 O 0.214691690 1.156282640 -0.323707820 H1 H 0.425469900 1.076257460 -0.096358810 H2 H 0.448183670 1.162461320 0.111701640 H3 H 0.376929230 1.245321220 -0.064767130 H4 H 0.293211730 0.838477540 -0.281871980 H5 H 0.277261140 0.942447980 -0.469071770 H6 H 0.072393460 1.094010720 -0.238221280 H7 H -0.070652310 1.009430470 -0.397916070 H8 H -0.125972420 0.763212760 -0.342720720 H9 H -0.038720910 0.603484080 -0.122410300 H10 H 0.103571000 0.690991010 0.042287850 #END data_NPL2016_0K_VOBNAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.455 _cell_length_b 14.8303 _cell_length_c 7.5224 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.771754290 0.888333640 0.118293430 N2 N 0.701462580 0.812295170 0.126226020 N3 N 0.562447040 0.810852140 0.145991070 N4 N 0.506967580 1.107141520 0.320153860 C1 C 0.489523040 0.888103620 0.158333240 C2 C 0.558402090 0.971630130 0.153132160 C3 C 0.705590210 0.968663960 0.136635640 C4 C 0.332990730 0.878399880 0.184330310 C5 C 0.471887850 1.056458420 0.176502240 C6 C 0.801481170 1.047586530 0.137624300 C7 C 0.760487090 1.131648780 0.070004620 C8 C 0.853653530 1.204086920 0.073767310 C9 C 0.988214210 1.193932840 0.146632160 C10 C 1.030027990 1.110469170 0.213435150 C11 C 0.937778270 1.037568910 0.208046400 O1 O 0.380624910 1.077763230 0.070395270 H1 H 0.305318920 0.892097580 0.323116040 H2 H 0.302619460 0.809279320 0.154148910 H3 H 0.274877840 0.925679050 0.101069990 H4 H 0.572196030 1.085273420 0.416709390 H5 H 0.453163280 1.164491110 0.345009610 H6 H 0.657752140 1.139973890 0.008826060 H7 H 0.821388790 1.268390440 0.018728290 H8 H 1.060458120 1.250640670 0.150026770 H9 H 1.134867340 1.102007280 0.269153500 H10 H 0.969785000 0.972108220 0.257038860 #END data_NPL2016_0K_VUFGEI # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 9.7181 _cell_length_b 9.1321 _cell_length_c 10.8765 _cell_angle_alpha 90.0 _cell_angle_beta 113.3607 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.230557300 0.870782930 0.640820340 O2 O 0.386589960 1.077343100 0.359561340 O3 O 0.771315840 1.125317920 0.357671600 O4 O 0.610673180 0.922158680 0.639978570 N1 N 0.311488260 1.058596880 0.544016520 N2 N 0.686853580 0.941959890 0.456097310 C1 C 0.220552750 0.942139200 0.543701760 C2 C 0.107960880 0.920237230 0.399833460 C3 C 0.120015470 1.061364060 0.328937450 C4 C 0.278800170 1.121264320 0.412265300 C5 C 0.407539380 0.925126530 0.346719640 C6 C 0.440688000 1.097055430 0.664557660 C7 C 0.289268350 1.288557950 0.412560600 C8 C 0.196082000 1.370044010 0.475760070 C9 C 0.217895960 1.535965740 0.475311510 C10 C 0.779435140 1.056318030 0.455528520 C11 C 0.893200010 1.077696990 0.598767430 C12 C 0.877785440 0.939607890 0.671977010 C13 C 0.719067690 0.879330460 0.587971190 C14 C 0.591301080 1.074412040 0.654713980 C15 C 0.557516080 0.903690760 0.335512650 C16 C 0.709712750 0.711873440 0.585667630 C17 C 0.804659540 0.632728410 0.522900130 C18 C 0.785363890 0.466435950 0.523179280 H1 H -0.003035010 0.900201760 0.398830330 H2 H 0.140425380 0.822638450 0.359786450 H3 H 0.105894180 1.046490750 0.225162660 H4 H 0.036511140 1.140200650 0.330308880 H5 H 0.405719240 0.865226730 0.432750600 H6 H 0.319147090 0.881762100 0.255193670 H7 H 0.433266100 1.211671800 0.690901690 H8 H 0.433717360 1.028176940 0.743808010 H9 H 0.407461440 1.318519280 0.463714670 H10 H 0.256520120 1.322571120 0.308370080 H11 H 0.224789700 1.331676110 0.578230080 H12 H 0.077096710 1.344939050 0.421177370 H13 H 0.144969170 1.593577690 0.514079850 H14 H 0.333763070 1.566758710 0.536728150 H15 H 0.191833010 1.576044110 0.373729190 H16 H 1.004812760 1.094416190 0.600116040 H17 H 0.863501050 1.177584250 0.637953490 H18 H 0.889801820 0.958237660 0.774730900 H19 H 0.961385200 0.858941890 0.674428210 H20 H 0.593803940 1.133915700 0.568672030 H21 H 0.679776430 1.116618650 0.746673610 H22 H 0.565312500 0.789408130 0.308412220 H23 H 0.563625670 0.973471320 0.256474020 H24 H 0.591853430 0.681295940 0.533241680 H25 H 0.741474820 0.676134210 0.689308680 H26 H 0.775823580 0.671481200 0.420532430 H27 H 0.923202270 0.659393250 0.577854200 H28 H 0.858964420 0.410526100 0.484111110 H29 H 0.669927030 0.434166990 0.461883970 H30 H 0.812271510 0.425855110 0.624737440 #END data_NPL2016_0K_VUFGEI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 22.0738 _cell_length_b 6.6618 _cell_length_c 12.551 _cell_angle_alpha 90.0 _cell_angle_beta 100.556 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.167487860 0.909943630 0.285494830 O2 O 0.205970670 1.446431810 0.488228650 O3 O 0.332814180 1.591205360 0.714248390 O4 O 0.293957730 1.053601090 0.512090660 N1 N 0.164481430 1.126494970 0.427712400 N2 N 0.335513800 1.373872760 0.572275620 C1 C 0.157568280 1.074398690 0.319933890 C2 C 0.135197630 1.259840230 0.253033500 C3 C 0.117725660 1.409382640 0.334960630 C4 C 0.150920070 1.335624050 0.447825910 C5 C 0.250034730 1.461741360 0.419296130 C6 C 0.187710340 0.983476930 0.512686800 C7 C 0.112420730 1.359878020 0.536859480 C8 C 0.052760840 1.237702220 0.521718680 C9 C 0.021686480 1.250730630 0.620942170 C10 C 0.342034840 1.425977100 0.680001610 C11 C 0.364207220 1.240585960 0.747139640 C12 C 0.382273340 1.091778890 0.665391880 C13 C 0.348962550 1.164486730 0.552354910 C14 C 0.249762290 1.039886350 0.580815510 C15 C 0.312329200 1.516689340 0.487201950 C16 C 0.387487490 1.138803070 0.463455800 C17 C 0.447180460 1.260758500 0.478084160 C18 C 0.478110370 1.246693660 0.378728280 H1 H 0.097036760 1.218529450 0.188699350 H2 H 0.172672920 1.312788360 0.214189780 H3 H 0.068115850 1.407230900 0.332177790 H4 H 0.130821760 1.564009790 0.322249550 H5 H 0.237066660 1.579687350 0.358222430 H6 H 0.253699860 1.319263200 0.377951970 H7 H 0.154567040 0.963912950 0.566942500 H8 H 0.191674750 0.841363450 0.471324020 H9 H 0.102464150 1.519944570 0.542445870 H10 H 0.141786360 1.320574530 0.614068530 H11 H 0.020655240 1.291578900 0.450500210 H12 H 0.062056760 1.080704660 0.504998220 H13 H -0.022894590 1.174493780 0.606586580 H14 H 0.050337580 1.182433800 0.692042170 H15 H 0.013654150 1.407072530 0.641168270 H16 H 0.402102660 1.282503910 0.811822620 H17 H 0.326583730 1.186872870 0.785369950 H18 H 0.431885500 1.095853660 0.668346530 H19 H 0.369687430 0.936633330 0.678158120 H20 H 0.262816870 0.922229440 0.642040190 H21 H 0.245979570 1.182774400 0.621620170 H22 H 0.345355970 1.535158290 0.432643410 H23 H 0.308805680 1.659195980 0.528465410 H24 H 0.397390110 0.978580690 0.458515750 H25 H 0.358127600 1.177222790 0.386093760 H26 H 0.479353570 1.207331850 0.549326750 H27 H 0.437946370 1.417951360 0.494475910 H28 H 0.522718490 1.322765050 0.392738680 H29 H 0.449403000 1.314565390 0.307556440 H30 H 0.486060110 1.090129700 0.358816830 #END data_NPL2016_0K_VUJZAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.1606 _cell_length_b 7.1422 _cell_length_c 9.8682 _cell_angle_alpha 81.206 _cell_angle_beta 86.4177 _cell_angle_gamma 83.3969 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.187133100 0.151692530 0.456692400 N1 N 0.332381400 0.223055010 0.187304050 N2 N 0.682463210 0.117418160 0.190369250 N3 N 0.584897210 0.092566260 0.318975020 N4 N 0.129008060 0.304653820 0.140409360 C1 C 0.564478920 0.248784610 -0.039117080 C2 C 0.403555610 0.345726740 -0.125844650 C3 C 0.452247350 0.389683490 -0.266001660 C4 C 0.659894110 0.338281600 -0.321186560 C5 C 0.820720210 0.241793500 -0.235138920 C6 C 0.773985530 0.197282960 -0.095448740 C7 C 0.526992030 0.198157940 0.109655650 C8 C 0.369129680 0.154142940 0.324269740 H1 H 0.242111200 0.384883960 -0.083224050 H2 H 0.326423630 0.464670770 -0.332122660 H3 H 0.696689870 0.372847960 -0.430378960 H4 H 0.982956600 0.201099160 -0.277228750 H5 H 0.897910510 0.122512550 -0.028152010 H6 H 0.019617720 0.208392310 0.171759670 H7 H 0.082518380 0.416945460 0.192026230 H8 H 0.670362600 0.027940390 0.399999480 #END data_NPL2016_0K_VUJZAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4002 _cell_length_b 24.0416 _cell_length_c 7.0638 _cell_angle_alpha 90.0 _cell_angle_beta 102.5204 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.094863280 0.006849170 0.804923250 N1 N 0.470679550 0.079151990 0.759913650 N2 N 0.267292000 0.046247980 0.491599860 N3 N 0.443801130 0.081180960 0.444363820 N4 N 0.552866060 0.089647570 0.957959280 C1 C 0.780096200 0.140514660 0.623924420 C2 C 0.568769170 0.101285350 0.609793950 C3 C 0.874980840 0.149572500 0.456438840 C4 C 0.273284240 0.043126950 0.683641500 C5 C 1.071886020 0.186812370 0.459529930 C6 C 1.177483060 0.215638200 0.629239590 C7 C 0.886252410 0.169620350 0.793913660 C8 C 1.083897630 0.206906400 0.795423050 H1 H 0.140556340 0.026293680 0.388403090 H2 H 0.792121210 0.127056070 0.325407660 H3 H 0.637428050 0.054293170 1.020422690 H4 H 0.393548690 0.094921130 1.011332100 H5 H 1.143744370 0.193328720 0.329442540 H6 H 1.331672090 0.244653940 0.631511040 H7 H 0.814374910 0.162710490 0.923091880 H8 H 1.164587860 0.229237570 0.927668330 #END data_NPL2016_0K_VUNYUY10 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.1648 _cell_length_b 20.6303 _cell_length_c 11.5067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.213958400 0.360204470 0.849209100 O1 O 0.331267970 0.377373850 1.030092670 O2 O 0.071204350 0.374366930 0.676958120 O3 O -0.036756040 0.283149410 0.931568710 O4 O 0.101794190 0.192046600 0.886560630 C1 C 0.120710930 0.463458080 0.812641190 C2 C 0.052337790 0.518922530 0.765602720 C3 C 0.065701790 0.576185450 0.829893790 C4 C 0.145336010 0.577107020 0.937393250 C5 C 0.214178420 0.520794070 0.984119830 C6 C 0.200171540 0.464384360 0.919873580 C7 C 0.259079940 0.397560760 0.946080810 C8 C 0.126175020 0.396026710 0.766151660 C9 C 0.232575450 0.291059600 0.844195220 C10 C 0.082100430 0.256834850 0.892481870 H1 H -0.009213090 0.517578170 0.682279730 H2 H 0.013376310 0.620606720 0.796063420 H3 H 0.153504200 0.622228280 0.985227370 H4 H 0.275957740 0.520869390 1.067392140 H5 H 0.251317550 0.275893630 0.754347210 H6 H 0.339101120 0.276985540 0.895552150 H7 H 0.006215800 0.172058590 0.921202050 #END data_NPL2016_0K_VUNYUY11 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.3297 _cell_length_b 10.9473 _cell_length_c 12.1204 _cell_angle_alpha 87.3707 _cell_angle_beta 88.4468 _cell_angle_gamma 73.359 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.492290040 0.695109140 0.171768500 O2 O 0.863092810 0.280286100 0.208618500 O3 O 0.741308090 0.495914980 0.513362000 O4 O 0.953343620 0.484546350 0.373299690 N1 N 0.677151710 0.490171450 0.219223490 C1 C 0.601877430 0.594884550 0.146348580 C2 C 0.792884560 0.383828290 0.165217780 C3 C 0.685603700 0.553413510 0.035994350 C4 C 0.800409530 0.427839640 0.047337520 C5 C 0.896909740 0.363541850 -0.042086440 C6 C 0.875554170 0.429571590 -0.144624900 C7 C 0.760460340 0.555472880 -0.155979680 C8 C 0.663007710 0.619476620 -0.065146000 C9 C 0.628723970 0.487902030 0.334823080 C10 C 0.796264850 0.488004970 0.406110920 H1 H 0.850108120 0.497697000 0.556165550 H2 H 0.985471770 0.265935000 -0.032262920 H3 H 0.949269190 0.382534370 -0.216576060 H4 H 0.746696360 0.604065990 -0.236556260 H5 H 0.573175350 0.716941160 -0.072904830 H6 H 0.510698770 0.572379920 0.350713410 H7 H 0.583786110 0.403110300 0.357810910 O5 O 0.805074440 0.773250420 0.321653930 O6 O 0.522751980 1.204754090 0.289885560 O7 O 0.766371410 0.958745740 -0.009999970 O8 O 0.926514240 1.006928090 0.130035820 N2 N 0.646433540 0.985341940 0.280485650 C11 C 0.748235710 0.882553670 0.348617970 C12 C 0.604585110 1.102576920 0.332284340 C13 C 0.765545280 0.939144670 0.456029430 C14 C 0.680026870 1.070387890 0.446256810 C15 C 0.674722360 1.148708440 0.533397420 C16 C 0.758814180 1.091191460 0.632052820 C17 C 0.844542460 0.959632010 0.641843750 C18 C 0.849007060 0.881296000 0.553299780 C19 C 0.616367180 0.974504540 0.165207420 C20 C 0.789463800 0.982314360 0.096079790 H8 H 0.874663600 0.969438210 -0.052742540 H9 H 0.608071690 1.250543140 0.524753890 H10 H 0.757891080 1.149394860 0.702110720 H11 H 0.908749520 0.917896010 0.719340420 H12 H 0.915269010 0.779285690 0.559809970 H13 H 0.587708860 0.883897420 0.152051290 H14 H 0.493858370 1.052416320 0.138405190 #END data_NPL2016_0K_VUPTAC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.2096 _cell_length_b 5.9998 _cell_length_c 11.7416 _cell_angle_alpha 90.0 _cell_angle_beta 93.0898 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.200654650 0.664678590 0.098702920 N2 N -0.051631030 0.487536220 0.187873140 N3 N 0.097767980 0.331656260 0.151817900 N4 N 0.320810370 0.829015240 0.047383550 N5 N -0.090379410 0.884476790 0.166669270 C1 C 0.012467540 0.683302210 0.154747430 C2 C 0.244619650 0.438872520 0.099616180 H1 H 0.382189220 0.938214840 0.106654930 H2 H 0.228535220 0.911579910 -0.012874440 H3 H 0.007379810 1.018774790 0.173344690 H4 H -0.208120060 0.885852130 0.222527170 H5 H 0.384363060 0.370723330 0.061598650 #END data_NPL2016_0K_VUPTAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 +x,1/2-y,1/2+z 8 1/2-x,1/2+y,+z _cell_length_a 5.5499 _cell_length_b 11.3067 _cell_length_c 13.795 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.039118260 0.402902520 0.142421690 N2 N 0.064507200 0.595400890 0.122836730 N3 N 0.256877390 0.542588690 0.073789670 N4 N 0.378485220 0.341057060 0.045574970 N5 N -0.055557400 0.293146440 0.168732270 C1 C -0.061645480 0.511785290 0.162556660 C2 C 0.236521960 0.428506930 0.085969760 H1 H 0.531152880 0.374337670 0.016306400 H2 H 0.416797100 0.271894570 0.089483570 H3 H 0.058798200 0.251736220 0.215080510 H4 H -0.079541570 0.242642560 0.108630130 H5 H -0.221537520 0.521100430 0.206213210 #END data_NPL2016_0K_VURYOW # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 3.876 _cell_length_b 16.6796 _cell_length_c 18.1301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.939090880 0.639442240 0.003568090 N2 N 0.969595410 0.441273560 0.082943490 N3 N 0.880904870 0.276974950 0.210832240 C1 C 1.006318790 0.560692780 0.008246420 C2 C 1.171918600 0.518606040 -0.048363710 C3 C 1.270303160 0.559787100 -0.111465670 C4 C 1.201299700 0.641507720 -0.116399710 C5 C 1.035172680 0.678261370 -0.057276370 C6 C 0.893585990 0.519239440 0.076803390 C7 C 0.713677830 0.561051700 0.131545610 C8 C 0.612241440 0.519745860 0.194403120 C9 C 0.691470440 0.438885880 0.201086080 C10 C 0.872106970 0.401728500 0.143676970 C11 C 0.960423560 0.315041310 0.147894500 C12 C 1.115476280 0.275776310 0.088282180 C13 C 1.190700520 0.194720130 0.094621580 C14 C 1.109318460 0.155139520 0.159936120 C15 C 0.954644390 0.199178980 0.216197310 H1 H 1.219455880 0.455214850 -0.041538890 H2 H 1.398856410 0.528647340 -0.156176000 H3 H 1.273551610 0.676026140 -0.164577200 H4 H 0.976351220 0.741917440 -0.058871170 H5 H 0.659423390 0.623966960 0.123389930 H6 H 0.472111870 0.550326980 0.237831210 H7 H 0.619696700 0.403797590 0.248770390 H8 H 1.172989560 0.309459740 0.038890290 H9 H 1.310717570 0.162815510 0.049286560 H10 H 1.163390970 0.091943280 0.167303200 H11 H 0.886658220 0.170609340 0.268045510 #END data_NPL2016_0K_VURYOW02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8661 _cell_length_b 16.027 _cell_length_c 13.7077 _cell_angle_alpha 90.0 _cell_angle_beta 109.104 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.670320210 0.102223050 0.770615810 C2 C 0.651417540 0.127175830 0.669182000 C3 C 0.551807100 0.096106400 0.592450240 C4 C 0.476263570 0.041670240 0.619840000 C5 C 0.503080230 0.019694870 0.723765150 C6 C 0.423733050 -0.037240250 0.757216640 C7 C 0.434299430 -0.043711220 0.861626230 C8 C 0.356458520 -0.096253050 0.888908700 C9 C 0.271293940 -0.140512850 0.812514090 C10 C 0.266988580 -0.130338070 0.709984760 C11 C 0.176927190 -0.175948870 0.625224540 C12 C 0.166356510 -0.161646560 0.521887410 C13 C 0.080286200 -0.205115970 0.445442060 C14 C 0.007322980 -0.261390320 0.473973160 C15 C 0.024374590 -0.271391480 0.578759050 N1 N 0.598444010 0.050097720 0.798007510 N2 N 0.341284670 -0.079314290 0.683298810 N3 N 0.106563640 -0.230035700 0.652914920 H1 H 0.746773660 0.125212820 0.832858690 H2 H 0.712789910 0.169774830 0.651339030 H3 H 0.533192730 0.114240110 0.512526170 H4 H 0.397744780 0.015630740 0.563514930 H5 H 0.502674990 -0.008132750 0.917813970 H6 H 0.361919830 -0.102505930 0.969071910 H7 H 0.208657100 -0.182411170 0.829232890 H8 H 0.225721020 -0.117482690 0.504241150 H9 H 0.070164280 -0.195268700 0.364773980 H10 H -0.060982030 -0.296656590 0.416935730 H11 H -0.030626250 -0.314673620 0.604356690 C16 C 0.468506180 0.242954760 0.827995050 C17 C 0.438316080 0.262219880 0.723499850 C18 C 0.334881260 0.227215250 0.655746300 C19 C 0.266631540 0.174936730 0.694695700 C20 C 0.304298280 0.159080430 0.800912820 C21 C 0.233889200 0.103889120 0.846525190 C22 C 0.266383880 0.094027670 0.953602740 C23 C 0.197146780 0.042548370 0.992565780 C24 C 0.098500840 0.002746780 0.924805000 C25 C 0.072431660 0.016099040 0.818828630 C26 C -0.031401320 -0.025860560 0.742957420 C27 C -0.049459190 -0.021428320 0.636954320 C28 C -0.147204610 -0.061998330 0.569163420 C29 C -0.223885480 -0.105777990 0.608743170 C30 C -0.198358110 -0.106969790 0.715391370 N4 N 0.403808690 0.192891160 0.866412360 N5 N 0.139017930 0.065549590 0.780969620 N6 N -0.104810490 -0.068378760 0.781339520 H12 H 0.548418930 0.269003470 0.883502350 H13 H 0.494233550 0.303378830 0.696515200 H14 H 0.307757040 0.240622980 0.573792210 H15 H 0.185394300 0.146252120 0.645754780 H16 H 0.344109860 0.126494870 1.002634620 H17 H 0.219903470 0.033515200 1.075144690 H18 H 0.041245340 -0.037752480 0.950740060 H19 H 0.013045410 0.013356710 0.610564170 H20 H -0.163307270 -0.059668770 0.486671060 H21 H -0.301248800 -0.138311060 0.558705720 H22 H -0.255742550 -0.140551370 0.749488210 #END data_NPL2016_0K_WACHEP # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.0557 _cell_length_b 16.8375 _cell_length_c 15.5738 _cell_angle_alpha 90.0 _cell_angle_beta 90.9691 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.939970800 0.260407300 0.835046390 C2 C 0.721485950 0.210328560 0.838562220 C3 C 0.648369500 0.180094710 0.917840720 C4 C 0.793654210 0.199607910 0.991740770 C5 C 1.014313830 0.248896020 0.986781220 C6 C 1.089212720 0.279735590 0.908029700 C7 C 0.958951040 0.459863430 0.767793080 C8 C 0.881697930 0.484831990 0.849714160 C9 C 0.987906360 0.551908700 0.888919980 C10 C 1.179606690 0.595251360 0.846345800 C11 C 1.258882740 0.572969120 0.764829650 C12 C 1.147389540 0.506406480 0.725680610 N1 N 0.856632140 0.390486750 0.728837380 O1 O 1.306128950 0.325655550 0.739340930 O2 O 0.915881830 0.253972260 0.666782800 Cl1 Cl 0.632937630 0.432352880 0.902910470 Cl2 Cl 1.240296090 0.482564950 0.621705760 S1 S 1.028555820 0.303503280 0.734510610 H1 H 0.614369640 0.194923300 0.780160150 H2 H 0.479156230 0.140874900 0.921810080 H3 H 0.735874820 0.175787740 1.053277350 H4 H 1.128326240 0.263258240 1.044214130 H5 H 1.260809490 0.317654240 0.902422340 H6 H 0.921238720 0.569388820 0.951758770 H7 H 1.265793470 0.647280950 0.876627530 H8 H 1.404850790 0.607082950 0.730778080 H9 H 0.658762880 0.382621670 0.732808960 #END data_NPL2016_0K_WACHEP02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.0107 _cell_length_b 14.2156 _cell_length_c 18.3784 _cell_angle_alpha 90.0 _cell_angle_beta 95.9174 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.376403910 0.553386770 0.645279990 Cl2 Cl 0.958610880 0.825889880 0.524626940 S1 S 0.613448620 0.784253160 0.708209720 O1 O 0.327504380 0.773641060 0.687105610 O2 O 0.740444970 0.762855210 0.781008420 N1 N 0.769098890 0.713758710 0.650301290 C1 C 0.643743260 0.692164750 0.580107830 C2 C 0.703376080 0.740681560 0.517186360 C3 C 0.709142960 0.901463930 0.686496520 C4 C 0.932444980 0.942167700 0.725517520 C5 C 0.448801410 0.620975510 0.570828900 C6 C 0.574550780 0.720922190 0.448408320 C7 C 0.860106220 1.080542290 0.649903530 C8 C 0.556931590 0.949055140 0.630442040 C9 C 0.314640010 0.601584160 0.502430790 C10 C 1.007965700 1.032400360 0.706563520 C11 C 0.377143290 0.651820160 0.441602650 C12 C 0.634371000 1.039196030 0.612210650 H1 H 0.969148210 0.725769830 0.653989230 H2 H 1.041321820 0.903982450 0.770082410 H3 H 0.628230660 0.759462410 0.401329700 H4 H 0.919678320 1.150837280 0.635494040 H5 H 0.380967680 0.915897640 0.602468160 H6 H 0.164308700 0.546758940 0.497384650 H7 H 1.181003250 1.065314280 0.736408890 H8 H 0.273226680 0.636397190 0.388327780 H9 H 0.518290580 1.077234170 0.568736020 #END data_NPL2016_0K_WACHEP03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4268 _cell_length_b 12.2583 _cell_length_c 12.3282 _cell_angle_alpha 90.0 _cell_angle_beta 111.7723 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.476284240 0.347348720 0.090305380 Cl1 Cl 0.294259890 0.575507850 0.226801040 Cl2 Cl 0.095642010 0.256727490 -0.104597740 N1 N 0.317512700 0.427480410 0.036125010 O1 O 0.565242280 0.373645520 0.019478350 O2 O 0.422457740 0.238205670 0.100253390 C1 C 0.576818380 0.398354310 0.234542200 C2 C 0.192455120 0.408038100 0.070400540 C3 C 0.083068970 0.328262100 0.013439490 C4 C 0.666456030 0.491540050 0.248964040 C5 C 0.168367290 0.468983440 0.158526360 C6 C 0.552585780 0.349079830 0.327854180 C7 C 0.045381560 0.449626540 0.192049420 C8 C -0.057064020 0.367016830 0.137073810 C9 C 0.620596880 0.394506160 0.438627650 C10 C 0.733701300 0.536036400 0.360071670 C11 C 0.710141850 0.487934550 0.454553780 C12 C -0.039079580 0.306669390 0.047632690 H1 H 0.684705250 0.526913170 0.174735330 H2 H 0.482579380 0.276540550 0.313081340 H3 H 0.031155350 0.498607000 0.260248700 H4 H -0.152696210 0.350470120 0.163187180 H5 H 0.603473950 0.356953880 0.512373380 H6 H 0.804636430 0.608088470 0.373040860 H7 H 0.762463350 0.523169130 0.540926190 H8 H -0.120143380 0.243877340 0.002725870 H9 H 0.343021650 0.506963320 0.030429840 #END data_NPL2016_0K_WANMUU # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,2/3+z 3 -x+y,-x,1/3+z _cell_length_a 16.1122 _cell_length_b 16.1122 _cell_length_c 6.0794 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123935070 0.169556390 0.544566890 C2 C 0.136455860 0.232051420 0.371406960 C3 C 0.217595250 0.322312880 0.360330550 C4 C 0.287984060 0.351751390 0.521886740 C5 C 0.276427730 0.290175570 0.694522910 C6 C 0.195013960 0.199862250 0.705639970 O1 O 0.043193210 0.082043120 0.548434390 Cl1 Cl 0.048355570 0.195429540 0.167212520 H1 H 0.048616460 0.046208300 0.668832820 H2 H 0.225032820 0.368891420 0.224355190 H3 H 0.351123420 0.422193750 0.512141210 H4 H 0.330629350 0.312136530 0.821344620 H5 H 0.185802110 0.151856620 0.840647860 C7 C 0.494853760 0.241045430 0.022462840 C8 C 0.442139460 0.238639210 0.207816500 C9 C 0.347164900 0.167201980 0.232405240 C10 C 0.303136120 0.096504580 0.072488490 C11 C 0.354886020 0.097997620 -0.112153320 C12 C 0.449937390 0.169754890 -0.136832280 O2 O 0.587527700 0.312574680 0.005509140 Cl2 Cl 0.497131290 0.327115600 0.410106280 H6 H 0.615218120 0.299155640 -0.120304630 H7 H 0.308429990 0.167460610 0.377576110 H8 H 0.229094440 0.040933570 0.092813310 H9 H 0.321536030 0.043431410 -0.237858620 H10 H 0.490274670 0.171193440 -0.281286760 C13 C 0.378154780 0.830097850 0.537548160 C14 C 0.363011040 0.869992210 0.347828550 C15 C 0.417390980 0.967674830 0.307027200 C16 C 0.488222240 1.027380970 0.454882580 C17 C 0.504061380 0.988523230 0.643780530 C18 C 0.449398500 0.890683030 0.684625560 O3 O 0.322952230 0.734081530 0.570460710 Cl3 Cl 0.274216390 0.795303950 0.160769870 H11 H 0.346604150 0.718437580 0.700272320 H12 H 0.403815620 0.996214050 0.158878160 H13 H 0.530435240 1.103476030 0.421977320 H14 H 0.558947280 1.034125030 0.760228170 H15 H 0.461561420 0.860347200 0.832317690 #END data_NPL2016_0K_WANMUU01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.4821 _cell_length_b 4.842 _cell_length_c 18.9672 _cell_angle_alpha 90.0 _cell_angle_beta 95.8295 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.789034520 0.461353210 0.217179850 Cl1 Cl 0.742232330 0.098329290 0.092482510 C1 C 0.948542730 0.488109210 0.176051330 C2 C 0.947944830 0.326695970 0.114841670 C3 C 1.108819100 0.345067480 0.071930290 C4 C 1.271590130 0.528429220 0.088941920 C5 C 1.272797000 0.692110780 0.149304700 C6 C 1.112691730 0.671275330 0.192560470 H1 H 0.769367220 0.636361600 0.239611230 H2 H 1.104141420 0.216787090 0.025077160 H3 H 1.396025070 0.542714060 0.055112890 H4 H 1.398632160 0.835632280 0.163096850 H5 H 1.114396150 0.795578650 0.240232060 #END data_NPL2016_0K_WANSAG # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.779 _cell_length_b 5.9273 _cell_length_c 9.2365 _cell_angle_alpha 90.0 _cell_angle_beta 114.6219 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.662075870 0.189280490 0.033631960 N1 N 0.430596210 0.196404740 -0.169224410 C1 C 0.573344620 0.277764220 -0.088476730 C2 C 0.613154380 0.479791510 -0.162920660 C3 C 0.757081700 0.542314120 -0.101843400 C4 C 0.491695680 0.602726400 -0.298510750 H1 H 0.795035940 0.684702040 -0.149025480 H2 H 0.839227330 0.448941360 -0.003177760 H3 H 0.537006480 0.752620100 -0.331293340 H4 H 0.441468690 0.496421900 -0.404890670 H5 H 0.401017550 0.657053540 -0.266256630 H6 H 0.353868570 0.265279650 -0.269491760 H7 H 0.399384420 0.061758990 -0.123681350 #END data_NPL2016_0K_WANSAG01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 5.6636 _cell_length_b 10.1905 _cell_length_c 17.0763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.223351790 0.922248930 0.438348110 N1 N 0.137875460 1.139120340 0.442420230 C1 C 0.270102140 1.034148310 0.418365650 C2 C 0.471172960 1.061538700 0.362890260 C3 C 0.489702660 1.173786870 0.323093600 C4 C 0.634517310 0.947238320 0.350517640 H1 H 0.365579920 1.253900210 0.329765980 H2 H 0.631503780 1.189173960 0.281448390 H3 H 0.775765810 0.972400960 0.309778350 H4 H 0.712536840 0.915391700 0.405904890 H5 H 0.535888000 0.863296830 0.327916040 H6 H 0.007938960 1.120407400 0.481150240 H7 H 0.198172800 1.231755330 0.439541000 #END data_NPL2016_0K_WAVZAV # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 29.2046 _cell_length_b 5.9212 _cell_length_c 8.4331 _cell_angle_alpha 90.2211 _cell_angle_beta 115.6463 _cell_angle_gamma 89.3804 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.548433980 0.148799570 0.398146420 O2 O 0.450970190 0.151078430 0.103870880 C1 C 0.599596700 0.188922150 0.464600980 C2 C 0.528325110 -0.036235350 0.282276240 C3 C 0.615895010 0.376941070 0.578419320 C4 C 0.634212730 0.057735630 0.431583430 C5 C 0.667527300 0.427253490 0.655833940 C6 C 0.702286860 0.296087710 0.622107930 C7 C 0.685803730 0.111919270 0.509993030 C8 C 0.399541420 0.189713220 0.033994810 C9 C 0.471466320 -0.034809090 0.219419910 C10 C 0.382689260 0.377585280 -0.080378620 C11 C 0.365170940 0.057359550 0.064329740 C12 C 0.330787510 0.426641280 -0.160890050 C13 C 0.296267930 0.294507610 -0.129655980 C14 C 0.313286560 0.110403500 -0.017143760 N1 N 0.579610360 0.513727010 0.598601210 N2 N 0.418705230 0.516528900 -0.096572350 H1 H 0.548282490 0.429574550 0.585827590 H2 H 0.593916960 0.609126100 0.708637330 H3 H 0.544294120 -0.196004360 0.350424500 H4 H 0.537312370 -0.021902530 0.169314390 H5 H 0.621538300 -0.086857090 0.345153280 H6 H 0.680409630 0.572099260 0.742742920 H7 H 0.742179590 0.339214450 0.683994100 H8 H 0.712489810 0.008984930 0.483011050 H9 H 0.449740420 0.432971130 -0.090929460 H10 H 0.403930650 0.620115520 -0.202141520 H11 H 0.455884040 -0.193858900 0.150909030 H12 H 0.462384770 -0.020123790 0.332288350 H13 H 0.378260390 -0.086936930 0.151372740 H14 H 0.317466120 0.571267380 -0.248336070 H15 H 0.256152910 0.336786530 -0.193873820 H16 H 0.286802380 0.006646680 0.007885270 #END data_NPL2016_0K_WAVZAV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,1/2+z 4 1/2-x,1/2+y,+z _cell_length_a 7.1414 _cell_length_b 8.0282 _cell_length_c 23.4073 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.558364130 0.089399610 0.496634900 O2 O 0.538777810 0.338665950 0.586240280 N1 N 0.324860360 0.608759890 0.588567880 N2 N 0.301923190 -0.141220120 0.475754510 C1 C 0.544996200 0.040883940 0.440537960 C2 C 0.648077430 0.107706120 0.395793940 C3 C 0.622691810 0.048390920 0.340129100 C4 C 0.494536300 -0.077916180 0.329870340 C5 C 0.391133480 -0.145253990 0.374858400 C6 C 0.413542010 -0.087501780 0.430638710 C7 C 0.704178240 0.200918600 0.512048250 C8 C 0.692782170 0.231195400 0.575592480 C9 C 0.529209860 0.417941090 0.638178770 C10 C 0.620605620 0.365711150 0.687343500 C11 C 0.597649720 0.453550140 0.738443660 C12 C 0.481142350 0.591902010 0.739826200 C13 C 0.387639870 0.643270950 0.690585080 C14 C 0.409548380 0.557888830 0.639079970 H1 H 0.205760730 0.674905820 0.593078760 H2 H 0.316123660 0.520032920 0.558151690 H3 H 0.748017390 0.206300100 0.403650860 H4 H 0.221599740 -0.240716290 0.466373020 H5 H 0.365996530 -0.142534600 0.514132430 H6 H 0.703662250 0.101475780 0.305506200 H7 H 0.474102950 -0.125152510 0.286958880 H8 H 0.290672430 -0.243918220 0.366757240 H9 H 0.689483410 0.319808980 0.489527820 H10 H 0.840695910 0.146429520 0.501320100 H11 H 0.675652590 0.112432320 0.598096390 H12 H 0.822811000 0.290168790 0.590146790 H13 H 0.709279090 0.256428140 0.686279420 H14 H 0.670134370 0.412539360 0.776568840 H15 H 0.461992500 0.660803780 0.779201210 H16 H 0.297196440 0.751819990 0.691725510 #END data_NPL2016_0K_WEBNUO # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1747 _cell_length_b 6.3644 _cell_length_c 21.2331 _cell_angle_alpha 90.0 _cell_angle_beta 94.4879 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.970783370 0.086481820 0.117955990 F2 F 0.655753330 0.049799620 0.213091720 F3 F 0.298166030 0.348542210 0.231370950 O1 O 0.401295230 0.888760520 0.060172920 O2 O 0.726895720 0.754469630 0.008706220 C1 C 0.775697040 0.409175920 0.085827290 C2 C 0.590434260 0.563081070 0.095481740 C3 C 0.427394350 0.544733460 0.144586360 C4 C 0.634586150 0.216334060 0.174938280 C5 C 0.451262460 0.371535220 0.183767240 C6 C 0.558661600 0.751803640 0.054310160 C7 C 0.795364560 0.237395780 0.125769130 H1 H 0.902789090 0.421932990 0.048002480 H2 H 0.692288400 0.880349120 -0.016096240 H3 H 0.284484330 0.664547640 0.151765430 #END data_NPL2016_0K_WEBNUO01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.7111 _cell_length_b 8.4372 _cell_length_c 13.0408 _cell_angle_alpha 105.3522 _cell_angle_beta 92.3153 _cell_angle_gamma 98.3311 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.294747230 0.789089400 0.783533630 F2 F 0.210834750 1.094263420 0.787010100 F3 F -0.132171200 1.191262510 0.865162060 O1 O -0.479363410 0.723518200 0.988850750 O2 O -0.300736990 0.514820360 0.935505020 C1 C -0.186381350 0.775583030 0.900764350 C2 C -0.009185200 0.725034360 0.860553800 C3 C 0.123136210 0.833243150 0.822605460 C4 C 0.082088500 0.990839770 0.823953110 C5 C -0.095136300 1.039044840 0.864440720 C6 C -0.229953500 0.933449440 0.903265680 C7 C -0.324057740 0.656016150 0.941718740 H1 H -0.560060760 0.639263840 1.014281370 H2 H 0.023568570 0.602668200 0.858929230 H3 H -0.366101640 0.974080720 0.934682370 F4 F 0.214927810 0.333199800 0.393790570 F5 F 0.114457040 0.464662240 0.593702940 F6 F 0.333687700 0.435750860 0.764317810 O3 O 0.866249470 0.109281770 0.618459060 O4 O 0.836712240 0.076112080 0.441425440 C8 C 0.604204440 0.219905330 0.549073860 C9 C 0.491230330 0.234472260 0.460683560 C10 C 0.326979230 0.316939370 0.476700130 C11 C 0.273295260 0.385200320 0.579163050 C12 C 0.387598830 0.369301240 0.666239720 C13 C 0.552439440 0.286984610 0.652515950 C14 C 0.778911670 0.129033650 0.528411040 H4 H 0.975300200 0.046749520 0.598520750 H5 H 0.532179950 0.182152140 0.380847200 H6 H 0.638304400 0.275804190 0.721407000 #END data_NPL2016_0K_WIZFEQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z _cell_length_a 5.6241 _cell_length_b 5.1898 _cell_length_c 10.6676 _cell_angle_alpha 90.0 _cell_angle_beta 106.9732 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.801057760 0.152151900 0.429961160 N2 N 1.198971750 -0.152173370 0.569980950 C1 C 0.884594690 0.165251740 0.560856480 C2 C 0.915725810 -0.011162860 0.370641350 C3 C 0.755304920 0.347291130 0.628900480 C4 C 1.115539320 -0.165135130 0.439082550 C5 C 1.084296640 0.011151110 0.629305940 C6 C 1.244444580 -0.347383040 0.370937950 H1 H 0.846492650 -0.020527620 0.264404730 H2 H 0.850941330 0.359633230 0.733640170 H3 H 0.564296910 0.283696720 0.616122700 H4 H 0.745538330 0.539537200 0.586029930 H5 H 1.153442510 0.020414710 0.735548820 H6 H 1.148615080 -0.359585230 0.266218490 H7 H 1.435518930 -0.284115970 0.383622790 H8 H 1.254006440 -0.539634060 0.413785820 #END data_NPL2016_0K_WIZFEQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.1812 _cell_length_b 9.7925 _cell_length_c 13.1579 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.725672370 0.614926360 0.011600020 N2 N 0.903895190 0.385105010 -0.003567000 C1 C 0.668174180 0.489417930 0.007656940 C2 C 0.759330480 0.375452960 0.000147960 C3 C 0.961386170 0.510637740 0.000250670 C4 C 0.870251980 0.624576150 0.007910890 C5 C 0.505143850 0.477331960 0.010976370 C6 C 1.124364390 0.522871870 -0.003843120 H1 H 0.713702980 0.273146500 -0.002877870 H2 H 0.915887380 0.726860100 0.011228570 H3 H 0.457087420 0.522833890 -0.057115850 H4 H 0.462024710 0.532820780 0.076395030 H5 H 0.470399380 0.370934310 0.015624220 H6 H 1.165981790 0.476762120 -0.073685480 H7 H 1.173646500 0.467918880 0.059757850 H8 H 1.159341580 0.629300530 -0.000884150 N3 N 0.849595910 0.390755340 0.253532360 N4 N 0.673864590 0.158356760 0.253690870 C7 C 0.908541390 0.265749090 0.251660690 C8 C 0.818628100 0.150477990 0.251920200 C9 C 0.614914290 0.283378160 0.255350750 C10 C 0.704821540 0.398631670 0.255346630 C11 C 1.071719430 0.255591360 0.248340940 C12 C 0.451700740 0.293622680 0.257383000 H9 H 0.865454580 0.048579170 0.250773390 H10 H 0.658011490 0.500520480 0.256965970 H11 H 1.119814670 0.320823780 0.306674190 H12 H 1.112522300 0.291284540 0.174881280 H13 H 1.108731080 0.150800120 0.259754770 H14 H 0.408525560 0.242717910 0.324891400 H15 H 0.405123300 0.242259410 0.191193240 H16 H 0.415446740 0.399749330 0.257670000 #END data_NPL2016_0K_WURMOM # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5521 _cell_length_b 12.0497 _cell_length_c 14.6763 _cell_angle_alpha 90.0 _cell_angle_beta 102.1146 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.523130590 0.054256800 0.160620890 O2 O 0.637451650 0.085893900 0.013302030 O3 O 0.825067690 -0.017978230 0.146740590 O4 O 1.031824310 0.298387650 0.174889870 N1 N 0.785739100 0.186600360 0.165340010 C1 C 1.099836430 -0.100587840 0.129400770 C2 C 0.968745360 0.206381700 0.160670720 C3 C 1.001466740 0.003930730 0.139796920 C4 C 1.068790290 0.107197840 0.143792810 S1 S 0.667292220 0.078175660 0.113462370 H1 H 0.711193180 0.253875320 0.175118220 H2 H 1.242386850 -0.084115490 0.131409500 H3 H 1.038709670 -0.140604030 0.063421980 H4 H 1.088177470 -0.158104500 0.185447180 H5 H 1.207721490 0.120319270 0.138598000 O5 O 0.850475910 0.089202330 0.505611590 O6 O 0.973707170 0.108503370 0.359558500 O7 O 0.659112260 0.169151590 0.360925240 O8 O 0.493936530 -0.155254980 0.347205270 N2 N 0.729727530 -0.034439440 0.362832240 C5 C 0.370245160 0.240820420 0.366766280 C6 C 0.546545650 -0.060883210 0.360997500 C7 C 0.485010250 0.140463170 0.367828120 C8 C 0.433016910 0.034542310 0.372134000 S2 S 0.828162340 0.084171780 0.405684380 H6 H 0.814974870 -0.096551570 0.353954070 H7 H 0.231325820 0.217834820 0.368032340 H8 H 0.371685740 0.289636880 0.304122970 H9 H 0.425018650 0.293069340 0.426989290 H10 H 0.295123500 0.015735590 0.376173640 #END data_NPL2016_0K_WURMOM01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.461 _cell_length_b 7.3981 _cell_length_c 7.552 _cell_angle_alpha 63.9883 _cell_angle_beta 72.045 _cell_angle_gamma 76.5402 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.333146940 0.288306890 0.525936830 O1 O 0.273855760 0.530197580 0.383268240 O2 O 0.034687300 0.159729490 0.239341310 O3 O 0.558383930 0.230207690 0.442813320 O4 O 0.254915100 0.266761660 0.733338190 N1 N 0.161127430 0.193211140 0.471798620 C1 C 0.208964130 0.452812580 0.131109230 C2 C 0.266195830 0.580672860 0.185522030 C3 C 0.128813940 0.258492230 0.275128890 C4 C 0.318864150 0.791053930 0.053817260 H1 H 0.106710630 0.060761560 0.578635130 H2 H 0.200865760 0.499070770 -0.023711900 H3 H 0.311966030 0.830301110 -0.101276030 H4 H 0.482419410 0.806329060 0.055499590 H5 H 0.202547760 0.896839340 0.112161450 #END data_NPL2016_0K_XAQXOE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.821 _cell_length_b 12.446 _cell_length_c 13.133 _cell_angle_alpha 90.0 _cell_angle_beta 102.243 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.471469710 0.412270730 0.591324810 O2 O 0.427774790 0.331257350 0.250434080 O3 O 0.257102930 0.082576360 0.486161770 N1 N 0.368481610 0.245823020 0.537264270 N2 N 0.436041100 0.370154460 0.419113030 N3 N 0.225246660 0.149620910 0.272364350 C1 C 0.431105490 0.347575520 0.521957260 C2 C 0.411382560 0.300254220 0.334734100 C3 C 0.369403640 0.182021680 0.356570250 C4 C 0.323110180 0.164830280 0.463951130 C5 C 0.539006010 0.117394490 0.356233470 C6 C 0.700592330 0.154397200 0.435850050 C7 C 0.194744710 0.034616450 0.250955990 C8 C 0.071737790 0.020178330 0.144597730 C9 C -0.101716450 0.078715340 0.140122790 C10 C -0.067301130 0.196868040 0.169654130 C11 C 0.062126100 0.206825630 0.274270080 H1 H 0.350322650 0.230548800 0.609959800 H2 H 0.466656620 0.447080710 0.405420910 H3 H 0.512909890 0.033594280 0.371581290 H4 H 0.561312030 0.123475960 0.277111510 H5 H 0.738113380 0.236710550 0.421656610 H6 H 0.811383410 0.102817650 0.430826390 H7 H 0.681274190 0.149379310 0.515676330 H8 H 0.139252200 -0.004381350 0.311792100 H9 H 0.318606090 -0.004603920 0.249741090 H10 H 0.135800380 0.052120630 0.084532530 H11 H 0.049592890 -0.065711850 0.129451340 H12 H -0.186448360 0.071635910 0.062650730 H13 H -0.171147060 0.040909180 0.195096390 H14 H -0.188796590 0.237781860 0.175276850 H15 H -0.012375720 0.237878620 0.110184500 H16 H 0.091997580 0.291822380 0.289904670 H17 H 0.000928110 0.176259450 0.336960620 #END data_NPL2016_0K_XAQXOE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.9945 _cell_length_b 16.1908 _cell_length_c 13.1708 _cell_angle_alpha 90.0 _cell_angle_beta 105.9822 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.586990150 0.915045370 0.054075320 O2 O 0.243270040 0.936842750 0.132595790 O3 O 0.600451380 1.021994520 0.374712220 N1 N 0.588592100 0.975137870 0.211036940 N2 N 0.415585850 0.929234710 0.095541540 N3 N 0.352323970 1.070039820 0.270720550 C1 C 0.534703780 0.937679080 0.115297610 C2 C 0.346091960 0.950053860 0.160354860 C3 C 0.407105540 0.988296820 0.268854030 C4 C 0.539751600 0.996566370 0.291262830 C5 C 0.383617860 0.928675240 0.352375300 C6 C 0.439064560 0.843509000 0.352458190 C7 C 0.375919320 1.109050330 0.375887150 C8 C 0.316113750 1.193001520 0.370031820 C9 C 0.352766570 1.251562920 0.294428660 C10 C 0.325194810 1.209754240 0.186338130 C11 C 0.383405990 1.125407260 0.193359480 H1 H 0.675805300 0.980780860 0.227041440 H2 H 0.375867380 0.901313420 0.026245080 H3 H 0.418796580 0.956423230 0.429878190 H4 H 0.289637860 0.924055790 0.336421960 H5 H 0.409000070 0.812577880 0.275957990 H6 H 0.416830730 0.803756170 0.410918250 H7 H 0.533593630 0.847581750 0.373079880 H8 H 0.469427570 1.116931080 0.411893710 H9 H 0.343013910 1.068653390 0.427117010 H10 H 0.221969310 1.184182950 0.343608310 H11 H 0.336836760 1.218637550 0.449921060 H12 H 0.446053620 1.264079030 0.323090670 H13 H 0.307936410 1.310842270 0.289473730 H14 H 0.352106190 1.247756050 0.128577110 H15 H 0.231204840 1.201345820 0.156445370 H16 H 0.354542620 1.096327090 0.115614780 H17 H 0.478010460 1.134808180 0.212086220 O4 O 0.080071070 0.101819830 0.035327220 O5 O 0.098886000 0.025960530 0.370158090 O6 O -0.260015650 0.092343560 0.117726450 N4 N -0.091372420 0.079777720 0.074453170 N5 N 0.085071710 0.055321880 0.199956270 N6 N -0.148283750 -0.031628740 0.274861800 C12 C 0.028904960 0.081737630 0.098498400 C13 C 0.036980090 0.042140360 0.283074820 C14 C -0.095902420 0.048841530 0.259563120 C15 C -0.158078810 0.076122050 0.145593010 C16 C -0.121626580 0.116709240 0.332595870 C17 C -0.065810570 0.200002690 0.321375660 C18 C -0.122529910 -0.059404340 0.385823120 C19 C -0.176416730 -0.143753740 0.394758620 C20 C -0.135925060 -0.209588560 0.330184740 C21 C -0.166004220 -0.179633290 0.215776970 C22 C -0.113326340 -0.094992150 0.208348440 H18 H -0.131654100 0.100436650 0.000901180 H19 H 0.172817690 0.055470390 0.218517020 H20 H -0.215723270 0.121843460 0.314333170 H21 H -0.087913470 0.095987490 0.413897340 H22 H 0.028547350 0.195270290 0.340392050 H23 H -0.086124530 0.244922730 0.375454340 H24 H -0.097723970 0.225287940 0.241579320 H25 H -0.028654530 -0.062651770 0.422766250 H26 H -0.158455810 -0.014486260 0.429701800 H27 H -0.154160230 -0.160459850 0.478442570 H28 H -0.271067960 -0.138583600 0.367268960 H29 H -0.177058880 -0.269029690 0.335793300 H30 H -0.041953110 -0.218493220 0.360518430 H31 H -0.260375730 -0.174414380 0.185019390 H32 H -0.135930300 -0.222695530 0.165016270 H33 H -0.018082040 -0.101243800 0.228608510 H34 H -0.141510280 -0.074074580 0.126371710 #END data_NPL2016_0K_XAXCOQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 -x,-y,1/2+z 5 +y,-x+y,1/2+z 6 +x-y,+x,1/2+z _cell_length_a 9.4585 _cell_length_b 9.4585 _cell_length_c 6.7537 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.108982970 0.451891430 0.249870150 C1 C -0.110397820 0.309209000 0.249863310 C2 C -0.147280250 0.133825140 0.250452460 H1 H -0.157480490 0.338678680 0.380985740 H2 H -0.095828000 0.107848400 0.120180670 H3 H -0.157271340 0.338166740 0.118145150 H4 H -0.279674690 0.051906620 0.249245920 H5 H -0.097654540 0.107738710 0.382380180 #END data_NPL2016_0K_XAXCOQ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.4095 _cell_length_b 9.5947 _cell_length_c 6.8678 _cell_angle_alpha 90.0 _cell_angle_beta 100.5439 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.240706190 0.938628730 0.810647460 C1 C -0.067510370 0.867010160 0.706458860 C2 C -0.142254460 0.752774260 0.836412020 H1 H -0.052258120 0.829222410 0.559716310 H2 H -0.196690970 0.954927260 0.692147080 H3 H -0.328854560 0.713614560 0.770288300 H4 H -0.009697690 0.666030460 0.850218350 H5 H -0.150027720 0.791854200 0.984380280 #END data_NPL2016_0K_XEHHEX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.641 _cell_length_b 15.5798 _cell_length_c 18.5253 _cell_angle_alpha 90.0 _cell_angle_beta 100.4255 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.367394190 0.323921550 0.382092920 S2 S 0.465750940 0.392424300 0.245315400 S3 S 0.465241610 0.401721360 0.081919490 S4 S 0.220969300 0.261871830 0.231585260 S5 S 0.163187170 0.255524640 0.067246890 C1 C 0.353510110 0.325882800 0.292494630 C2 C 0.388024540 0.357692290 0.155519860 C3 C 0.334476090 0.498158370 0.058537600 C4 C 0.184172050 0.493912370 0.088229600 C5 C 0.155256670 0.557591460 0.137245830 C6 C 0.019097740 0.557067760 0.167307650 C7 C 0.275163200 0.296388020 0.149228690 C8 C 0.095873380 0.357259730 0.017589880 C9 C 0.072121250 0.428590610 0.068828350 C10 C -0.064228310 0.428687370 0.099416720 C11 C -0.091293940 0.492097470 0.148364060 H1 H 0.403508920 0.553388270 0.081252740 H2 H 0.314780920 0.501474370 -0.001260330 H3 H 0.242004920 0.607717150 0.152529870 H4 H -0.000169230 0.606836910 0.205544630 H5 H 0.179995310 0.373070190 -0.017361130 H6 H -0.015267730 0.338777190 -0.016759300 H7 H -0.149267700 0.377529140 0.084908850 H8 H -0.197551360 0.490681860 0.171669910 S6 S 0.684067190 0.703869050 0.127256400 S7 S 0.761987690 0.741575770 0.289147020 S8 S 0.744145160 0.715477970 0.449437560 S9 S 0.549929830 0.600150130 0.238142690 S10 S 0.497801970 0.547527510 0.387453650 C12 C 0.666214840 0.683843850 0.212420190 C13 C 0.684568660 0.685174530 0.357027600 C14 C 0.922409970 0.644945080 0.476785860 C15 C 0.931058380 0.570342910 0.426370240 C16 C 1.056892280 0.566470530 0.388536530 C17 C 1.071975480 0.499005870 0.341197270 C18 C 0.585711670 0.619524780 0.333232930 C19 C 0.675682300 0.507288770 0.451579580 C20 C 0.817871300 0.504465890 0.415845490 C21 C 0.834322560 0.436938470 0.368279480 C22 C 0.960157240 0.433756100 0.331092230 H9 H 1.024448480 0.686232800 0.478357160 H10 H 0.916099910 0.624764800 0.532576290 H11 H 1.143421990 0.617590840 0.396040200 H12 H 1.170110910 0.497642600 0.312184380 H13 H 0.691690260 0.547191210 0.500410400 H14 H 0.640957680 0.443008640 0.465631960 H15 H 0.745611230 0.386922160 0.359794010 H16 H 0.970344160 0.380980700 0.294171640 #END data_NPL2016_0K_XEHHEX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 11.9111 _cell_length_b 11.597 _cell_length_c 9.2326 _cell_angle_alpha 90.0 _cell_angle_beta 105.7708 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.858647320 0.557121060 0.835069070 S2 S 0.854436730 0.645290400 0.526965450 S3 S 0.845857250 0.623641790 0.197358270 S4 S 0.836917150 0.398155240 0.571740430 S5 S 0.818777500 0.332063330 0.253007660 C1 C 0.851269290 0.535480890 0.656893830 C2 C 0.845581680 0.557164270 0.368709670 C3 C 0.685049770 0.647560770 0.112905610 C4 C 0.607549680 0.573833210 0.178698440 C5 C 0.531838860 0.628460630 0.248945750 C6 C 0.456909950 0.565483060 0.310736730 C7 C 0.837937980 0.442184540 0.389734560 C8 C 0.690718230 0.388651100 0.104650370 C9 C 0.607257910 0.452700930 0.170937930 C10 C 0.531567130 0.390306130 0.233232720 C11 C 0.456628040 0.445656270 0.302634730 H1 H 0.668767320 0.738266350 0.129284380 H2 H 0.671999610 0.631681070 -0.007056160 H3 H 0.532575880 0.721771210 0.256086610 H4 H 0.399487360 0.609768420 0.365358840 H5 H 0.723786120 0.440263480 0.027189040 H6 H 0.650908220 0.310543030 0.047256220 H7 H 0.532923700 0.296899550 0.228511050 H8 H 0.398907960 0.395585650 0.350766100 #END data_NPL2016_0K_XEJNUV01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 3.7701 _cell_length_b 12.5297 _cell_length_c 18.2156 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070677440 0.610615030 0.159928920 C2 C 0.205072650 0.556031770 0.219452100 C3 C 0.200437050 0.441654230 0.219897500 C4 C 0.061601760 0.387124610 0.160786550 C5 C -0.220887880 0.386925820 0.038136170 C6 C -0.353706880 0.442512300 -0.020724570 C7 C -0.349131410 0.555356420 -0.021161120 C8 C -0.211795310 0.610902710 0.037274830 C9 C -0.072687960 0.555944070 0.098854150 C10 C -0.077314100 0.441842450 0.099295950 C11 C 0.338546830 0.383949340 0.281108000 C12 C 0.347876840 0.613706740 0.280215270 N1 N 0.450213840 0.337276630 0.330623340 N2 N 0.463425570 0.660347480 0.329362090 H1 H 0.075094980 0.697032890 0.159992030 H2 H 0.058999840 0.300704930 0.161510800 H3 H -0.224085920 0.300430850 0.038603540 H4 H -0.463041720 0.399950360 -0.067283170 H5 H -0.455011220 0.597947960 -0.068045690 H6 H -0.207981290 0.697397990 0.037069980 #END data_NPL2016_0K_XEJNUV02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 3.8782 _cell_length_b 9.0965 _cell_length_c 12.5824 _cell_angle_alpha 91.3718 _cell_angle_beta 92.1691 _cell_angle_gamma 98.1432 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.603566540 0.177132090 0.089464170 N2 N 0.571978190 0.172767130 0.410639020 C1 C 0.690666150 0.079678570 0.135679490 C2 C 0.798297520 -0.040822280 0.192810520 C3 C 0.913827410 -0.156514110 0.138352950 C4 C 1.022313990 -0.277567010 0.192493080 C5 C 1.141714880 -0.397280300 0.137655000 C6 C 1.245211440 -0.513173310 0.192672910 C7 C 1.234117550 -0.514718940 0.304845140 C8 C 1.119707380 -0.400353750 0.360299200 C9 C 1.011101680 -0.279126050 0.305912900 C10 C 0.891898360 -0.159577580 0.360511720 C11 C 0.787058960 -0.042382480 0.306506770 C12 C 0.668128080 0.076554400 0.364074060 H1 H 0.921569490 -0.154553840 0.052451240 H2 H 1.149970180 -0.395840820 0.051674510 H3 H 1.336190540 -0.604304370 0.150177440 H4 H 1.316727080 -0.607019230 0.346995750 H5 H 1.110959440 -0.401275350 0.446279040 H6 H 0.882685350 -0.159989040 0.446418300 #END data_NPL2016_0K_XEPXOF # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 30.3539 _cell_length_b 8.6096 _cell_length_c 5.9032 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.448112180 0.707297120 0.086157030 C1 C 0.634599400 1.084558600 0.238883310 C2 C 0.668124550 1.180377860 0.299961030 C3 C 0.710000270 1.108396420 0.236954260 C4 C 0.701610420 0.970856610 0.133006490 C5 C 0.653736860 0.946575750 0.130799290 C6 C 0.632596790 0.822874810 0.033498330 C7 C 0.585430570 0.790321690 0.054086810 C8 C 0.560211760 0.836719740 0.242312120 C9 C 0.515413210 0.809242110 0.255136610 C10 C 0.492771940 0.734425980 0.076690040 C11 C 0.518052610 0.684506280 -0.110518070 C12 C 0.562908730 0.711353660 -0.119646500 C13 C 0.658480750 0.712408090 -0.107938930 C14 C 0.662063380 0.556212930 -0.044672960 C15 C 0.687112530 0.453468450 -0.172860260 C16 C 0.708516040 0.504981110 -0.367869320 C17 C 0.704956470 0.659936830 -0.432846330 C18 C 0.680344820 0.763315890 -0.302830430 C19 C 0.428555490 0.587489370 -0.055514010 C20 C 0.422055900 0.769465350 0.271241570 H1 H 0.599896900 1.109616570 0.251111830 H2 H 0.664735730 1.293557010 0.377616690 H3 H 0.742144940 1.157999950 0.268734250 H4 H 0.725414680 0.888178650 0.070813520 H5 H 0.576619210 0.889378780 0.385633190 H6 H 0.497987320 0.843064360 0.407017080 H7 H 0.502267060 0.626630590 -0.251380020 H8 H 0.581060570 0.672977240 -0.267270260 H9 H 0.645213830 0.516401980 0.106392050 H10 H 0.690006260 0.333194550 -0.120627560 H11 H 0.727864100 0.424701670 -0.468395930 H12 H 0.721485570 0.700694490 -0.584376280 H13 H 0.677754210 0.884272670 -0.351405060 H14 H 0.397006970 0.552864810 0.016532880 H15 H 0.449557320 0.484227530 -0.062535880 H16 H 0.422843360 0.627438770 -0.229476370 H17 H 0.387240570 0.759857110 0.228570550 H18 H 0.429384160 0.892445470 0.296684790 H19 H 0.427680290 0.708466250 0.432407630 #END data_NPL2016_0K_XEPXOF01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6514 _cell_length_b 12.0102 _cell_length_c 12.9513 _cell_angle_alpha 90.0 _cell_angle_beta 108.8079 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.059685000 0.123369460 0.021845550 C1 C 0.334909060 -0.167401190 0.466450810 C2 C 0.408252670 -0.216629610 0.572510630 C3 C 0.436110760 -0.324101440 0.555703340 C4 C 0.379856890 -0.349221290 0.439219310 C5 C 0.320717810 -0.256216640 0.385634950 C6 C 0.288557540 -0.060599960 0.448502520 C7 C 0.231527930 -0.012725160 0.338974180 C8 C 0.286423760 -0.032315310 0.255619720 C9 C 0.232562860 0.013584730 0.152705100 C10 C 0.118332770 0.081458280 0.126437140 C11 C 0.065925720 0.104295660 0.211464380 C12 C 0.121753290 0.059026610 0.314327550 C13 C -0.032107430 0.216332290 0.006593260 C14 C 0.134674150 0.121672580 -0.054188090 C15 C 0.288059170 0.011573640 0.541420000 C16 C 0.226590520 -0.023355730 0.616502810 C17 C 0.223062590 0.046083830 0.701598480 C18 C 0.280895280 0.151267990 0.712866260 C19 C 0.341257800 0.187268710 0.637930490 C20 C 0.343388720 0.118538360 0.552194080 H1 H 0.438761760 -0.171768060 0.648740530 H2 H 0.491239380 -0.382379390 0.617344500 H3 H 0.383397680 -0.429833620 0.403011810 H4 H 0.265498400 -0.249033950 0.300000960 H5 H 0.375329880 -0.082409770 0.273167020 H6 H 0.281396830 -0.002675360 0.093002490 H7 H -0.019131460 0.158111840 0.197606470 H8 H 0.078526200 0.078734480 0.377217080 H9 H 0.017335010 0.294359900 0.042130050 H10 H -0.079650840 0.229378770 -0.080672060 H11 H -0.110280970 0.198158920 0.041394620 H12 H 0.067984250 0.141941970 -0.135430380 H13 H 0.218067550 0.180769670 -0.032247970 H14 H 0.173303030 0.038561440 -0.059179700 H15 H 0.181316750 -0.105059420 0.607091270 H16 H 0.174703120 0.018081990 0.758869050 H17 H 0.278392630 0.205206480 0.779271230 H18 H 0.386225660 0.269153720 0.646192610 H19 H 0.388933570 0.146791240 0.493168550 #END data_NPL2016_0K_XEWMER # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.9727 _cell_length_b 12.0563 _cell_length_c 12.272 _cell_angle_alpha 109.7962 _cell_angle_beta 93.4731 _cell_angle_gamma 110.7878 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164571570 0.473125140 0.634893410 C2 C 0.245484630 0.415250330 0.539887300 C3 C 0.120309370 0.324235700 0.434606570 C4 C -0.011397570 0.294503830 0.466220330 C5 C 0.001654200 0.370552330 0.596623670 C6 C -0.048636350 0.290639460 0.670256440 C7 C -0.082137120 0.345909780 0.779324840 C8 C -0.124192710 0.277461370 0.851369070 C9 C -0.134798080 0.151377140 0.814863130 C10 C -0.104598520 0.094411660 0.705410960 C11 C -0.062460290 0.163520330 0.633663460 C12 C -0.156355680 0.203415550 0.390736860 C13 C -0.284673910 0.212550140 0.425864270 C14 C -0.422477260 0.124809170 0.357897220 C15 C -0.435844680 0.023888360 0.254098690 C16 C -0.309703770 0.011079960 0.219584580 C17 C -0.172167700 0.098955910 0.287136190 C18 C 0.150101150 0.289874080 0.313667240 C19 C 0.255312550 0.239532960 0.281700300 C20 C 0.282373240 0.210595010 0.167518170 C21 C 0.206203780 0.232486870 0.083663160 C22 C 0.102834710 0.284336090 0.114945810 C23 C 0.075286190 0.312790070 0.228638180 C24 C 0.338524790 0.353937020 0.578638500 C25 C 0.284539600 0.223024930 0.557048940 C26 C 0.370693310 0.171337910 0.599232340 C27 C 0.513017150 0.250093960 0.663479560 C28 C 0.568717380 0.380675680 0.684390840 C29 C 0.482163650 0.431677560 0.641991130 C30 C 0.241377160 0.528327660 0.762526380 C31 C 0.299665030 0.661629200 0.824519810 C32 C 0.375568560 0.718301720 0.941616570 C33 C 0.394761120 0.641660810 0.998977840 C34 C 0.337911720 0.508688180 0.938216360 C35 C 0.262455810 0.452605840 0.821372760 H1 H 0.157935380 0.553397440 0.615755310 H2 H 0.319522150 0.493370100 0.518574910 H3 H -0.067167760 0.425109710 0.604265660 H4 H -0.072330630 0.444537790 0.808842770 H5 H -0.148331410 0.322555910 0.936093190 H6 H -0.167471480 0.097739610 0.870845550 H7 H -0.114527530 -0.004237830 0.675383480 H8 H -0.041646300 0.117731690 0.547941650 H9 H -0.277303310 0.288947830 0.507182100 H10 H -0.519572660 0.134878010 0.386898940 H11 H -0.543167800 -0.044911430 0.201380080 H12 H -0.318506670 -0.068440390 0.140075700 H13 H -0.075823120 0.086146110 0.259909320 H14 H 0.315412680 0.222226590 0.346057940 H15 H 0.363495500 0.170899580 0.144263570 H16 H 0.227636120 0.210063920 -0.005082990 H17 H 0.043804020 0.302871880 0.050674280 H18 H -0.005286720 0.352770630 0.252798650 H19 H 0.174311470 0.161120070 0.506788630 H20 H 0.326456960 0.069442830 0.581789460 H21 H 0.580142280 0.210060190 0.696533720 H22 H 0.679468890 0.442894360 0.734069430 H23 H 0.525369360 0.533676190 0.659859530 H24 H 0.285180720 0.721934290 0.780200500 H25 H 0.419455460 0.821923570 0.987649900 H26 H 0.453605600 0.685042110 1.090111840 H27 H 0.352599050 0.447998250 0.981805610 H28 H 0.220379240 0.349418190 0.775852400 #END data_NPL2016_0K_XEWMER01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.8917 _cell_length_b 20.7334 _cell_length_c 12.3881 _cell_angle_alpha 90.0 _cell_angle_beta 94.7303 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849875110 0.069908290 0.584889430 C2 C 0.725631830 0.060141860 0.499293030 C3 C 0.792146300 0.061598440 0.393120960 C4 C 0.916757560 0.088797300 0.404042740 C5 C 0.961032140 0.104407090 0.521647500 C6 C 0.987917660 0.175191490 0.546100680 C7 C 1.061405710 0.192001010 0.643342530 C8 C 1.084505180 0.256213650 0.671299760 C9 C 1.034993360 0.305113060 0.601701760 C10 C 0.963812100 0.289021300 0.503807370 C11 C 0.941000620 0.224579570 0.476261430 C12 C 1.004947100 0.106162360 0.318121510 C13 C 1.144705970 0.115021630 0.342898250 C14 C 1.228702190 0.134173200 0.264099020 C15 C 1.174679060 0.146209150 0.158767950 C16 C 1.035438790 0.139419690 0.133386600 C17 C 0.951722310 0.120035560 0.211925920 C18 C 0.724447430 0.030259190 0.296093570 C19 C 0.585900300 0.038820080 0.265775130 C20 C 0.523898020 0.006947150 0.175926670 C21 C 0.598232910 -0.034718790 0.115576730 C22 C 0.735500030 -0.044636230 0.146135360 C23 C 0.797643710 -0.012683440 0.235410360 C24 C 0.610922150 0.108253040 0.505842090 C25 C 0.606567400 0.166639090 0.449581700 C26 C 0.504128060 0.211329000 0.462488010 C27 C 0.403913230 0.198193080 0.532013930 C28 C 0.406546050 0.139833540 0.587873630 C29 C 0.509082170 0.095353860 0.574550320 C30 C 0.819475740 0.095714410 0.693999680 C31 C 0.835028230 0.054833430 0.783921590 C32 C 0.805347230 0.075520190 0.886325500 C33 C 0.758754370 0.138026220 0.900392970 C34 C 0.742253560 0.179286210 0.811498150 C35 C 0.772025060 0.158443330 0.709515010 H1 H 0.889561140 0.021183170 0.599001130 H2 H 0.682901460 0.012324060 0.511871450 H3 H 1.056494190 0.079372980 0.544997840 H4 H 1.098802630 0.154210920 0.698497380 H5 H 1.140706650 0.268101460 0.747524810 H6 H 1.052661150 0.355252800 0.623260480 H7 H 0.926412480 0.326627620 0.448326060 H8 H 0.887792130 0.212758810 0.399062580 H9 H 1.188586020 0.106947110 0.424700580 H10 H 1.336420960 0.140255010 0.285488970 H11 H 1.239859730 0.161468420 0.097400650 H12 H 0.991631170 0.149802430 0.052140100 H13 H 0.843732880 0.116065990 0.191198050 H14 H 0.526796670 0.071023090 0.311917530 H15 H 0.416909510 0.014693070 0.153340800 H16 H 0.549653860 -0.059613450 0.045863050 H17 H 0.794077910 -0.077579560 0.100550290 H18 H 0.904097730 -0.020703050 0.259219890 H19 H 0.683751580 0.177062700 0.395187340 H20 H 0.502718910 0.256456080 0.418204300 H21 H 0.324229710 0.232995540 0.542289760 H22 H 0.329010300 0.129051330 0.642124780 H23 H 0.511889340 0.050386530 0.619372670 H24 H 0.871118870 0.005977090 0.773422790 H25 H 0.818554910 0.042834640 0.954690790 H26 H 0.735394220 0.154472160 0.979815170 H27 H 0.705799170 0.228054060 0.821381230 H28 H 0.757981060 0.191249060 0.641821820 #END data_NPL2016_0K_XIYXIN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.1333 _cell_length_b 8.1069 _cell_length_c 8.7009 _cell_angle_alpha 103.6981 _cell_angle_beta 100.424 _cell_angle_gamma 94.8237 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.266291550 0.366267770 0.066961300 O1 O -0.068177410 0.209068790 -0.320115640 O2 O 0.403907030 0.264564640 0.083582270 O3 O 0.296510600 0.549365990 0.144150800 O4 O 0.381849850 0.142807480 -0.301295530 O5 O 0.414620840 0.339361590 -0.442804420 N1 N 0.172480810 0.339036540 -0.133220990 C1 C 0.078390360 0.265749050 0.103362040 C2 C 0.050156300 0.247426960 0.250913090 C3 C -0.108985920 0.169727910 0.252874740 C4 C -0.233580260 0.114407060 0.111505740 C5 C -0.201939260 0.134171130 -0.035745160 C6 C -0.043325360 0.209677970 -0.038765660 C7 C 0.012561440 0.245689320 -0.182809510 C8 C 0.257557140 0.406472840 -0.241502500 C9 C 0.357785570 0.277722510 -0.328998960 C10 C 0.523645100 0.237519480 -0.527145430 H1 H 0.146850380 0.292043790 0.360123750 H2 H -0.136218130 0.153035140 0.365999050 H3 H -0.356378470 0.055644180 0.116709660 H4 H -0.296720170 0.092128120 -0.146619890 H5 H 0.341652280 0.523311530 -0.173699300 H6 H 0.162852170 0.440245730 -0.330664320 H7 H 0.552012630 0.302103440 -0.617246920 H8 H 0.459683550 0.107988450 -0.584535490 H9 H 0.638626250 0.231655720 -0.442920190 #END data_NPL2016_0K_XIYXIN01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.3482 _cell_length_b 13.2698 _cell_length_c 10.2674 _cell_angle_alpha 90.0 _cell_angle_beta 107.5661 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.381772110 0.105803570 0.635944390 O1 O 0.139786080 0.158037930 0.264834250 O2 O 0.314005870 0.145871130 0.739904930 O3 O 0.562771920 0.093381650 0.666646680 O4 O 0.148392170 0.344287860 0.540017980 O5 O 0.318315940 0.444185770 0.461826210 N1 N 0.310815050 0.173047740 0.485934730 C1 C 0.268167510 -0.002959630 0.556093890 C2 C 0.265521250 -0.096140560 0.615868340 C3 C 0.165169570 -0.170521730 0.534786870 C4 C 0.071506400 -0.150720840 0.399577220 C5 C 0.075680140 -0.056039600 0.341909480 C6 C 0.174702600 0.018377670 0.422218040 C7 C 0.199671680 0.122470950 0.377520300 C8 C 0.377048550 0.271445780 0.471445060 C9 C 0.266485870 0.355592080 0.498025940 C10 C 0.214382380 0.529858330 0.467305500 H1 H 0.338561090 -0.110860300 0.720638700 H2 H 0.160149320 -0.244640850 0.577558510 H3 H -0.005107770 -0.209880400 0.338893730 H4 H 0.004397730 -0.039268730 0.237267750 H5 H 0.383153230 0.278799520 0.367238610 H6 H 0.504719890 0.278269230 0.540871370 H7 H 0.083264220 0.513256720 0.413239490 H8 H 0.261095790 0.591116190 0.418534390 H9 H 0.225964630 0.548654690 0.573204350 #END data_NPL2016_0K_XOCFOK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3796 _cell_length_b 26.7484 _cell_length_c 14.1237 _cell_angle_alpha 90.0 _cell_angle_beta 128.6228 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.484168180 1.424161300 0.857837650 O1 O 0.557372000 1.606227920 0.925571800 N1 N 0.363697740 1.498929010 0.747065930 N2 N 0.413647450 1.582074490 0.792405420 N3 N 0.263565850 1.565755970 0.654658870 C1 C 0.505245400 1.571501680 0.877816180 C2 C 0.522475780 1.518417360 0.894469800 C3 C 0.606178580 1.492914180 0.971634600 C4 C 0.596128440 1.442173660 0.961792760 C5 C 0.450337070 1.486376260 0.827178350 C6 C 0.347433270 1.546799460 0.731839130 C7 C 0.182421230 1.541586790 0.567557990 C8 C 0.171942060 1.489788970 0.553380110 C9 C 0.088516400 1.469987260 0.464048390 C10 C 0.014240980 1.500063750 0.387754080 C11 C 0.026034980 1.551845690 0.403541820 C12 C 0.108449730 1.572386040 0.491706520 C13 C 0.693316930 1.519710070 1.053569860 C14 C 0.665382620 1.402344920 1.025494040 C15 C -0.075794360 1.477959170 0.292591490 H1 H 0.398614710 1.618900750 0.778429250 H2 H 0.259955350 1.603373370 0.651919430 H3 H 0.228437410 1.465838360 0.611531180 H4 H 0.081582370 1.429677050 0.454081280 H5 H -0.030102130 1.576533130 0.345804320 H6 H 0.115785740 1.612728890 0.501747540 H7 H 0.688346870 1.556898830 1.018522560 H8 H 0.745974570 1.499041580 1.063308910 H9 H 0.712395470 1.524703410 1.144110570 H10 H 0.654392430 1.376921660 1.075625490 H11 H 0.730570900 1.418995960 1.090213810 H12 H 0.666506110 1.379723730 0.961870510 H13 H -0.071418290 1.438015020 0.281246420 H14 H -0.108210200 1.496018090 0.204680630 H15 H -0.119077600 1.482636090 0.316993590 S2 S 0.174614560 0.352753320 0.851593640 O2 O 0.186493480 0.169745100 0.795076910 N4 N 0.106104060 0.281055170 0.907100160 N5 N 0.119397250 0.196865370 0.872569180 N6 N 0.049814820 0.216779610 0.954172390 C16 C 0.165406200 0.205367040 0.825872160 C17 C 0.180921540 0.257867230 0.822762850 C18 C 0.225146010 0.281090370 0.781695930 C19 C 0.226879500 0.331950920 0.791556730 C20 C 0.149877900 0.291567530 0.863184130 C21 C 0.092506880 0.233663160 0.911501710 C22 C 0.009358090 0.243492280 0.993904290 C23 C -0.006137770 0.294982310 0.979263480 C24 C -0.048051960 0.317387320 1.020119920 C25 C -0.075832510 0.290204860 1.075202950 C26 C -0.059728490 0.238745510 1.089080210 C27 C -0.017804690 0.215662960 1.049426470 C28 C 0.263986100 0.251506270 0.734773670 C29 C 0.267275160 0.370266850 0.762181110 C30 C -0.122960060 0.315048560 1.116250890 H16 H 0.108978870 0.160547220 0.880015300 H17 H 0.047933190 0.179336380 0.960084050 H18 H 0.015511350 0.316829080 0.938053390 H19 H -0.059226120 0.357436520 1.008516060 H20 H -0.079947490 0.216344490 1.132010680 H21 H -0.005586880 0.175671090 1.062052230 H22 H 0.311749900 0.224308320 0.802194960 H23 H 0.296777860 0.275546630 0.711419180 H24 H 0.212829560 0.229976130 0.654722400 H25 H 0.222219780 0.401522170 0.711040970 H26 H 0.283515680 0.353938620 0.707553170 H27 H 0.328119030 0.385697040 0.844356730 H28 H -0.107584310 0.354888710 1.132825900 H29 H -0.104539940 0.298204400 1.199692160 H30 H -0.194722770 0.311488370 1.047613890 #END data_NPL2016_0K_XOCFOK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7322 _cell_length_b 24.6557 _cell_length_c 15.3747 _cell_angle_alpha 90.0 _cell_angle_beta 123.7326 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.460205740 1.111290660 0.555136510 O1 O 0.374887850 0.915443410 0.508518850 C1 C 0.982884900 1.066108680 1.114141040 C2 C 0.896481000 1.038419150 1.030978410 C3 C 0.814342410 1.066650580 0.975675740 C4 C 0.734058310 1.042330820 0.897520960 C5 C 0.734766820 0.987985240 0.872033900 C6 C 0.816259490 0.959100800 0.926741020 C7 C 0.895670470 0.984034610 1.005266100 C8 C 0.578594270 0.979510130 0.709478230 C9 C 0.486928930 1.044395220 0.598112350 C10 C 0.352869710 1.091643810 0.445936740 C11 C 0.339293010 1.036981730 0.443367050 C12 C 0.416136790 1.009800530 0.530731260 C13 C 0.427348150 0.952712220 0.555545530 C14 C 0.292258460 1.134672630 0.370545470 C15 C 0.255849150 1.007126810 0.360927660 N1 N 0.655877970 0.959409010 0.796597780 N2 N 0.567544140 1.031024310 0.686455360 N3 N 0.512888400 0.941623960 0.648767020 H1 H 0.971301320 1.092930560 1.162213850 H2 H 1.010696470 1.090959540 1.079280400 H3 H 1.034723870 1.036648310 1.165751990 H4 H 0.223697960 1.119146620 0.317527100 H5 H 0.316663750 1.149267970 0.323113600 H6 H 0.287878080 1.169694160 0.411183580 H7 H 0.523607000 0.902180450 0.670463650 H8 H 0.662014420 0.918710780 0.799590030 H9 H 0.812710750 1.108898340 0.994325950 H10 H 0.671665600 1.065072620 0.855415820 H11 H 0.817540370 0.916864630 0.907624830 H12 H 0.958046930 0.960746900 1.046788690 H13 H 0.225292210 0.985197640 0.395681410 H14 H 0.272963650 0.976631520 0.323040510 H15 H 0.205423720 1.034534740 0.301156330 S2 S 0.131014340 0.141592690 0.878448160 O2 O 0.107371010 0.334502310 0.766241290 C16 C 0.115267220 0.230330700 1.415483040 C17 C 0.122470320 0.249322710 1.327149780 C18 C 0.113221340 0.213451080 1.251627890 C19 C 0.121424100 0.230067030 1.170703550 C20 C 0.139258210 0.284533260 1.163871870 C21 C 0.148903920 0.321095370 1.239171920 C22 C 0.140468790 0.303646520 1.319109900 C23 C 0.138482490 0.281153600 0.999532800 C24 C 0.131096960 0.210568580 0.902743590 C25 C 0.116136230 0.155124020 0.757254890 C26 C 0.112047510 0.209437080 0.737462530 C27 C 0.120445680 0.241420670 0.820758770 C28 C 0.117280120 0.299717310 0.828136700 C29 C 0.113120170 0.108877680 0.692280760 C30 C 0.101629180 0.233145950 0.641239160 N4 N 0.147160690 0.306068030 1.084224850 N5 N 0.140779710 0.228594430 0.991863010 N6 N 0.126319610 0.315532140 0.922101080 H16 H 0.079755590 0.191568090 1.397010680 H17 H 0.078750980 0.259670520 1.432261150 H18 H 0.182475790 0.224826710 1.487538880 H19 H 0.067188250 0.117989400 0.609073710 H20 H 0.089221310 0.071642930 0.707865620 H21 H 0.180107770 0.100546760 0.707455710 H22 H 0.122539310 0.355865270 0.930989440 H23 H 0.152377980 0.346814940 1.086511870 H24 H 0.099123960 0.171031730 1.255596760 H25 H 0.114910510 0.201484890 1.113854580 H26 H 0.162749520 0.363555890 1.234701340 H27 H 0.147909780 0.332838910 1.376185070 H28 H 0.167600310 0.236825460 0.651291210 H29 H 0.072430720 0.273618900 0.626022560 H30 H 0.058929130 0.207508320 0.572901470 #END data_NPL2016_0K_XOCJEE # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.6984 _cell_length_b 10.3728 _cell_length_c 3.9339 _cell_angle_alpha 79.3377 _cell_angle_beta 84.0883 _cell_angle_gamma 81.5517 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769297470 0.108562310 0.089208290 C2 C 0.498732020 0.306224790 0.339384180 S1 S 0.501170170 0.146741170 0.232043240 N1 N 0.670862460 0.363371530 0.271417530 N2 N 0.348745260 0.374797940 0.494882830 N3 N 0.169671480 0.319679790 0.590175500 O1 O 0.048802120 0.376491630 0.782610970 O2 O 0.141967890 0.221132690 0.475197980 H1 H 0.665029310 0.454721900 0.328875640 H2 H 0.781427530 0.333613390 0.099746380 H3 H 0.783368650 0.007180510 0.042144920 H4 H 0.868360660 0.112123500 0.289413220 H5 H 0.812785390 0.170815190 -0.155021670 #END data_NPL2016_0K_XOCJEE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4365 _cell_length_b 7.9327 _cell_length_c 5.351 _cell_angle_alpha 107.3536 _cell_angle_beta 106.6552 _cell_angle_gamma 67.8119 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187302430 0.159883900 0.236348100 C2 C 0.471605080 0.304877400 0.602396610 S1 S 0.442430390 0.156523310 0.280898200 N1 N 0.314055440 0.387429890 0.724745900 N2 N 0.628355010 0.354057280 0.733913880 N3 N 0.792214770 0.287171210 0.613955640 O1 O 0.924541100 0.352769990 0.732882140 O2 O 0.795554560 0.169519210 0.401651390 H1 H 0.338215450 0.461721760 0.913192040 H2 H 0.200978420 0.335901970 0.670756060 H3 H 0.159243060 0.073130260 0.038139630 H4 H 0.080521350 0.299381010 0.238595970 H5 H 0.171391890 0.095933480 0.379982050 #END data_NPL2016_0K_XOCXUI01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.8393 _cell_length_b 5.2038 _cell_length_c 23.0296 _cell_angle_alpha 90.0 _cell_angle_beta 110.0802 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.462057340 0.217912290 0.365649400 O2 O 0.132633880 -0.607848710 0.565497380 C1 C 0.369859200 0.014691930 0.466229270 C2 C 0.281263190 -0.274595890 0.506087870 C3 C 0.413680250 0.156727600 0.445222840 C4 C 0.422157890 0.092102830 0.390485180 C5 C 0.334160540 -0.194206760 0.430142130 C6 C 0.386532410 -0.114860580 0.354335460 C7 C 0.123133030 -0.393710450 0.543739990 C8 C 0.317054240 -0.066491830 0.541582520 C9 C 0.171847160 -0.259123060 0.520226830 C10 C 0.232949300 -0.418797400 0.527437540 C11 C 0.359926850 0.073358250 0.522462490 C12 C 0.290408790 -0.334254360 0.451392300 C13 C 0.343937580 -0.253382150 0.373757230 C14 C 0.508864410 0.390260700 0.404332550 C15 C 0.061568500 -0.245175730 0.538154430 H1 H 0.439893530 0.315563570 0.473101540 H2 H 0.394436650 -0.158470750 0.311475030 H3 H 0.310608500 -0.019027190 0.585020890 H4 H 0.184896890 -0.075429820 0.544722770 H5 H 0.147012920 -0.206496340 0.471648130 H6 H 0.255269140 -0.474074630 0.575992810 H7 H 0.218708140 -0.597774660 0.501562960 H8 H 0.387058880 0.230892010 0.550486860 H9 H 0.263613850 -0.492841330 0.423444240 H10 H 0.317020640 -0.411841170 0.345988400 H11 H 0.485917090 0.567601980 0.412400190 H12 H 0.541788670 0.437183240 0.379509900 H13 H 0.536338370 0.300906170 0.448681300 H14 H 0.028885420 -0.248788000 0.489903800 H15 H 0.072067110 -0.043764030 0.551197720 H16 H 0.036912930 -0.335529840 0.566704230 O3 O 0.034288390 0.593531810 0.383891600 O4 O 0.379837830 0.068456430 0.172278640 C16 C 0.129446680 0.519097070 0.279088420 C17 C 0.221613990 0.307989400 0.230358860 C18 C 0.083822830 0.621267350 0.304401360 C19 C 0.075777620 0.508276150 0.355379690 C20 C 0.167475280 0.300113530 0.307067370 C21 C 0.113731900 0.291235890 0.383510580 C22 C 0.385382240 0.271934580 0.199043700 C23 C 0.183527550 0.525592390 0.202939950 C24 C 0.333143340 0.372175140 0.223070310 C25 C 0.271640810 0.205173590 0.204673330 C26 C 0.138937760 0.627891430 0.226377890 C27 C 0.212930600 0.199792310 0.281550320 C28 C 0.158110310 0.190691200 0.359895730 C29 C -0.015471650 0.768610890 0.351071760 C30 C 0.445064990 0.440662910 0.210674990 H17 H 0.055867900 0.788659960 0.282769770 H18 H 0.106118080 0.209212230 0.423709110 H19 H 0.189647410 0.611025720 0.162279020 H20 H 0.321254100 0.570230160 0.206915880 H21 H 0.354583240 0.387112550 0.273590490 H22 H 0.251165880 0.194582160 0.154214100 H23 H 0.285246320 0.009075440 0.220766810 H24 H 0.110070710 0.793635470 0.204506450 H25 H 0.241367680 0.032552480 0.303212580 H26 H 0.186781640 0.024178250 0.381487000 H27 H 0.004173430 0.961737530 0.350084120 H28 H -0.049421860 0.775995850 0.376333670 H29 H -0.040955430 0.702582600 0.303766360 H30 H 0.473262420 0.444373410 0.260225870 H31 H 0.431194270 0.638817780 0.196371920 H32 H 0.475470410 0.363645310 0.185929990 #END data_NPL2016_0K_XOCXUI02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 26.4934 _cell_length_b 6.1121 _cell_length_c 7.9289 _cell_angle_alpha 90.0 _cell_angle_beta 92.7871 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.050366320 0.447795220 0.389586490 O2 O 0.431196000 0.598242730 0.014276780 C1 C 0.027830960 0.242641530 0.348649970 C2 C 0.097781750 0.486205560 0.337264360 C3 C 0.126184540 0.340208860 0.249574500 C4 C 0.175475270 0.397951670 0.202702240 C5 C 0.205943380 0.252856670 0.112192550 C6 C 0.253587440 0.312226840 0.069073200 C7 C 0.274099690 0.519983110 0.113199450 C8 C 0.244866860 0.663414530 0.200233580 C9 C 0.195581950 0.607879750 0.246905080 C10 C 0.165045850 0.753757290 0.337168820 C11 C 0.117654350 0.695312610 0.381384080 C12 C 0.327291560 0.576281280 0.069137700 C13 C 0.366663330 0.467870400 0.189881900 C14 C 0.420939290 0.507480490 0.143859000 C15 C 0.461673120 0.427846060 0.270317330 H1 H 0.025976570 0.214143990 0.212092060 H2 H -0.010229860 0.249457960 0.394191120 H3 H 0.048696150 0.108126550 0.411256360 H4 H 0.111902120 0.179734300 0.215146580 H5 H 0.190909940 0.093406490 0.076635810 H6 H 0.276135370 0.198974410 -0.001139290 H7 H 0.259648370 0.823879220 0.234644410 H8 H 0.179937020 0.913886910 0.371284450 H9 H 0.094102820 0.805137040 0.450405270 H10 H 0.332834430 0.753363170 0.072191350 H11 H 0.334153400 0.524639650 -0.059724440 H12 H 0.362179880 0.522543940 0.320039610 H13 H 0.360786180 0.290168430 0.193166350 H14 H 0.497879670 0.421596940 0.211039470 H15 H 0.452368350 0.267634930 0.321561590 H16 H 0.464595510 0.542356690 0.376612810 #END data_NPL2016_0K_XOJMIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2+z _cell_length_a 10.9667 _cell_length_b 5.7554 _cell_length_c 17.9684 _cell_angle_alpha 90.0 _cell_angle_beta 93.9294 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916456800 0.833278050 0.653405220 C2 C 0.806707680 0.717193550 0.635927960 C3 C 0.776362610 0.528458120 0.678403190 C4 C 0.855160030 0.454908690 0.738974210 C5 C 0.965855920 0.573389370 0.755671660 C6 C 0.996057790 0.761430520 0.712773220 C7 C 0.866158550 -0.019567070 0.863419580 C8 C 0.944013570 -0.142710380 0.917694590 C9 C 1.055160190 -0.085069940 0.954830050 C10 C 1.089933820 -0.271212360 1.003009220 C11 C 0.999629410 -0.438601590 0.994912670 N1 N 0.949223650 1.031254410 0.608030130 N2 N 0.821543310 0.267731520 0.780725490 N3 N 0.899532320 0.170401290 0.833236880 N4 N 0.911938040 -0.359497650 0.943254450 O1 O 1.050342700 1.119199880 0.621281280 O2 O 0.873949900 1.098018880 0.558916400 H1 H 0.747383250 0.776585740 0.589296580 H2 H 0.691342310 0.436526230 0.665050700 H3 H 1.025999760 0.514535760 0.801941050 H4 H 1.080771140 0.854694610 0.724350270 H5 H 0.777550580 -0.099528590 0.846553450 H6 H 1.104220990 0.074289480 0.946989540 H7 H 1.171768110 -0.282593030 1.039670970 H8 H 0.991355190 -0.605323550 1.021358000 H9 H 0.742972200 0.183068350 0.764286190 H10 H 0.833719130 -0.443401190 0.927867990 C12 C 0.448048440 0.776354620 0.684280370 C13 C 0.396676860 0.562328330 0.700476190 C14 C 0.296218760 0.483800930 0.657088650 C15 C 0.246414120 0.618313180 0.597032600 C16 C 0.299252250 0.834142870 0.581512850 C17 C 0.399814310 0.911845390 0.625051550 C18 C -0.015895430 0.586150210 0.472507980 C19 C -0.090959910 0.716382530 0.418632460 C20 C -0.075880260 0.933244480 0.386574370 C21 C -0.178872600 0.975426490 0.336772880 C22 C -0.254984490 0.784467800 0.339035340 N5 N 0.554576580 0.859047010 0.729924520 N6 N 0.146847380 0.534042560 0.554449650 N7 N 0.085248750 0.666422910 0.502407550 N8 N -0.201114880 0.629070830 0.388615750 O3 O 0.601498760 1.042587690 0.712051980 O4 O 0.591517610 0.739865310 0.783503680 H11 H 0.436106580 0.461904070 0.746900140 H12 H 0.255567670 0.317525970 0.669322020 H13 H 0.259902920 0.936461060 0.535560970 H14 H 0.442192650 1.076737650 0.614090030 H15 H -0.050175030 0.415296020 0.488647800 H16 H 0.001492140 1.045672750 0.398709290 H17 H -0.196070020 1.128173130 0.302922340 H18 H -0.341913330 0.748124880 0.309752160 H19 H 0.108964280 0.383364390 0.571224980 H20 H -0.235646280 0.472801460 0.400953670 #END data_NPL2016_0K_XOJMIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 6.7049 _cell_length_b 7.0388 _cell_length_c 24.2117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388066050 0.499056550 0.516840370 C2 C 0.191417760 0.461027380 0.501800120 C3 C 0.137983950 0.461082540 0.446665230 C4 C 0.282500140 0.499416390 0.406037070 C5 C 0.480480330 0.537370820 0.421960960 C6 C 0.533252180 0.536268920 0.477103060 C7 C 0.015728510 0.478594200 0.280492860 C8 C -0.173782140 0.430777690 0.256399800 C9 C -0.341308630 0.341549640 0.278001060 C10 C -0.484327380 0.327717700 0.235313990 C11 C -0.402152060 0.407732600 0.188411890 N1 N 0.444162360 0.495532640 0.575093710 N2 N 0.234860150 0.501541000 0.350740530 N3 N 0.049530600 0.461075730 0.332492520 N4 N -0.214276420 0.468789170 0.201473350 O1 O 0.622597630 0.501240910 0.586404650 O2 O 0.309969680 0.485115540 0.609442200 H1 H 0.082920890 0.432676540 0.533769010 H2 H -0.013345170 0.431961320 0.433973820 H3 H 0.592287460 0.566909330 0.390748670 H4 H 0.684764840 0.563287780 0.490127890 H5 H 0.132552160 0.529698220 0.252353340 H6 H -0.354923860 0.291950950 0.319933270 H7 H -0.630902820 0.265491810 0.238223200 H8 H -0.461905090 0.425408190 0.147426530 H9 H 0.342804040 0.538976670 0.323391790 H10 H -0.121391840 0.535803060 0.175266810 #END data_NPL2016_0K_XOZBUK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.0773 _cell_length_b 5.2522 _cell_length_c 13.2435 _cell_angle_alpha 90.0 _cell_angle_beta 97.2318 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.676911360 0.191982100 0.083442060 O2 O 0.157671170 0.491156670 0.102230410 O3 O 0.164510380 0.127269970 0.181523740 N1 N 0.220798360 0.295275660 0.134504500 C1 C 0.599449870 0.006695950 0.127408100 C2 C 0.690789260 -0.198470260 0.151823420 C3 C 0.831624500 -0.135223280 0.122086630 C4 C 0.816566420 0.102718090 0.080984970 C5 C 0.449086690 0.054542670 0.142494980 C6 C 0.373341880 0.267121490 0.114436680 H1 H 0.660040490 -0.371780930 0.187470340 H2 H 0.930507760 -0.250741400 0.129711530 H3 H 0.891312080 0.228570310 0.048242940 H4 H 0.392729260 -0.093309200 0.179945770 H5 H 0.413587240 0.429061260 0.076055430 #END data_NPL2016_0K_XOZBUK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.768 _cell_length_b 13.0345 _cell_length_c 15.3683 _cell_angle_alpha 93.1813 _cell_angle_beta 106.8409 _cell_angle_gamma 89.2061 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.940202260 0.915415450 0.244988670 C2 C 1.014710910 0.863863150 0.318702990 C3 C 0.911873020 0.831359310 0.360817040 C4 C 0.781171330 0.865339250 0.309663950 C5 C 0.641126410 0.855636360 0.319354700 C6 C 0.521645660 0.893897710 0.263831270 N1 N 0.385159170 0.879897490 0.281342160 O1 O 0.798700250 0.917237270 0.238321810 O2 O 0.379062320 0.826034050 0.343174790 O3 O 0.282852100 0.923906560 0.231248050 H1 H 0.970837280 0.953482550 0.193050310 H2 H 1.128474480 0.850807620 0.340097010 H3 H 0.930797390 0.788324270 0.421093290 H4 H 0.631525420 0.813494440 0.376157420 H5 H 0.513990550 0.938161650 0.205410190 C7 C 0.101703050 0.103769170 0.094867170 C8 C 0.104432610 0.133864630 0.011852190 C9 C -0.040126540 0.154436080 -0.036944510 C10 C -0.121445670 0.135442730 0.019859020 C11 C -0.272045700 0.139863250 0.006692980 C12 C -0.338469800 0.110893160 0.066319030 N2 N -0.492734690 0.118891360 0.045232720 O4 O -0.033994950 0.104005320 0.101040210 O5 O -0.561198850 0.152321980 -0.027779280 O6 O -0.544790330 0.090671000 0.103701850 H6 H 0.183378170 0.080986350 0.154258610 H7 H 0.197827190 0.140604980 -0.011344510 H8 H -0.080118610 0.179897300 -0.105263660 H9 H -0.337235840 0.167992250 -0.057174870 H10 H -0.288828510 0.081005300 0.132049410 C13 C 0.787848350 0.407950930 0.412186950 C14 C 0.865972200 0.377351410 0.495347190 C15 C 0.765014830 0.352015280 0.541548150 C16 C 0.631723880 0.368893260 0.483171880 C17 C 0.492012290 0.358723970 0.493294810 C18 C 0.370028260 0.383478550 0.431526300 N3 N 0.233903590 0.369283110 0.449463930 O7 O 0.645862520 0.403528900 0.403491640 O8 O 0.232579720 0.339913000 0.523756210 O9 O 0.127097570 0.388745490 0.387284490 H11 H 0.816035970 0.433791230 0.354269930 H12 H 0.980900920 0.373390360 0.520307890 H13 H 0.786843840 0.324798270 0.609195880 H14 H 0.485072120 0.329666740 0.556608560 H15 H 0.359385500 0.412797610 0.365672880 C19 C 0.638722380 0.339085480 0.171087880 C20 C 0.563163410 0.381042200 0.092192540 C21 C 0.665587310 0.407446790 0.047455150 C22 C 0.797114610 0.379780720 0.102369310 C23 C 0.937351490 0.388468330 0.092763410 C24 C 1.058076570 0.359299780 0.153356840 N4 N 1.195213570 0.375122140 0.137265510 O10 O 0.780498270 0.337619650 0.178556360 O11 O 1.199918090 0.422498490 0.071330960 O12 O 1.299449000 0.339606740 0.192862210 H16 H 0.608713570 0.308101810 0.226466720 H17 H 0.448971660 0.391673670 0.069068000 H18 H 0.645856700 0.442457040 -0.016959020 H19 H 0.946228630 0.423600970 0.032331980 H20 H 1.066731740 0.322794880 0.215967940 C25 C 0.485723310 0.153080590 0.325431970 C26 C 0.482911060 0.116356590 0.406226140 C27 C 0.626686700 0.090209810 0.452230840 C28 C 0.707633280 0.112664580 0.396074980 C29 C 0.857873880 0.106752510 0.408053900 C30 C 0.924895200 0.143242810 0.351548200 N5 N 1.078462210 0.131789910 0.370403010 O13 O 0.620753270 0.151758780 0.318052380 O14 O 1.146128100 0.090058560 0.439486740 O15 O 1.130768530 0.165793610 0.314205900 H21 H 0.404482860 0.181443740 0.268403810 H22 H 0.389954620 0.108825460 0.429737620 H23 H 0.666422470 0.058929530 0.518351910 H24 H 0.922292820 0.071012140 0.468396920 H25 H 0.876018010 0.181010140 0.289478110 C31 C 0.948373310 0.580949580 0.248140940 C32 C 0.951538870 0.632078640 0.173750170 C33 C 0.809603260 0.667504040 0.134707700 C34 C 0.729296010 0.635512150 0.188192150 C35 C 0.580757930 0.645909230 0.180534140 C36 C 0.513864020 0.603064740 0.234212400 N6 N 0.361537270 0.618158220 0.219058080 O16 O 0.814812670 0.581953690 0.257987190 O17 O 0.296063250 0.673306350 0.158541240 O18 O 0.307980330 0.573385200 0.269465340 H26 H 1.028431130 0.541685140 0.298765390 H27 H 1.043558860 0.643071200 0.149999340 H28 H 0.770631240 0.710985780 0.074804240 H29 H 0.517499580 0.691284960 0.126198630 H30 H 0.561493270 0.555372570 0.290169330 #END data_NPL2016_0K_YAXCEH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8957 _cell_length_b 11.0163 _cell_length_c 22.5725 _cell_angle_alpha 90.0 _cell_angle_beta 88.8488 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.402004600 0.400518930 0.154210660 C1 C 0.322988300 0.124869590 0.065778200 C2 C 0.415133840 0.135132840 0.018842730 C3 C 0.506583890 0.231038510 0.018053610 C4 C 0.504034100 0.315733620 0.063785460 C5 C 0.409713130 0.307366920 0.110436180 C6 C 0.428201420 0.372405340 0.214140130 C7 C 0.525854790 0.437654280 0.244821280 C8 C 0.543857670 0.421094350 0.305275360 C9 C 0.463806930 0.338164930 0.336390740 C10 C 0.366031100 0.273470900 0.306402460 C11 C 0.345370360 0.288759450 0.245573320 C12 C 0.237075020 0.219697870 0.218485900 C13 C 0.223177110 0.188656660 0.161380090 C14 C 0.319018210 0.208931440 0.112436820 C15 C 0.425617610 0.525350520 0.134609320 C16 C 0.332322460 0.561148520 0.088377590 C17 C 0.255736100 0.590553670 0.050425760 H1 H 0.251655780 0.050120900 0.066969700 H2 H 0.415324860 0.069213060 -0.016774960 H3 H 0.579344520 0.240765260 -0.018156830 H4 H 0.574482800 0.390861520 0.062336850 H5 H 0.589711990 0.501696810 0.221029600 H6 H 0.620081430 0.473410420 0.327777590 H7 H 0.476340330 0.324859420 0.383509430 H8 H 0.301573050 0.209985870 0.330441300 H9 H 0.160495910 0.186705890 0.249651890 H10 H 0.137479820 0.131617910 0.150755120 H11 H 0.408077440 0.583659560 0.173136600 H12 H 0.530150500 0.542830350 0.119339520 H13 H 0.187923040 0.616580790 0.016833870 N2 N 0.096640090 0.600823440 0.846200270 C18 C 0.175752430 0.875253540 0.935606330 C19 C 0.083666880 0.864101320 0.982514970 C20 C -0.007677560 0.768122250 0.982909400 C21 C -0.005018430 0.684272260 0.936813030 C22 C 0.089361140 0.693431510 0.890212730 C23 C 0.072312810 0.628779430 0.786141350 C24 C -0.023401300 0.562317470 0.754889900 C25 C -0.039816960 0.578479270 0.694311800 C26 C 0.039920610 0.662260120 0.663605470 C27 C 0.135939360 0.728019230 0.694129870 C28 C 0.155133710 0.713038180 0.755085130 C29 C 0.262349140 0.782791100 0.782567580 C30 C 0.275647240 0.813393770 0.839755310 C31 C 0.179874050 0.791999920 0.888601280 C32 C 0.075431840 0.475506420 0.865576700 C33 C 0.168581730 0.441023850 0.912099440 C34 C 0.245065930 0.412713200 0.950284460 H14 H 0.246964900 0.950102190 0.934710430 H15 H 0.083419100 0.929415660 1.018398460 H16 H -0.080454180 0.757718210 1.019068200 H17 H -0.075439160 0.609100160 0.937884550 H18 H -0.087086410 0.497699450 0.778390250 H19 H -0.114596660 0.525225980 0.671404530 H20 H 0.028586080 0.675349400 0.616405520 H21 H 0.200323370 0.792048070 0.670406730 H22 H 0.338854190 0.816661540 0.751597490 H23 H 0.360676090 0.871081720 0.850567750 H24 H 0.094728030 0.417652400 0.827031350 H25 H -0.028951040 0.456260300 0.880524620 H26 H 0.312773480 0.387635390 0.984085980 #END data_NPL2016_0K_YAXCEH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 -x,+y,1/2+z 4 +x,-y,1/2+z 5 1/2+x,1/2+y,1/2+z 6 1/2-x,1/2-y,1/2+z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,+z _cell_length_a 16.5729 _cell_length_b 20.6082 _cell_length_c 7.2641 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.739192590 -0.137143610 0.148244970 C1 C 0.821129090 -0.141993330 0.091231340 C2 C 0.861356290 -0.086183930 0.027400760 C3 C 0.821468030 -0.023246120 0.010948600 C4 C 0.744013430 -0.012082290 -0.033553850 C5 C 0.681639470 -0.060218160 -0.072456270 C6 C 0.680395690 -0.121840730 0.012663920 C7 C 0.617908420 -0.165076470 -0.027663360 C8 C 0.555740100 -0.147735300 -0.146820330 C9 C 0.555530410 -0.086659920 -0.228331570 C10 C 0.617830370 -0.043624350 -0.189934650 C11 C 0.862986070 -0.200581670 0.104933490 C12 C 0.944365730 -0.204362840 0.059346970 C13 C 0.984926080 -0.149378270 -0.002417950 C14 C 0.943430730 -0.091079040 -0.017259440 C15 C 0.712838880 -0.177117470 0.303227800 C16 C 0.763917580 -0.168055240 0.465037080 C17 C 0.805863330 -0.160613710 0.597957710 H1 H 0.861035730 0.018550100 0.023172860 H2 H 0.725825650 0.038034970 -0.054041120 H3 H 0.617363040 -0.212629310 0.035706720 H4 H 0.507506450 -0.181867530 -0.174591850 H5 H 0.506967720 -0.072435250 -0.319639500 H6 H 0.617657590 0.004332640 -0.251451400 H7 H 0.832204140 -0.243434410 0.154770740 H8 H 0.975944270 -0.250149470 0.073264700 H9 H 1.048432630 -0.151784300 -0.037122360 H10 H 0.974698350 -0.047835020 -0.063668230 H11 H 0.651257000 -0.162183610 0.336405570 H12 H 0.709857490 -0.229322860 0.270939030 H13 H 0.842992020 -0.154018850 0.715641610 #END data_NPL2016_0K_YEGJID # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.1021 _cell_length_b 19.5926 _cell_length_c 11.4868 _cell_angle_alpha 90.0 _cell_angle_beta 91.4069 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272827890 0.349404450 0.341329130 C2 C 0.379473070 0.288983280 0.296026150 C3 C 0.287158990 0.266987060 0.186806620 C4 C 0.099885180 0.303662370 0.122741570 C5 C -0.002214040 0.363716300 0.167644790 C6 C 0.083576300 0.386015300 0.276947060 C7 C 0.366126150 0.376032330 0.457601970 C8 C 0.199815910 0.418817810 0.644549350 C9 C 0.401553210 0.462638420 0.681203510 C10 C 0.421979790 0.481877760 0.797575440 C11 C 0.240811880 0.459021580 0.877618870 C12 C 0.037956500 0.416109910 0.840501630 C13 C 0.017789650 0.395860620 0.724562830 C14 C 0.585064160 0.247619830 0.360871900 O1 O 0.595745480 0.376897300 0.488626890 N1 N 0.166532120 0.400107140 0.526014150 H1 H 0.364548220 0.219990190 0.151465860 H2 H 0.034070030 0.285305750 0.037941540 H3 H -0.146565120 0.392977480 0.118148840 H4 H 0.007702160 0.433214030 0.312043400 H5 H -0.018093830 0.387011690 0.501853110 H6 H 0.542182940 0.480128860 0.619099510 H7 H 0.580002510 0.515476890 0.825652320 H8 H 0.257523400 0.474560720 0.968010530 H9 H -0.104373150 0.397979710 0.901804590 H10 H -0.138512130 0.361789940 0.695840650 H11 H 0.585629500 0.195185290 0.328711960 H12 H 0.552832650 0.246644930 0.454328300 H13 H 0.779588140 0.269670260 0.349918450 #END data_NPL2016_0K_YEGJID01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 14.3657 _cell_length_b 8.8264 _cell_length_c 18.9403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701327040 0.271405480 0.530902010 C2 C 0.608148100 0.306388120 0.517347620 C3 C 0.563183290 0.244326000 0.459114040 C4 C 0.610098950 0.143975700 0.414942260 C5 C 0.702403640 0.106825510 0.429463150 C6 C 0.748386640 0.169767930 0.487024570 C7 C 0.809233600 0.270115600 0.633814160 C8 C 0.854069390 0.377999730 0.685014300 C9 C 0.861702590 0.341680430 0.757168320 C10 C 0.904883390 0.446624350 0.801558560 C11 C 0.940341460 0.582838700 0.776028350 C12 C 0.932988780 0.617386750 0.704621920 C13 C 0.889279210 0.515251660 0.659579360 C14 C 0.824423850 0.195269690 0.786924670 N1 N 0.745330670 0.338782490 0.589861570 O1 O 0.829728410 0.136581390 0.629758210 H1 H 0.571225090 0.382418160 0.552574710 H2 H 0.491134670 0.273231390 0.448801380 H3 H 0.574954160 0.094561030 0.369878220 H4 H 0.739281920 0.028044810 0.395640550 H5 H 0.819524780 0.139304310 0.498767750 H6 H 0.911033080 0.420387030 0.857308890 H7 H 0.973984480 0.661325660 0.811893370 H8 H 0.961105630 0.722391450 0.684058980 H9 H 0.883920180 0.540436450 0.603704130 H10 H 0.843308980 0.099695970 0.753547460 H11 H 0.748243700 0.197742910 0.789498030 H12 H 0.850509230 0.176795760 0.840323850 H13 H 0.723748250 0.443668740 0.603120040 #END data_NPL2016_0K_YEJNAC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 3.6989 _cell_length_b 23.3597 _cell_length_c 25.7716 _cell_angle_alpha 90.0 _cell_angle_beta 95.061 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.130322390 0.902648340 0.344895880 O2 O -0.678198250 1.127675080 0.526572240 O3 O -0.310298790 1.182405700 0.574749250 N1 N -0.325960500 1.122363640 0.387956760 N2 N -0.326335690 1.137672980 0.434659760 N3 N -0.494193260 1.170640670 0.534303810 C1 C 0.023217180 0.955964590 0.357926180 C2 C 0.064888750 0.976383050 0.409306810 C3 C -0.049340760 1.030948280 0.420586930 C4 C -0.207874400 1.066017200 0.380609810 C5 C -0.245141510 1.045467410 0.329358480 C6 C -0.132932270 0.990738750 0.317880270 C7 C -0.424773200 1.195311370 0.441610700 C8 C -0.494869180 1.212821570 0.491728150 C9 C -0.563916680 1.269504950 0.503497100 C10 C -0.576084340 1.310091800 0.463960490 C11 C -0.510149550 1.293685950 0.413542320 C12 C -0.432199720 1.237125130 0.402560800 H1 H 0.237436430 0.883635860 0.375677000 H2 H 0.187754290 0.949174960 0.440160660 H3 H -0.021301940 1.047380280 0.459965580 H4 H -0.365325950 1.073448100 0.299076550 H5 H -0.161665680 0.974110410 0.278537850 H6 H -0.607816830 1.280986870 0.543112740 H7 H -0.633801780 1.354373240 0.472523180 H8 H -0.515806970 1.325452140 0.382845150 H9 H -0.371879030 1.223765690 0.364088170 O4 O 0.701279280 0.344628700 0.246425550 O5 O 1.497553270 0.120420330 0.066212230 O6 O 1.162021200 0.061386700 0.017740140 N4 N 1.172032800 0.125300760 0.204801720 N5 N 1.160892140 0.108971190 0.158273170 N6 N 1.332944430 0.075545950 0.058598060 C13 C 0.809641710 0.291208590 0.233828600 C14 C 0.758952410 0.269720680 0.182865050 C15 C 0.876537240 0.215251260 0.171922740 C16 C 1.048482910 0.181422990 0.211797990 C17 C 1.095758960 0.203082250 0.262616520 C18 C 0.979648520 0.257694810 0.273757970 C19 C 1.272208900 0.051860040 0.151804860 C20 C 1.342996520 0.034030370 0.101788020 C21 C 1.423693060 -0.022439080 0.090761240 C22 C 1.446393230 -0.062406490 0.130847920 C23 C 1.379774440 -0.045649280 0.181140270 C24 C 1.290628080 0.010641330 0.191429760 H10 H 0.571891300 0.361546810 0.216147110 H11 H 0.626764280 0.296047170 0.152059270 H12 H 0.841874690 0.198014950 0.132855960 H13 H 1.226585850 0.176047260 0.292828090 H14 H 1.015701500 0.275165730 0.312764800 H15 H 1.468173350 -0.034189860 0.051233560 H16 H 1.513057040 -0.106479090 0.122818980 H17 H 1.393717090 -0.076935750 0.212292140 H18 H 1.229757380 0.024227080 0.229815440 #END data_NPL2016_0K_YEJNAC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.26 _cell_length_b 7.2016 _cell_length_c 11.0342 _cell_angle_alpha 95.8942 _cell_angle_beta 98.3893 _cell_angle_gamma 102.2737 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.886383590 0.108693370 0.119877900 O2 O 1.430064290 0.086206010 0.765435020 O3 O 1.531241110 0.316992470 0.919244860 N1 N 1.562035250 0.275120120 0.459315880 N2 N 1.551612490 0.270074290 0.571653610 N3 N 1.547560560 0.225785310 0.822953520 C1 C 1.047039440 0.146668800 0.207161720 C2 C 1.041260030 0.121105720 0.331033950 C3 C 1.208495530 0.162995080 0.416682950 C4 C 1.384659480 0.231564760 0.379617930 C5 C 1.389181060 0.255291180 0.255578260 C6 C 1.221926030 0.214344250 0.169593980 C7 C 1.729535400 0.299041830 0.650524250 C8 C 1.728558810 0.287366970 0.776545220 C9 C 1.896310580 0.328900620 0.862883800 C10 C 2.071047120 0.377958090 0.823249710 C11 C 2.075954080 0.388469030 0.698013260 C12 C 1.907559950 0.351242620 0.612977590 H1 H 0.778114750 0.054220290 0.156414300 H2 H 1.207414760 0.143055900 0.512443580 H3 H 0.904831140 0.067449670 0.359246940 H4 H 1.908032520 0.362965010 0.516120050 H5 H 1.526795460 0.306701920 0.228902300 H6 H 2.212213680 0.427779690 0.667118440 H7 H 2.202689620 0.408235820 0.889692280 H8 H 1.222862610 0.232449060 0.073508100 H9 H 1.887365630 0.321490040 0.959296230 #END data_NPL2016_0K_YEPRAN # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.2131 _cell_length_b 8.0692 _cell_length_c 20.5361 _cell_angle_alpha 90.0 _cell_angle_beta 106.3941 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.869895380 0.855130290 0.653488170 C2 C 0.731198110 0.962942720 0.597214680 C3 C 0.240811490 0.985630090 0.995743360 C4 C 0.633293690 1.115650160 0.623500080 C5 C 0.511118340 1.059191530 0.675252360 C6 C 0.648764610 0.945024470 0.729308250 C7 C 0.819101980 0.854070860 0.716956850 C8 C 0.822619320 1.237521100 0.657012820 C9 C 0.465821570 1.201918750 0.563749720 C10 C 1.031612060 0.751723540 0.641463040 C11 C 1.156309610 0.640301140 0.691839690 C12 C 1.079267830 0.750000510 0.577687890 C13 C 0.600444950 0.929145380 0.793442350 C14 C 0.417135130 0.992806270 0.807948800 C15 C 0.362840650 0.986729010 0.871837770 C16 C 0.171216630 1.070549770 0.878229070 C17 C 0.110616580 1.071197790 0.937951990 C18 C 0.433942750 0.900667520 0.989731520 C19 C 0.491800840 0.901700730 0.929664710 C20 C -0.004633580 1.077634480 1.065816210 C21 C -0.026488720 1.012166180 1.133543710 C22 C 0.215830290 0.968206560 1.173093310 C23 C 0.325878440 0.913608120 1.118164160 N1 N 1.257639110 0.549777140 0.732761500 N2 N 1.118072100 0.748587700 0.525801770 N3 N 0.180488560 0.981226870 1.054742880 H1 H 0.593149530 0.886451700 0.566710620 H2 H 0.829434870 1.000623550 0.563218040 H3 H 0.460650860 1.168391260 0.698809940 H4 H 0.355486580 0.994978260 0.648420460 H5 H 0.915872190 0.772309150 0.756328710 H6 H 0.945964920 1.181726010 0.700131620 H7 H 0.754535950 1.347607480 0.675147920 H8 H 0.910237460 1.277801580 0.620484380 H9 H 0.330676120 1.117828170 0.537825490 H10 H 0.549149490 1.245129500 0.526571580 H11 H 0.390422270 1.309585220 0.581147670 H12 H 0.719718880 0.856210440 0.831499700 H13 H 0.297666080 1.061680300 0.768358920 H14 H 0.067951500 1.137595800 0.834778830 H15 H -0.037053840 1.139052250 0.940267210 H16 H 0.537243540 0.832566910 1.032572120 H17 H 0.640418520 0.834373640 0.927438690 H18 H -0.157859380 1.058307210 1.024551780 H19 H 0.033260700 1.211077560 1.068334930 H20 H -0.102977320 1.102212500 1.159803110 H21 H -0.131017590 0.900828260 1.124635580 H22 H 0.225417170 0.872339910 1.211212780 H23 H 0.301259570 1.078081050 1.199220860 H24 H 0.497344450 0.961080290 1.128292000 H25 H 0.334233600 0.778260750 1.114841470 #END data_NPL2016_0K_YEPRAN02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.995 _cell_length_b 16.9571 _cell_length_c 9.1169 _cell_angle_alpha 90.0 _cell_angle_beta 96.2694 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671697060 0.479891540 0.346326730 C2 C 0.588314560 0.470350580 0.219115560 C3 C 0.523423590 0.395297060 0.232074290 C4 C 0.596638120 0.323951420 0.255634580 C5 C 0.684850660 0.335982740 0.375496680 C6 C 0.715476220 0.410754860 0.416744270 C7 C 0.458118720 0.403255830 0.362259360 C8 C 0.451099260 0.384047110 0.089075530 C9 C 0.705524180 0.554244680 0.390555870 C10 C 0.785357310 0.565443230 0.508609250 C11 C 0.663109740 0.623324310 0.319087340 C12 C 0.739551240 0.269506300 0.443391440 C13 C 0.727755990 0.193704000 0.396852470 C14 C 0.779497150 0.124612550 0.461718950 C15 C 0.761709590 0.050864620 0.392858000 C16 C 0.809036830 -0.017348180 0.448842440 C17 C 0.877755260 -0.015521750 0.580161220 C18 C 0.896866290 0.058663870 0.649434220 C19 C 0.848959090 0.126078530 0.591732690 C20 C 0.903530580 -0.160661140 0.572349890 C21 C 0.970166330 -0.216158100 0.675879810 C22 C 0.975002110 -0.174015030 0.825223130 C23 C 0.983382250 -0.086971270 0.783422740 N1 N 0.850218120 0.574542460 0.604493240 N2 N 0.628592290 0.679533190 0.260955270 N3 N 0.925601090 -0.082422280 0.636244320 H1 H 0.626286870 0.467294230 0.117403340 H2 H 0.538433330 0.522308320 0.208699860 H3 H 0.551865340 0.271970520 0.280456660 H4 H 0.629232720 0.310897310 0.152123400 H5 H 0.778477450 0.418210040 0.503938270 H6 H 0.506415460 0.410151510 0.467153930 H7 H 0.409714190 0.351019600 0.370256360 H8 H 0.407105580 0.454549690 0.347053270 H9 H 0.494986730 0.377163420 -0.005907540 H10 H 0.399435340 0.434669150 0.068430430 H11 H 0.403041450 0.331485830 0.095800090 H12 H 0.796803540 0.283271410 0.535682650 H13 H 0.672869730 0.181797450 0.300773620 H14 H 0.709062550 0.047462400 0.292132740 H15 H 0.792611760 -0.072485020 0.391484650 H16 H 0.950705890 0.063008310 0.748262690 H17 H 0.865797850 0.181355030 0.648942190 H18 H 0.923161010 -0.163392090 0.458814720 H19 H 0.820865960 -0.174785290 0.570462330 H20 H 0.937588290 -0.275385920 0.677221480 H21 H 1.047795520 -0.220781890 0.640865540 H22 H 1.039404200 -0.193384580 0.903735280 H23 H 0.903207400 -0.183802660 0.874981750 H24 H 0.949680740 -0.048156690 0.861043280 H25 H 1.064284970 -0.069106530 0.780062780 #END data_NPL2016_0K_YIDLEC # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.234 _cell_length_b 7.308 _cell_length_c 15.2379 _cell_angle_alpha 90.0 _cell_angle_beta 96.2779 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380334100 0.720966230 0.935415230 C2 C 0.328546020 0.560404430 0.888829610 C3 C 0.248002350 0.420667800 0.928835780 C4 C 0.214569810 0.435949610 1.015999830 C5 C 0.265399010 0.597255010 1.062538930 C6 C 0.345600070 0.735092440 1.023611230 C7 C 0.128487460 0.287711980 1.054625160 C8 C 0.071673820 0.288578310 1.133380460 O1 O 0.459165380 0.858474520 0.901994000 O2 O 0.438531500 0.656813370 0.763308930 O3 O 0.308796060 0.398688720 0.758149530 O4 O -0.012352030 -0.013719660 1.121881950 O5 O -0.092361920 0.156753400 1.226190530 N1 N 0.359717490 0.535487320 0.797373970 N2 N -0.017699610 0.131208430 1.161869610 H1 H 0.211913650 0.300626480 0.890011130 H2 H 0.242132520 0.613030770 1.130709160 H3 H 0.385268450 0.857951360 1.059378390 H4 H 0.107522900 0.163863630 1.015739710 H5 H 0.074518800 0.399582470 1.180168030 H6 H 0.475250400 0.824837130 0.841040000 #END data_NPL2016_0K_YIDLEC01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.4646 _cell_length_b 20.364 _cell_length_c 7.815 _cell_angle_alpha 90.0 _cell_angle_beta 94.1182 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365631760 0.015932960 0.815638570 C2 C 0.571174160 0.002526550 0.721472990 C3 C 0.718850150 0.052897240 0.665844440 C4 C 0.668064130 0.118185330 0.701443210 C5 C 0.461975540 0.131642350 0.795575430 C6 C 0.315686030 0.082219810 0.850815780 C7 C 0.827546900 0.168974520 0.640787380 C8 C 0.803564800 0.233688440 0.661256960 O1 O 0.217073430 -0.029375100 0.872710220 O2 O 0.812018620 -0.074649060 0.597727220 O3 O 0.503719690 -0.109550470 0.731319550 O4 O 0.936028410 0.337249970 0.610494630 O5 O 1.161286630 0.256259360 0.530221870 N1 N 0.635090720 -0.064752500 0.679998460 N2 N 0.981833630 0.278626440 0.595497800 H1 H 0.873817380 0.039694150 0.594361110 H2 H 0.417325920 0.181943490 0.825704410 H3 H 0.158318310 0.092520950 0.922957370 H4 H 0.984155000 0.152960080 0.573752150 H5 H 0.661225590 0.259594310 0.722171040 H6 H 0.277785710 -0.072527870 0.838549180 #END data_NPL2016_0K_YUJGIT # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 5.7912 _cell_length_b 11.7479 _cell_length_c 18.1524 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578470950 0.755218920 0.778435080 C2 C 0.775591280 0.809975540 0.803874130 C3 C 0.850485260 0.796192330 0.876313060 C4 C 0.725033160 0.726282090 0.923647230 C5 C 0.527907250 0.670628980 0.899032970 C6 C 0.453847560 0.684779440 0.826197940 C7 C -0.012364300 0.583045300 0.717699350 C8 C -0.097867590 0.579785650 0.642390250 C9 C 0.024797490 0.629714390 0.583772610 C10 C -0.060456150 0.625281420 0.512709980 C11 C -0.270104510 0.570473110 0.499724130 C12 C -0.395545870 0.520329790 0.556357800 C13 C -0.308516540 0.525234260 0.627434210 N1 N 0.254691370 0.627925540 0.803253760 N2 N 0.179180960 0.632473590 0.734165560 N3 N -0.361159950 0.565782720 0.424163050 O1 O -0.243917800 0.608100830 0.375106320 O2 O -0.548580610 0.519619990 0.414707660 H1 H 0.519247310 0.765953580 0.722420120 H2 H 0.871374850 0.864366100 0.766558810 H3 H 1.004164930 0.839413050 0.895611720 H4 H 0.780774110 0.714666240 0.980138580 H5 H 0.431346750 0.615930910 0.936082580 H6 H 0.161551180 0.584920750 0.841687690 H7 H -0.114968190 0.539309640 0.759792190 H8 H 0.187353380 0.671482060 0.595168260 H9 H 0.031247890 0.662965820 0.466962590 H10 H -0.557417890 0.478824140 0.543934290 H11 H -0.404594550 0.486398420 0.672104120 #END data_NPL2016_0K_YUJGIT01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,1/2+x,1/2+z 3 1/2+y,-x,1/2+z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 +y,1/2-x,1/2-z 7 1/2-y,+x,1/2-z 8 1/2+x,1/2+y,-z _cell_length_a 18.6176 _cell_length_b 18.6176 _cell_length_c 6.9791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.631562600 0.570481010 0.575346760 O2 O 0.670696940 0.680094050 0.553771220 N1 N 1.065822220 0.520351870 0.205311270 N2 N 1.004743510 0.549347760 0.267229400 N3 N 0.677961710 0.614976500 0.537610740 C1 C 1.131476830 0.556151460 0.220637070 C2 C 1.193617600 0.521250470 0.156659610 C3 C 1.259770000 0.555470050 0.169079080 C4 C 1.264883890 0.624564040 0.244444860 C5 C 1.202768610 0.659029510 0.307580460 C6 C 1.136206590 0.625539800 0.296562840 C7 C 0.947441140 0.510704470 0.267898940 C8 C 0.879312700 0.538507840 0.338010700 C9 C 0.818323920 0.494146820 0.333828360 C10 C 0.752561620 0.518545460 0.400565250 C11 C 0.747875740 0.588159210 0.471193820 C12 C 0.807084300 0.633970650 0.474466860 C13 C 0.872587310 0.608865620 0.409554790 H1 H 1.065668410 0.468342050 0.161110080 H2 H 1.189940280 0.467489280 0.097355460 H3 H 1.307512030 0.527887460 0.119301850 H4 H 1.316494460 0.651148100 0.253907590 H5 H 1.206034650 0.712781120 0.366611790 H6 H 1.087944650 0.652001840 0.345596420 H7 H 0.948257040 0.454976700 0.217310170 H8 H 0.822687600 0.440051120 0.277542110 H9 H 0.705243680 0.484922320 0.399783580 H10 H 0.800619860 0.688117650 0.527582660 H11 H 0.919481870 0.643135560 0.412395390 #END data_NPL2016_0K_YUYHIJ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 5.1233 _cell_length_b 6.5695 _cell_length_c 19.8895 _cell_angle_alpha 90.0 _cell_angle_beta 93.7103 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.116201920 0.156504080 0.349965930 O2 O 0.197061970 0.455205510 0.261816860 O3 O -0.378382360 0.519673550 0.390705400 C1 C -0.169424780 0.251341390 0.514432110 C2 C -0.298783320 0.197811410 0.444706120 C3 C -0.230013610 0.345591610 0.391824790 C4 C -0.032961750 0.326186660 0.350129010 C5 C 0.027448410 0.485237990 0.301852110 C6 C -0.131745620 0.666609470 0.306126490 C7 C -0.328198610 0.671342440 0.347968830 H1 H 0.191405130 0.150731750 0.306424120 H2 H -0.211887250 0.134527570 0.551256170 H3 H 0.042683020 0.260703080 0.512225210 H4 H -0.239883470 0.397530820 0.532122620 H5 H -0.511595370 0.193619210 0.446625700 H6 H -0.234271810 0.047386440 0.429390360 H7 H -0.099747590 0.793612180 0.273053440 H8 H -0.462093100 0.797026510 0.352630550 #END data_NPL2016_0K_YUYHIJ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,+z 3 -x+y,-x,+z 4 2/3+x,1/3+y,1/3+z 5 2/3-y,1/3+x-y,1/3+z 6 2/3-x+y,1/3-x,1/3+z 7 1/3+x,2/3+y,2/3+z 8 1/3-y,2/3+x-y,2/3+z 9 1/3-x+y,2/3-x,2/3+z 10 -x,-y,-z 11 +y,-x+y,-z 12 +x-y,+x,-z 13 1/3-x,2/3-y,2/3-z 14 1/3+y,2/3-x+y,2/3-z 15 1/3+x-y,2/3+x,2/3-z 16 2/3-x,1/3-y,1/3-z 17 2/3+y,1/3-x+y,1/3-z 18 2/3+x-y,1/3+x,1/3-z _cell_length_a 20.9841 _cell_length_b 20.9841 _cell_length_c 7.8927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.190583100 -0.215682030 0.705649920 O2 O -0.275173380 -0.338605210 0.880617200 O3 O -0.055122930 -0.259106530 0.862694860 C1 C 0.024342660 -0.095896500 0.803847740 C2 C -0.030100110 -0.156861230 0.684768540 C3 C -0.085458270 -0.223620910 0.777604720 C4 C -0.158734470 -0.249282260 0.786524150 C5 C -0.208503260 -0.316022380 0.881444680 C6 C -0.172092690 -0.351133340 0.962468280 C7 C -0.098552640 -0.321035150 0.949774400 H1 H -0.242801010 -0.251312820 0.697689670 H2 H 0.068128790 -0.051088750 0.731232890 H3 H -0.003536730 -0.073637240 0.879759490 H4 H 0.049975610 -0.117243080 0.889931900 H5 H 0.000199760 -0.173111520 0.598491040 H6 H -0.059839420 -0.137212090 0.607481720 H7 H -0.204289100 -0.401103860 1.034352910 H8 H -0.066787570 -0.342707930 1.008513440 #END data_NPL2016_0K_YUYHIJ02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.2192 _cell_length_b 7.2837 _cell_length_c 7.8468 _cell_angle_alpha 58.4731 _cell_angle_beta 73.9459 _cell_angle_gamma 82.9884 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.962587800 0.862170280 0.345165560 O2 O 0.783016240 0.929272340 0.064935120 O3 O 0.474821240 0.700867510 0.657458180 C1 C 0.823199810 0.454936030 0.878342310 C2 C 0.749397520 0.686304760 0.780218620 C3 C 0.669201740 0.743519630 0.602962420 C4 C 0.771194060 0.820480220 0.404778480 C5 C 0.681862840 0.860239950 0.242576210 C6 C 0.476454650 0.813613560 0.313080890 C7 C 0.385536240 0.737690860 0.513550540 H1 H 1.000129920 0.920854750 0.196389580 H2 H 0.873269000 0.414528990 1.012986980 H3 H 0.708650410 0.338929620 0.928855980 H4 H 0.942643600 0.437593140 0.767321700 H5 H 0.867607120 0.800140780 0.724212460 H6 H 0.637037880 0.706658640 0.894797850 H7 H 0.396926850 0.839601650 0.204312290 H8 H 0.232924720 0.698896230 0.579435620 #END data_NPL2016_0K_YUYPUD # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 12.6148 _cell_length_b 3.7353 _cell_length_c 6.933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.1722 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055504120 0.208972260 0.157710150 C2 C 0.109583900 0.067112340 0.000046440 C3 C 0.053601510 -0.067968360 -0.157405400 C4 C 0.114068200 0.346790100 0.318559030 C5 C -0.056326550 0.214094710 0.155850770 C6 C -0.111605100 0.077235430 -0.003650660 C7 C -0.056809050 -0.062893640 -0.159249470 C8 C -0.113661100 0.357261160 0.314766240 N1 N 0.161418970 0.458209660 0.448559290 N2 N -0.160015000 0.473015190 0.443204610 H1 H 0.195325580 0.064384410 0.002841650 H2 H 0.096242930 -0.177227690 -0.278737790 H3 H -0.197337850 0.082348850 -0.003731520 H4 H -0.100381040 -0.168192090 -0.282026460 #END data_NPL2016_0K_YUYPUD01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 3.7403 _cell_length_b 12.4003 _cell_length_c 13.8692 _cell_angle_alpha 90.0 _cell_angle_beta 94.6237 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444032460 0.219021400 0.543894840 C2 C 0.442702770 0.386544850 0.632298600 C3 C 0.227756700 0.223843500 0.704272550 C4 C 0.229300700 0.052521280 0.613630320 C5 C 0.081241020 0.171341560 0.783819190 C6 C 0.300447160 0.165497620 0.620696530 C7 C 0.514518680 0.328934600 0.549791770 C8 C 0.300150880 0.334443360 0.709179580 N1 N -0.037223830 0.128915980 0.848120790 N2 N 0.171837510 -0.038802130 0.607912870 H1 H 0.498916150 0.173575490 0.480139650 H2 H 0.497743440 0.472204080 0.636839890 H3 H 0.625618230 0.369607790 0.489906810 H4 H 0.243490490 0.378480660 0.773557560 #END data_NPL2016_0K_ZECZIQ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5568 _cell_length_b 5.5861 _cell_length_c 17.9502 _cell_angle_alpha 90.0 _cell_angle_beta 110.1264 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.026124890 0.024414740 0.860193890 O2 O -0.063684640 0.334182950 0.882042650 C1 C 0.009227770 0.200232620 0.909741920 C2 C 0.082899640 0.203359020 0.990246380 C3 C 0.163897690 0.045982230 1.018786390 C4 C 0.252540230 -0.320659010 0.986480840 C5 C 0.258139390 -0.492023300 0.932363730 C6 C 0.186374750 -0.487541730 0.854763510 C7 C 0.109494950 -0.312302380 0.831923000 C8 C 0.104092920 -0.140802090 0.886814510 C9 C 0.175559290 -0.140078540 0.965188050 C10 C 0.237905590 0.057799630 1.100271950 C11 C 0.251097450 0.247539020 1.148808950 C12 C 0.326700150 0.269699120 1.229289550 C13 C 0.320839020 0.471052980 1.274369400 C14 C 0.389990190 0.500484250 1.351575560 C15 C 0.466920980 0.329038930 1.385329760 C16 C 0.474203050 0.128340730 1.341187380 C17 C 0.405106650 0.098811850 1.264201470 H1 H 0.067244670 0.340528980 1.027144990 H2 H 0.309325620 -0.325701580 1.045991840 H3 H 0.318207510 -0.629105070 0.950239630 H4 H 0.190577950 -0.621223430 0.812230810 H5 H 0.052582280 -0.303875670 0.772421230 H6 H 0.285973760 -0.099135620 1.121977540 H7 H 0.203327710 0.405912750 1.127142480 H8 H 0.521131190 0.351486440 1.445429410 H9 H 0.534355160 -0.004987820 1.367022940 H10 H 0.412758000 -0.056953560 1.230677470 H11 H 0.260985610 0.604982560 1.248236130 H12 H 0.383878750 0.657169870 1.385310960 #END data_NPL2016_0K_ZECZIQ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.1621 _cell_length_b 10.9595 _cell_length_c 12.201 _cell_angle_alpha 101.6853 _cell_angle_beta 116.7046 _cell_angle_gamma 98.4011 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.252282500 0.904025150 0.209740420 O2 O 0.060605090 0.739188370 0.108522640 C1 C 0.138900040 0.826093530 0.205821190 C2 C 0.128591720 0.857689580 0.321686050 C3 C 0.220223980 0.957405080 0.429635270 C4 C 0.432165110 1.150105260 0.526906990 C5 C 0.536453250 1.223162380 0.516372740 C6 C 0.544590220 1.188129830 0.403687150 C7 C 0.448165700 1.080668170 0.302330440 C8 C 0.343111790 1.007843050 0.313434450 C9 C 0.332473450 1.040487390 0.425768810 C10 C 0.208822930 0.984175500 0.546529860 C11 C 0.117197460 0.910666340 0.566086560 C12 C 0.115528390 0.927401760 0.687206050 C13 C -0.004056850 0.862603380 0.685068410 C14 C -0.011525870 0.876719600 0.797452660 C15 C 0.101025700 0.955547380 0.914726870 C16 C 0.221188660 1.019655260 0.918704150 C17 C 0.228592640 1.005746930 0.806506880 H1 H 0.041689200 0.793182640 0.316205990 H2 H 0.427863390 1.178985880 0.614904830 H3 H 0.611623270 1.307322290 0.595577210 H4 H 0.626181660 1.244965710 0.395175570 H5 H 0.451169950 1.050867600 0.213649690 H6 H 0.285622020 1.067291460 0.625765150 H7 H 0.036846170 0.828530930 0.487041460 H8 H -0.091906300 0.801159550 0.593845700 H9 H -0.104998170 0.826114170 0.793566850 H10 H 0.095802540 0.966393120 1.002615830 H11 H 0.309691760 1.079927140 1.009945520 H12 H 0.323697580 1.054018010 0.811675070 O3 O 0.401119210 0.317540060 0.812366660 O4 O 0.187233070 0.333607390 0.692527610 C18 C 0.274386560 0.336390930 0.797629260 C19 C 0.261001570 0.356865190 0.912098700 C20 C 0.363013860 0.358506650 1.028934220 C21 C 0.609786520 0.340711320 1.153365890 C22 C 0.730438430 0.321175950 1.155397470 C23 C 0.739006660 0.300098880 1.042523560 C24 C 0.627249230 0.299222280 0.928705640 C25 C 0.506129370 0.319066420 0.927412550 C26 C 0.494224640 0.339809850 1.039296950 C27 C 0.345326290 0.379103200 1.142434820 C28 C 0.245822560 0.426907730 1.153888020 C29 C 0.223783510 0.448165340 1.264765180 C30 C 0.114700990 0.501146110 1.258994000 C31 C 0.088510810 0.523502550 1.361421680 C32 C 0.171146210 0.493268350 1.472165880 C33 C 0.280008850 0.440423840 1.479499290 C34 C 0.306040770 0.418020050 1.377268140 H13 H 0.160126380 0.366891400 0.896432940 H14 H 0.605524850 0.358259140 1.241829070 H15 H 0.818066210 0.322478370 1.244497710 H16 H 0.833232010 0.284706440 1.043737720 H17 H 0.630544000 0.283646920 0.839747860 H18 H 0.418508540 0.352317150 1.222117030 H19 H 0.174112120 0.456231390 1.074900440 H20 H 0.050136480 0.524845940 1.172835140 H21 H 0.003703990 0.564473720 1.354763630 H22 H 0.151167530 0.510553300 1.552267570 H23 H 0.344603380 0.416601000 1.565474430 H24 H 0.390879190 0.376734850 1.384944850 #END data_NPL2016_0K_ZEDPIH # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5272 _cell_length_b 9.8866 _cell_length_c 15.2361 _cell_angle_alpha 90.0 _cell_angle_beta 98.7177 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.220772310 0.217333560 0.539055680 O2 O 0.143134520 0.012048530 0.565599970 C1 C 0.141899030 0.149588020 0.568745610 C2 C 0.030934580 0.196526870 0.609428360 C3 C 0.007654110 0.323877970 0.632991490 C4 C 0.089772990 0.444583480 0.636347220 C5 C 0.034474550 0.567417750 0.604412520 C6 C 0.108550390 0.683995000 0.605589310 C7 C 0.238744460 0.679930110 0.640249560 C8 C 0.294324650 0.558629620 0.673163860 C9 C 0.220840020 0.441659590 0.670680330 H1 H 0.209348750 -0.014328160 0.531353040 H2 H -0.040423130 0.119350970 0.615035090 H3 H -0.085964950 0.341543780 0.652912450 H4 H -0.067104520 0.570846280 0.577947950 H5 H 0.064661590 0.777909820 0.579851510 H6 H 0.296579080 0.770839110 0.641868460 H7 H 0.395509450 0.555082650 0.700432980 H8 H 0.264726320 0.347616940 0.695641530 O3 O 0.304259810 0.932522450 0.452322870 O4 O 0.398106050 1.133440450 0.437568190 C10 C 0.381165170 0.999311210 0.419660050 C11 C 0.467175680 0.956295230 0.357049720 C12 C 0.479391540 0.832271840 0.322993290 C13 C 0.421813820 0.701235890 0.339156920 C14 C 0.394159000 0.612677600 0.266692440 C15 C 0.338642030 0.487118050 0.276234650 C16 C 0.312242040 0.446530470 0.359146610 C17 C 0.341178460 0.532548780 0.431899400 C18 C 0.394625460 0.659113570 0.422179370 H9 H 0.339287880 1.159219230 0.477643760 H10 H 0.521435380 1.038273020 0.333573970 H11 H 0.541219430 0.827870690 0.271915090 H12 H 0.416011690 0.643590430 0.202317410 H13 H 0.316759970 0.420786630 0.219327010 H14 H 0.269776620 0.348270750 0.367105790 H15 H 0.321377040 0.501125110 0.496611060 H16 H 0.414625160 0.725793820 0.478627620 #END data_NPL2016_0K_ZEDPIH01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.4194 _cell_length_b 15.4811 _cell_length_c 8.3172 _cell_angle_alpha 90.0 _cell_angle_beta 113.544 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.919821580 0.962363800 0.149868380 O2 O 0.841468440 1.097310460 0.044025350 C1 C 0.812755320 1.028354390 0.134616300 C2 C 0.634526830 1.047587270 0.198760210 C3 C 0.552451490 0.995935390 0.290065780 C4 C 0.629349420 0.913494860 0.380754700 C5 C 0.464391530 0.860427620 0.401856490 C6 C 0.522280500 0.781205000 0.486469140 C7 C 0.748034850 0.754179870 0.554961690 C8 C 0.913996970 0.806717300 0.537274390 C9 C 0.855952520 0.885329680 0.450246780 H1 H 0.942867970 1.079272210 -0.009907340 H2 H 0.547612270 1.108153700 0.150319560 H3 H 0.400679210 1.020550710 0.302359210 H4 H 0.288954110 0.881887920 0.350373300 H5 H 0.392123590 0.740927900 0.499945490 H6 H 0.794597910 0.692695620 0.622219420 H7 H 1.089974320 0.786102850 0.591032320 H8 H 0.985399050 0.924657510 0.434780010 #END data_NPL2016_0K_ZENQDX # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0318 _cell_length_b 9.1637 _cell_length_c 13.5146 _cell_angle_alpha 90.0 _cell_angle_beta 95.0034 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.118138400 0.438549210 0.249332600 O2 O 0.124653650 0.077250690 0.397958360 N1 N 0.171039030 0.524955380 0.327352370 N2 N 0.130578540 0.222995130 0.368612360 C1 C 0.201388180 0.467949680 0.415683950 C2 C 0.181369440 0.311908600 0.441324970 C3 C 0.217452860 0.267405520 0.544089310 C4 C 0.268775110 0.366138490 0.615357690 C5 C 0.348100650 0.617737330 0.671828180 C6 C 0.370791730 0.764746960 0.652324420 C7 C 0.338064100 0.815713510 0.554836270 C8 C 0.283238840 0.720362090 0.477871550 C9 C 0.259680560 0.571393190 0.496447320 C10 C 0.292784830 0.519648890 0.594863690 H1 H 0.112683280 0.335860160 0.272912590 H2 H 0.040039510 0.033044950 0.346614660 H3 H 0.200270810 0.153332650 0.561018900 H4 H 0.293497150 0.330759570 0.692026990 H5 H 0.372941670 0.576508280 0.747065840 H6 H 0.413631150 0.839663240 0.712170120 H7 H 0.355604620 0.930610810 0.538964050 H8 H 0.257833440 0.759362500 0.402378270 #END data_NPL2016_0K_ZENQDX01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0116 _cell_length_b 11.151 _cell_length_c 13.4053 _cell_angle_alpha 90.0 _cell_angle_beta 97.2923 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205276480 0.287568010 0.634385090 C2 C 0.134607650 0.178351960 0.624198900 C3 C 0.045556830 0.169758800 0.540828090 C4 C 0.028515160 0.258490240 0.472364050 C5 C 0.075570260 0.455412070 0.403164950 C6 C 0.140369710 0.558424600 0.407464810 C7 C 0.227238090 0.573397340 0.486314820 C8 C 0.248819360 0.486090350 0.559939380 C9 C 0.183976390 0.381454890 0.556620770 C10 C 0.096218600 0.366112640 0.476998190 N1 N 0.285098790 0.310801790 0.707066170 N2 N 0.156017610 0.095987510 0.692800120 O1 O 0.310157810 0.230034310 0.781058380 O2 O 0.085701030 -0.003394600 0.677819090 H1 H 0.261369210 0.158468990 0.767265000 H2 H 0.118672830 -0.058901690 0.728106590 H3 H -0.005755630 0.090006570 0.535660270 H4 H -0.038562490 0.250233630 0.410412220 H5 H 0.007877280 0.442467420 0.342462220 H6 H 0.123871950 0.626855650 0.350123800 H7 H 0.278371020 0.653737490 0.490178040 H8 H 0.315925440 0.497347370 0.621041060 #END data_NPL2016_0K_ZEPFAB # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.5523 _cell_length_b 11.0965 _cell_length_c 22.8852 _cell_angle_alpha 90.0 _cell_angle_beta 98.3685 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.254532890 0.196035690 0.505010510 C1 C 0.367987340 0.165136790 0.471932550 C2 C 0.279303400 0.246027420 0.561511580 C3 C 0.137014700 0.255959880 0.581332270 C4 C 0.117671840 0.261150880 0.638955640 C5 C 0.233081750 0.287549460 0.687859530 C6 C 0.315570580 0.391698630 0.687602420 C7 C 0.417694730 0.419056480 0.735426630 C8 C 0.439692740 0.342249980 0.784040070 C9 C 0.357717060 0.238544640 0.784896920 C10 C 0.253797080 0.212325580 0.737556080 C11 C -0.021124080 0.234319730 0.657954170 C12 C -0.093905230 0.127868940 0.640270140 C13 C -0.220330090 0.100257510 0.660579990 C14 C -0.275651320 0.178461320 0.699047600 C15 C -0.202904660 0.283646600 0.717546010 C16 C -0.075784020 0.310690650 0.697713620 C17 C 0.111093560 0.180039910 0.483141100 C18 C 0.031550600 0.233918230 0.528735190 C19 C -0.101694520 0.280095250 0.515587190 C20 C -0.202441340 0.241674190 0.463786110 C21 C -0.218635840 0.119861850 0.448148450 C22 C -0.316884980 0.084530940 0.400439420 C23 C -0.399645590 0.170392040 0.367044090 C24 C -0.384512450 0.291919100 0.382010820 C25 C -0.287803170 0.327143670 0.430277120 C26 C -0.154158380 0.375608910 0.552287340 C27 C -0.071809690 0.477711590 0.569050150 C28 C -0.123148700 0.569081560 0.601605920 C29 C -0.257562680 0.559696860 0.618128840 C30 C -0.340519020 0.458855990 0.601438200 C31 C -0.289724210 0.367983300 0.568375400 O1 O 0.396667630 0.268974750 0.586692510 O2 O 0.069817730 0.136780250 0.435165410 H1 H 0.319756610 0.127908950 0.429789980 H2 H 0.438431000 0.098996280 0.496212360 H3 H 0.429660810 0.245254150 0.464886640 H4 H 0.299183830 0.450799780 0.649638490 H5 H 0.480660040 0.500118310 0.734626060 H6 H 0.519931770 0.363294950 0.821179340 H7 H 0.374135460 0.178542740 0.822641260 H8 H 0.188373040 0.132840250 0.738621440 H9 H -0.050550760 0.067037480 0.610537190 H10 H -0.275271590 0.017332680 0.646676250 H11 H -0.374415380 0.157066110 0.714770170 H12 H -0.245121500 0.344762290 0.747533590 H13 H -0.018889920 0.392157550 0.712300180 H14 H -0.154603070 0.053106000 0.474037870 H15 H -0.328536240 -0.010135070 0.389153020 H16 H -0.475859130 0.142738720 0.329659160 H17 H -0.448367150 0.359192920 0.356150090 H18 H -0.276800060 0.421517290 0.442079870 H19 H 0.032218780 0.485294320 0.555926290 H20 H -0.058591050 0.647962580 0.613858130 H21 H -0.297415320 0.630825060 0.643682100 H22 H -0.444883760 0.450700140 0.614293410 H23 H -0.354080720 0.289448410 0.555564920 #END data_NPL2016_0K_ZEPFAB01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.4677 _cell_length_b 9.3491 _cell_length_c 12.127 _cell_angle_alpha 90.0 _cell_angle_beta 113.1211 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.840733580 0.070599650 0.650969860 C1 C 0.762380820 -0.054332780 0.602261820 C2 C 0.973144600 0.065044530 0.702269210 C3 C 1.016424320 0.216849780 0.731530280 C4 C 1.133357070 0.263918570 0.743244310 C5 C 1.244918510 0.168900940 0.778311220 C6 C 1.270299450 0.069372590 0.871221480 C7 C 1.378112880 -0.015689550 0.907007500 C8 C 1.461882990 -0.003875900 0.849739470 C9 C 1.437766610 0.094573740 0.757072990 C10 C 1.330916950 0.181195340 0.722459470 C11 C 1.156260400 0.415423130 0.721580340 C12 C 1.073006800 0.487847800 0.620018160 C13 C 1.096231100 0.628644920 0.598227170 C14 C 1.203013320 0.699725720 0.677814250 C15 C 1.286721510 0.628536870 0.778619310 C16 C 1.264098000 0.487211330 0.799887360 C17 C 0.790809310 0.207264200 0.649817470 C18 C 0.902611670 0.301469070 0.714728600 C19 C 0.893589850 0.426693900 0.768161300 C20 C 0.773356070 0.507116360 0.733827690 C21 C 0.702548380 0.543260460 0.613985430 C22 C 0.593860230 0.626312520 0.583014170 C23 C 0.553734640 0.673675240 0.671295010 C24 C 0.623759430 0.638855860 0.790991590 C25 C 0.733674570 0.557879660 0.822203460 C26 C 1.003614410 0.491017350 0.866708800 C27 C 1.080440530 0.408163670 0.964547990 C28 C 1.180610640 0.469945820 1.058866370 C29 C 1.205698990 0.615648350 1.056950100 C30 C 1.129134690 0.699152470 0.960708560 C31 C 1.028109210 0.637663160 0.866892660 O1 O 1.032390090 -0.044679820 0.711512440 O2 O 0.678287320 0.232785410 0.608228640 H1 H 0.808433680 -0.147150710 0.655945000 H2 H 0.750466380 -0.073273380 0.509479500 H3 H 0.669818860 -0.035508940 0.604853930 H4 H 1.205329880 0.060176740 0.915711930 H5 H 1.396627470 -0.091684590 0.979401460 H6 H 1.545744290 -0.070742120 0.877409860 H7 H 1.502439230 0.104051450 0.712025350 H8 H 1.312681420 0.258381470 0.651023190 H9 H 0.990524270 0.432372520 0.557912640 H10 H 1.031384290 0.682838800 0.518816020 H11 H 1.220904810 0.809743130 0.660974720 H12 H 1.369652210 0.683189610 0.841127520 H13 H 1.328871910 0.432237670 0.878624760 H14 H 0.733538220 0.505732700 0.545508890 H15 H 0.540104470 0.653642320 0.489868480 H16 H 0.468570490 0.737860450 0.647021340 H17 H 0.593046480 0.675525570 0.860050430 H18 H 0.789185570 0.532479000 0.915378370 H19 H 1.060582630 0.295172380 0.966174430 H20 H 1.238787170 0.404597530 1.134227630 H21 H 1.284093620 0.663738450 1.130384700 H22 H 1.148076100 0.812440270 0.958558290 H23 H 0.968595810 0.702595070 0.792086020 #END data_NPL2016_0K_ZEXREZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 13.8217 _cell_length_b 5.4302 _cell_length_c 16.924 _cell_angle_alpha 90.0 _cell_angle_beta 93.3797 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765121760 0.660332040 0.025537980 C2 C 0.866433100 0.548129990 0.029912510 C3 C 0.866576570 0.341417170 0.092807410 C4 C 0.764971470 0.342069410 0.120521720 C5 C 0.726170630 0.181882150 0.174140910 C6 C 0.629579070 0.207886590 0.192201540 C7 C 0.572783640 0.392833340 0.155946610 C8 C 0.610919540 0.551597160 0.101182730 C9 C 0.708021440 0.526947510 0.082348130 C10 C 0.734796910 0.840193190 -0.025473470 C11 C 0.633422390 0.952202560 -0.030045190 C12 C 0.633736920 1.160247110 -0.092475490 C13 C 0.735218110 1.158582240 -0.120391700 C14 C 0.774038860 1.318223150 -0.174161580 C15 C 0.870497430 1.291200010 -0.192469600 C16 C 0.927111040 1.105699050 -0.156338730 C17 C 0.888935550 0.947417550 -0.101454530 C18 C 0.791969070 0.973141630 -0.082339200 H1 H 0.921184740 0.687841800 0.045698510 H2 H 0.883653770 0.474417380 -0.027693870 H3 H 0.919786110 0.376416080 0.141972960 H4 H 0.884762470 0.162434750 0.068010360 H5 H 0.770799330 0.038297410 0.202048950 H6 H 0.598597910 0.084309080 0.234198790 H7 H 0.497719240 0.412815410 0.170132350 H8 H 0.564580120 0.690844040 0.073722090 H9 H 0.578871300 0.812558660 -0.046463520 H10 H 0.615674040 1.024509010 0.027604150 H11 H 0.580265210 1.127421180 -0.141613220 H12 H 0.616165260 1.338980440 -0.067175990 H13 H 0.729521530 1.462154350 -0.201993370 H14 H 0.901502450 1.414326990 -0.234587200 H15 H 1.002060780 1.084812470 -0.170741420 H16 H 0.935135730 0.807575450 -0.074183480 #END data_NPL2016_0K_ZEXREZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 43.6696 _cell_length_b 8.1323 _cell_length_c 7.274 _cell_angle_alpha 90.0 _cell_angle_beta 99.219 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015486890 1.012458890 0.009884940 C2 C 0.030935000 1.181041970 0.018535150 C3 C 0.066329210 1.150439860 0.044799750 C4 C 0.069456940 0.965940710 0.045078160 C5 C 0.096677200 0.875262980 0.061977100 C6 C 0.095176130 0.704002840 0.059969360 C7 C 0.066447680 0.625561900 0.041149150 C8 C 0.039067520 0.715942010 0.024090790 C9 C 0.040261920 0.888467570 0.025715260 C10 C -0.015498660 0.987307510 -0.009059090 C11 C -0.030979920 0.818736050 -0.018325300 C12 C -0.066339630 0.849684320 -0.041041550 C13 C -0.069462040 1.034156400 -0.044678990 C14 C -0.096690880 1.124919250 -0.063829250 C15 C -0.095193300 1.296161600 -0.064721140 C16 C -0.066459770 1.374467100 -0.046605470 C17 C -0.039073750 1.283983490 -0.027492550 C18 C -0.040261830 1.111455730 -0.026202680 H1 H 0.024677950 1.253698200 0.133368960 H2 H 0.023074180 1.250280570 -0.109196800 H3 H 0.076875220 1.205944450 -0.066941370 H4 H 0.078203790 1.203030950 0.175457330 H5 H 0.118943200 0.937182850 0.076689420 H6 H 0.116289230 0.631914970 0.073042640 H7 H 0.065341210 0.492385500 0.039676940 H8 H 0.017272820 0.651113070 0.009716140 H9 H -0.025077550 0.747575420 -0.135275290 H10 H -0.022816320 0.747927720 0.107779760 H11 H -0.076419620 0.796564150 0.073868230 H12 H -0.078667740 0.794806670 -0.169161890 H13 H -0.118958640 1.063066660 -0.078026310 H14 H -0.116312920 1.368330370 -0.079569890 H15 H -0.065353060 1.507632870 -0.047476480 H16 H -0.017286990 1.348771210 -0.014139330 C19 C 0.234825380 0.766204560 0.471211930 C20 C 0.221555580 0.846308990 0.285994760 C21 C 0.186078140 0.858679310 0.280713880 C22 C 0.180588560 0.780599000 0.460417410 C23 C 0.152303560 0.755201750 0.519689960 C24 C 0.151602380 0.680327580 0.691396130 C25 C 0.179217660 0.631437590 0.801518990 C26 C 0.207637010 0.655296100 0.741972330 C27 C 0.208645150 0.729857500 0.568961350 C28 C 0.265291060 0.734485160 0.528333880 C29 C 0.278621850 0.655267150 0.714026060 C30 C 0.314069010 0.642099400 0.718368870 C31 C 0.319524260 0.720502800 0.538821110 C32 C 0.347793720 0.745763690 0.479297770 C33 C 0.348465240 0.820719460 0.307609530 C34 C 0.320835590 0.869760170 0.197763330 C35 C 0.292431470 0.845877250 0.257497980 C36 C 0.291448810 0.771147960 0.430465570 H17 H 0.227045800 0.772916550 0.169589050 H18 H 0.231787810 0.967735880 0.273994800 H19 H 0.178154960 0.986500530 0.271979700 H20 H 0.173202050 0.794897460 0.160146970 H21 H 0.130919720 0.793855440 0.433373190 H22 H 0.129642670 0.660126660 0.739257280 H23 H 0.178616910 0.573590590 0.935166560 H24 H 0.228509690 0.615368630 0.830497070 H25 H 0.273262160 0.729749250 0.829949020 H26 H 0.268337310 0.534197360 0.727433030 H27 H 0.321857960 0.514032160 0.726214710 H28 H 0.327083390 0.705071750 0.839076890 H29 H 0.369185760 0.707013140 0.565450620 H30 H 0.370410510 0.840881610 0.259562240 H31 H 0.321408740 0.927739170 0.064158260 H32 H 0.271556740 0.885956320 0.169135070 #END data_NPL2016_0K_ZILHOR # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 9.1604 _cell_length_b 13.9501 _cell_length_c 14.2743 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.639448940 0.080853110 0.668428720 N1 N 0.840576220 0.126400100 0.752819260 C1 C 1.004870130 0.016300220 0.620353880 C2 C 0.862545190 0.001477750 0.634389580 C3 C 0.780286170 -0.081640420 0.593312830 C4 C 0.768695770 0.072088460 0.686673620 C5 C 0.779327080 0.198945560 0.809331790 C6 C 0.665469120 0.257553930 0.777924950 C7 C 0.613964160 0.330582280 0.835420190 C8 C 0.675182780 0.347130550 0.923272360 C9 C 0.789439490 0.289247580 0.953931620 C10 C 0.841070100 0.215464620 0.897509070 H1 H 0.939587070 0.102699960 0.773070720 H2 H 1.069836420 -0.033733470 0.579869590 H3 H 1.060593410 0.079695630 0.645790810 H4 H 0.699603990 -0.055486320 0.543090940 H5 H 0.854127100 -0.131164960 0.557945760 H6 H 0.719907840 -0.120461510 0.647394960 H7 H 0.616840970 0.244328760 0.710312250 H8 H 0.525162750 0.375309330 0.810777000 H9 H 0.634355780 0.404400590 0.967319140 H10 H 0.838373320 0.301122740 1.022076070 H11 H 0.929440200 0.170009170 0.921847010 #END data_NPL2016_0K_ZILHOR02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.4019 _cell_length_b 9.0441 _cell_length_c 9.7355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.273842250 0.267219630 0.052416940 N1 N 0.176616630 0.268127380 0.263747800 C1 C 0.375401050 0.482626100 0.326955030 C2 C 0.390825100 0.370921430 0.238922400 C3 C 0.276308270 0.296468970 0.174456350 C4 C 0.518972260 0.318708580 0.187146670 C5 C 0.056710280 0.204668370 0.229835670 C6 C -0.004730900 0.235014540 0.105232910 C7 C -0.125399460 0.174953080 0.079483170 C8 C -0.186747170 0.086802330 0.176843690 C9 C -0.125793930 0.057996500 0.301332160 C10 C -0.004552230 0.116133820 0.327681780 H1 H 0.457056700 0.544935490 0.364950750 H2 H 0.280896480 0.520581470 0.357924440 H3 H 0.196611520 0.277091540 0.364716510 H4 H 0.597036030 0.386629860 0.227280280 H5 H 0.520155970 0.322178300 0.075015480 H6 H 0.535903060 0.203583900 0.216811070 H7 H 0.043157650 0.302317630 0.029295260 H8 H -0.172127830 0.198230880 -0.017641870 H9 H -0.280959870 0.041007630 0.155891810 H10 H -0.172239660 -0.010411540 0.378081360 H11 H 0.043409020 0.092566350 0.424215630 #END data_NPL2016_0K_ZIWVIK # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.8519 _cell_length_b 15.7755 _cell_length_c 5.8312 _cell_angle_alpha 90.0 _cell_angle_beta 92.0373 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.240826750 0.120830020 0.044558280 O2 O 0.758690870 -0.121118090 -0.046541740 C1 C 0.336597570 -0.016579470 -0.086538130 C2 C 0.179917910 -0.052571100 -0.210690880 C3 C 0.216651010 -0.050829370 -0.472174700 C4 C 0.362561930 -0.117399910 -0.493178210 C5 C 0.390124600 -0.150409330 -0.241881900 C6 C 0.533303190 0.076995760 0.102649470 C7 C 0.204764190 -0.148257580 -0.159405100 C8 C 0.368178490 0.061432840 0.018393580 C9 C 0.208575230 0.172204470 -0.153427110 C10 C 0.662840700 0.016240830 0.084801890 C11 C 0.819671900 0.052448200 0.207849620 C12 C 0.783702290 0.051630070 0.469597520 C13 C 0.637255970 0.117914660 0.489826620 C14 C 0.609603070 0.150523430 0.238232700 C15 C 0.466305780 -0.077222090 -0.105069630 C16 C 0.794714200 0.148089000 0.154964910 C17 C 0.631341690 -0.061734800 -0.020342790 C18 C 0.791529550 -0.172196330 0.151858400 H1 H 0.059250120 -0.024158990 -0.165793610 H2 H 0.103022110 -0.069660260 -0.573223740 H3 H 0.253944150 0.012172910 -0.528867250 H4 H 0.479123080 -0.090128830 -0.557662350 H5 H 0.323388430 -0.169363620 -0.607208260 H6 H 0.459077860 -0.210100970 -0.227682280 H7 H 0.195121210 -0.163433680 0.022267890 H8 H 0.117989240 -0.188642520 -0.261539090 H9 H 0.112027250 0.218310010 -0.108005800 H10 H 0.160726130 0.134317260 -0.299444680 H11 H 0.324264900 0.205543100 -0.202356430 H12 H 0.940283220 0.023952840 0.163060140 H13 H 0.897503980 0.071094750 0.569338720 H14 H 0.747284330 -0.011243110 0.528362720 H15 H 0.520856690 0.090483730 0.554333380 H16 H 0.675900380 0.170075040 0.603505900 H17 H 0.540232280 0.210070110 0.223178260 H18 H 0.803753250 0.162815230 -0.027058820 H19 H 0.881871440 0.188671970 0.255902120 H20 H 0.888380500 -0.218177680 0.106675020 H21 H 0.839235670 -0.134046980 0.297449260 H22 H 0.676138710 -0.205681700 0.201292080 #END data_NPL2016_0K_ZIWVIK01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 5.895 _cell_length_b 8.6129 _cell_length_c 14.6402 _cell_angle_alpha 85.5929 _cell_angle_beta 88.8272 _cell_angle_gamma 77.2324 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066561690 0.362220600 0.061883980 C2 C 0.356910620 0.144463330 0.120074100 C3 C -0.063244730 0.359537560 -0.016098990 C4 C 0.127706790 0.505189430 0.077304310 C5 C 0.242118620 0.558016110 0.157811180 C6 C 0.042007900 0.668081870 0.209549080 C7 C -0.025828670 0.819709990 0.141734600 C8 C -0.137954660 0.223746140 -0.058207980 C9 C 0.361685470 0.683829970 0.107975810 C10 C -0.065759650 0.637655930 -0.062418000 C11 C -0.360491910 0.854244650 -0.117789780 C12 C 0.061931670 0.640823830 0.016024690 C13 C -0.128592740 0.495027380 -0.077474120 C14 C -0.240669020 0.441857340 -0.158508270 C15 C -0.038641000 0.331879850 -0.209425540 C16 C 0.027995240 0.180355160 -0.141395550 C17 C 0.137812250 0.776506580 0.057876010 C18 C -0.360749570 0.315955390 -0.109239120 O1 O 0.120494630 0.229481530 0.123347760 O2 O -0.123302160 0.771400280 -0.123015940 H1 H 0.378776610 0.049869300 0.175175230 H2 H 0.476845270 0.222088770 0.130530900 H3 H 0.397363880 0.091621030 0.054264480 H4 H 0.349577540 0.463565220 0.201652710 H5 H 0.105615650 0.697244130 0.274271800 H6 H -0.102227670 0.609869440 0.224951230 H7 H 0.008763690 0.924860900 0.171264460 H8 H -0.208821040 0.846012240 0.122369360 H9 H -0.152956630 0.122904400 -0.010755910 H10 H 0.499730360 0.632028820 0.061326900 H11 H 0.428744980 0.755475670 0.155025230 H12 H -0.386102780 0.950680530 -0.171875170 H13 H -0.479012010 0.775745930 -0.128481520 H14 H -0.399211320 0.904423270 -0.051171690 H15 H -0.347120280 0.536181830 -0.202745010 H16 H -0.100184100 0.302425530 -0.274456460 H17 H 0.105598870 0.390368080 -0.224142860 H18 H -0.005512940 0.075067970 -0.171122740 H19 H 0.210467460 0.154302040 -0.121311010 H20 H 0.151791520 0.877422890 0.010316910 H21 H -0.500129570 0.366781580 -0.062872800 H22 H -0.425880300 0.243889700 -0.156598550 C19 C 0.159448590 0.943910570 0.429160410 C20 C 0.546296080 0.848874960 0.379951480 C21 C 0.029276690 1.100239250 0.425036870 C22 C 0.127278050 0.844141620 0.505676250 C23 C 0.239427800 0.672219300 0.535933650 C24 C 0.404514690 0.678000600 0.617136020 C25 C 0.231746460 0.742311570 0.694891480 C26 C 0.010698510 1.235703970 0.351360320 C27 C 0.033882520 0.621386280 0.588726390 C28 C -0.157629620 1.057412820 0.571795970 C29 C -0.545238870 1.146353900 0.622169260 C30 C -0.028798480 0.900772270 0.575632830 C31 C -0.127372280 1.156598600 0.494810080 C32 C -0.241238820 1.328092520 0.464427350 C33 C -0.405570140 1.320995500 0.383183560 C34 C -0.232118700 1.257052990 0.305560720 C35 C -0.011454750 0.765133040 0.649153770 C36 C -0.036373310 1.379864230 0.411542340 O3 O 0.305439260 0.893784110 0.357161170 O4 O -0.303564450 1.108141340 0.643707180 H23 H 0.640685360 0.828870830 0.315596780 H24 H 0.586788690 0.739409360 0.425262400 H25 H 0.601129660 0.944527140 0.412890980 H26 H 0.318708530 0.598175650 0.481775930 H27 H 0.506583120 0.558430200 0.637000880 H28 H 0.525608540 0.754665410 0.599042900 H29 H 0.258702090 0.853960670 0.718373210 H30 H 0.247064230 0.655399580 0.754121480 H31 H 0.155798250 1.224888690 0.303430810 H32 H -0.112633380 0.621102040 0.544423620 H33 H 0.085138590 0.506057470 0.628046690 H34 H -0.638260360 1.167785910 0.686696280 H35 H -0.591809870 1.253346880 0.575100470 H36 H -0.595790120 1.046748320 0.591690280 H37 H -0.321774550 1.401517850 0.518652880 H38 H -0.508713360 1.440158630 0.363134480 H39 H -0.525718570 1.243663500 0.401363680 H40 H -0.257687230 1.144921680 0.282271540 H41 H -0.248156320 1.343724460 0.246196160 H42 H -0.156454870 0.776208590 0.697139990 H43 H 0.109294070 1.381304180 0.456038720 H44 H -0.088648060 1.494926870 0.372023440 #END data_NPL2016_0K_ZOWSUZ # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.2896 _cell_length_b 11.9752 _cell_length_c 13.0846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.892764480 0.204953230 0.451355050 C2 C 0.909706810 0.279613200 0.533492540 C3 C 0.915932320 0.240831620 0.633102450 C4 C 0.905319140 0.126509370 0.650664780 C5 C 0.887214460 0.050896230 0.570580620 C6 C 0.880089600 0.089990840 0.471054400 C7 C 0.946679110 0.206426200 0.261905140 C8 C 1.061409660 0.117810880 0.254283560 C9 C 1.117324700 0.070566090 0.156086970 C10 C 1.049068300 0.129037300 0.059750570 C11 C 1.007288500 0.252621170 0.077400400 C12 C 0.877757340 0.267108260 0.168340930 N1 N 0.878154690 0.248644140 0.352524180 N2 N 0.913600150 0.084753200 0.756172330 O1 O 0.895498080 -0.015872460 0.769423340 O2 O 0.937063960 0.153266290 0.824468320 O3 O 1.209716320 -0.014156610 0.150944120 H1 H 0.832853950 0.328185640 0.349376420 H2 H 0.919922990 0.368436910 0.518531080 H3 H 0.930478630 0.297068640 0.697165390 H4 H 0.876821320 -0.037222680 0.587391020 H5 H 0.862204730 0.031927600 0.408672350 H6 H 1.114173730 0.075251670 0.320959770 H7 H 0.924315920 0.085258370 0.035185380 H8 H 1.151310850 0.116223840 -0.000010750 H9 H 1.135189020 0.297334240 0.093139980 H10 H 0.947027020 0.290192440 0.009110540 H11 H 0.860139990 0.355890670 0.186201080 H12 H 0.740772280 0.235062090 0.149611440 #END data_NPL2016_0K_ZOWSUZ01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7057 _cell_length_b 13.0683 _cell_length_c 13.3251 _cell_angle_alpha 90.0 _cell_angle_beta 104.3344 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245610750 0.079687120 0.462827010 C2 C 0.272497010 0.010232400 0.545925320 C3 C 0.357959130 0.041179820 0.646476780 C4 C 0.417633560 0.142859700 0.665099060 C5 C 0.394636110 0.212716570 0.584479740 C6 C 0.308779130 0.181609270 0.483542910 C7 C 0.070006560 0.088139830 0.270911240 C8 C 0.021278980 0.188707220 0.256495430 C9 C -0.067895750 0.232845330 0.154136640 C10 C -0.104169430 0.160452720 0.061654430 C11 C -0.153401020 0.052651550 0.092880110 C12 C 0.022338800 0.013995890 0.180834770 N1 N 0.159724080 0.041253110 0.364072600 N2 N 0.507285720 0.176556680 0.771791290 O1 O 0.559304660 0.266353030 0.785422160 O2 O 0.524998770 0.112681210 0.840791170 O3 O -0.110521080 0.323543230 0.143562970 H1 H 0.153652420 -0.035854160 0.361065410 H2 H 0.223769040 -0.068594910 0.530692710 H3 H 0.378315710 -0.011401040 0.710794560 H4 H 0.445312160 0.290711430 0.601546560 H5 H 0.298104930 0.235685490 0.421436990 H6 H 0.041762910 0.242482960 0.319621050 H7 H -0.226337030 0.192637090 0.000026530 H8 H 0.036431430 0.159077940 0.033529980 H9 H -0.295967700 0.053881200 0.118836730 H10 H -0.177155850 0.000270160 0.027049720 H11 H -0.016478130 -0.060778540 0.208068040 H12 H 0.161653150 0.002685610 0.152954870 #END data_NPL2016_0K_ZZZBLP02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0474 _cell_length_b 3.9907 _cell_length_c 15.0485 _cell_angle_alpha 90.0 _cell_angle_beta 106.3968 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.383429500 0.296160740 0.374056150 Cl2 Cl 0.131784900 0.820392940 0.231954210 C1 C 0.130886490 0.931358030 0.344712530 C2 C 0.071541740 1.098303380 0.356164170 C3 C 0.069004780 1.191794740 0.446303290 C4 C 0.125633480 1.116037810 0.522132430 C5 C 0.368235760 0.610601600 0.659096560 C6 C 0.428043070 0.443757360 0.649002810 C7 C 0.432249220 0.346789930 0.559797510 C8 C 0.376128930 0.420459360 0.483205580 C9 C 0.253564480 0.674123370 0.412262120 C10 C 0.246996810 0.861591910 0.589001170 C11 C 0.192017240 0.844648380 0.421433520 C12 C 0.188414860 0.941759210 0.512440150 C13 C 0.311927350 0.594840580 0.489141020 C14 C 0.308734320 0.691098790 0.580371580 H1 H 0.026433060 1.159240760 0.296386460 H2 H 0.021351620 1.324194560 0.453774470 H3 H 0.123881820 1.186963350 0.590996820 H4 H 0.364923100 0.684785880 0.727079610 H5 H 0.473183300 0.382866290 0.708908810 H6 H 0.479854350 0.214579880 0.552374390 H7 H 0.256067580 0.601918700 0.344122730 H8 H 0.244458660 0.934210640 0.657492740 #END data_NPL2016_0K_ZZZBLP03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.2476 _cell_length_b 4.0896 _cell_length_c 17.6971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.604157600 0.863893270 0.499364170 Cl2 Cl 0.535882940 0.301520280 0.248259460 C1 C 0.493311560 0.981537930 0.503503820 C2 C 0.465467150 1.160034100 0.564065210 C3 C 0.376309260 1.258867280 0.569080200 C4 C 0.317905240 1.177082320 0.513802420 C5 C 0.252042200 0.634746850 0.271629710 C6 C 0.278838740 0.456308110 0.210709240 C7 C 0.367513620 0.353556190 0.203951620 C8 C 0.426773570 0.433278710 0.258712570 C9 C 0.461727780 0.705535420 0.381001650 C10 C 0.286536460 0.904148970 0.392604230 C11 C 0.435342680 0.887908210 0.443666680 C12 C 0.345083370 0.990765210 0.449857600 C13 C 0.402816480 0.619833530 0.323974600 C14 C 0.312439930 0.721800160 0.329761860 H1 H 0.511361490 1.225857200 0.608119900 H2 H 0.355486980 1.400436620 0.617602860 H3 H 0.249887160 1.252314160 0.517554930 H4 H 0.184434070 0.713354770 0.276888710 H5 H 0.232840530 0.390458450 0.166614820 H6 H 0.388241800 0.212154610 0.155477140 H7 H 0.529258970 0.629046550 0.376554580 H8 H 0.218649840 0.981102280 0.397098530 #END data_NPL2016_0K_ZZZIYE03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.7197 _cell_length_b 9.4747 _cell_length_c 15.531 _cell_angle_alpha 90.0 _cell_angle_beta 102.157 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.249024780 1.049119920 0.608375320 O2 O 0.191710920 0.889678550 0.460217770 C1 C 0.165369750 1.062234700 0.564639390 C2 C 0.091450950 1.161663500 0.587671350 C3 C 0.120866720 1.243373520 0.663710020 C4 C 0.055500250 1.338391530 0.689077340 C5 C -0.040485240 1.351718000 0.637665230 C6 C -0.070327100 1.270979700 0.562040990 C7 C -0.005503640 1.174165630 0.535060510 C8 C 0.132877110 0.971839350 0.480617970 C9 C 0.029963840 0.990721880 0.428680680 C10 C 0.000655040 0.908928970 0.352662570 C11 C -0.094451620 0.921191200 0.301004600 C12 C -0.160966520 1.016517400 0.325798970 C13 C -0.132459160 1.098156600 0.401201930 C14 C -0.036640560 1.087587890 0.454505150 H1 H 0.196059260 1.229557950 0.701624390 H2 H 0.078610780 1.401449130 0.748016190 H3 H -0.092609110 1.425536250 0.656528300 H4 H -0.145339620 1.284458550 0.524025830 H5 H 0.054730270 0.836332970 0.335936920 H6 H -0.116842410 0.857645870 0.242186280 H7 H -0.235676330 1.027498320 0.286162350 H8 H -0.186218600 1.170771400 0.418122200 O3 O 0.237220290 1.203092880 0.394576210 O4 O 0.296735490 1.365419450 0.541198620 C15 C 0.321293940 1.190492790 0.437536670 C16 C 0.394595020 1.090147810 0.414390720 C17 C 0.363954980 1.006881630 0.339195730 C18 C 0.428643060 0.910897050 0.313741440 C19 C 0.525153130 0.898183720 0.364207850 C20 C 0.556192950 0.980477900 0.438985330 C21 C 0.492078360 1.078306900 0.466037010 C22 C 0.355043530 1.282554300 0.520656340 C23 C 0.458479090 1.264350200 0.571596320 C24 C 0.488942190 1.347737060 0.646762140 C25 C 0.584592930 1.336217220 0.697459080 C26 C 0.650493400 1.240030740 0.672557640 C27 C 0.620840420 1.156804180 0.598000270 C28 C 0.524448130 1.166589860 0.545677620 H9 H 0.288390990 1.020278130 0.302017520 H10 H 0.404615650 0.846615430 0.255464430 H11 H 0.576751590 0.823616790 0.345259830 H12 H 0.631574370 0.967412910 0.476280640 H13 H 0.435315750 1.420964080 0.663602320 H14 H 0.607878730 1.400998350 0.755618250 H15 H 0.725616860 1.229624350 0.711449950 H16 H 0.674151230 1.083570240 0.580956040 #END data_NPL2016_0K_ZZZIYE06 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,+y,1/2+z 3 -x,-y,-z 4 1/2-x,-y,1/2-z _cell_length_a 31.9216 _cell_length_b 8.091 _cell_length_c 7.6071 _cell_angle_alpha 90.0284 _cell_angle_beta 89.9711 _cell_angle_gamma 89.9291 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.038483920 0.944058250 0.827356100 O2 O -0.038450700 0.944164220 0.671915510 C1 C 0.021838680 0.813430620 0.793819960 C2 C 0.041323220 0.651292260 0.833306780 C3 C 0.080791740 0.651259750 0.913051200 C4 C 0.100782440 0.504086260 0.953550090 C5 C 0.081000980 0.355137510 0.913692270 C6 C 0.041800160 0.354009580 0.834489830 C7 C 0.020966910 0.501338420 0.792287970 C8 C -0.021788570 0.813496480 0.705673550 C9 C -0.041219670 0.651348310 0.666531100 C10 C -0.080689730 0.651549660 0.586783330 C11 C -0.100672610 0.504458280 0.546514680 C12 C -0.080878280 0.355435620 0.586614580 C13 C -0.041676650 0.354135680 0.665819390 C14 C -0.020848150 0.501376360 0.707801220 H1 H 0.094979480 0.769734010 0.941630120 H2 H 0.131347080 0.504687780 1.015304020 H3 H 0.096182750 0.238815100 0.944451650 H4 H 0.027538140 0.235976040 0.805760530 H5 H -0.094876120 0.770095210 0.558034980 H6 H -0.131237450 0.505172430 0.484759270 H7 H -0.096053010 0.239173280 0.556039320 H8 H -0.027408200 0.236045130 0.694733910 O3 O 0.288284260 0.444181250 0.422845800 O4 O 0.211312610 0.443778800 0.578400620 C15 C 0.271688540 0.313457530 0.456315550 C16 C 0.291237650 0.151401400 0.416707440 C17 C 0.330717740 0.151772670 0.336886940 C18 C 0.350794570 0.004761460 0.296212810 C19 C 0.331088470 -0.144355430 0.335969430 C20 C 0.291877210 -0.145840680 0.415245870 C21 C 0.270955280 0.001312810 0.457632430 C22 C 0.228045930 0.313231490 0.544527040 C23 C 0.208686730 0.150937980 0.583595540 C24 C 0.169207250 0.150879480 0.663413440 C25 C 0.149286250 0.003657100 0.703629830 C26 C 0.169154840 -0.145241150 0.663406580 C27 C 0.208366120 -0.146289590 0.584124380 C28 C 0.229131320 0.001083730 0.542198130 H9 H 0.344836720 0.270378940 0.308405200 H10 H 0.381367530 0.005602490 0.234399590 H11 H 0.346340680 -0.260546040 0.305063640 H12 H 0.277679090 -0.264001450 0.443883010 H13 H 0.154960840 0.269332110 0.692263100 H14 H 0.118712760 0.004176300 0.765441830 H15 H 0.154029990 -0.261600350 0.693944330 H16 H 0.222696470 -0.264284550 0.555108620 #END data_NPL2016_0K_ZZZKPE01 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,1/2-y,1/2+z _cell_length_a 8.0161 _cell_length_b 19.4973 _cell_length_c 8.2239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.090807000 0.437326690 0.308705350 O2 O 0.197669730 0.493601540 0.606088730 C1 C 0.162447820 0.397103670 0.435331970 C2 C 0.289566080 0.439122390 0.530853700 C3 C 0.382568250 0.395467490 0.655864330 C4 C 0.466128310 0.333293260 0.575896900 C5 C 0.338082580 0.290707050 0.481020490 C6 C 0.244813720 0.334870920 0.356490960 H1 H 0.007615030 0.466194110 0.357801840 H2 H 0.274963560 0.518745230 0.672811220 H3 H 0.065735110 0.379998800 0.521084780 H4 H 0.378403580 0.460457970 0.442360660 H5 H 0.475147080 0.427178140 0.718940970 H6 H 0.292654110 0.378388420 0.747789370 H7 H 0.527860200 0.301809020 0.668047340 H8 H 0.563778970 0.350943930 0.492384640 H9 H 0.248201130 0.268458120 0.566671430 H10 H 0.399284980 0.247711020 0.419930510 H11 H 0.331460670 0.353503190 0.263325370 H12 H 0.149084650 0.305224940 0.293195620 #END data_NPL2016_0K_ZZZKPE07 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.3723 _cell_length_b 10.0792 _cell_length_c 7.246 _cell_angle_alpha 90.0 _cell_angle_beta 95.765 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.254002350 0.628267090 0.233697590 O2 O 0.291331910 0.890060140 0.140408030 C1 C 0.326387460 0.679948600 0.265640430 C2 C 0.324242910 0.828242820 0.306844360 C3 C 0.400586310 0.884085530 0.363926360 C4 C 0.439172930 0.808736630 0.529618830 C5 C 0.441872580 0.659672900 0.488330480 C6 C 0.365458810 0.604145770 0.429073030 H1 H 0.355942430 0.666495270 0.142330790 H2 H 0.289036900 0.841363910 0.419411540 H3 H 0.432383710 0.876454300 0.244238570 H4 H 0.396407000 0.989965050 0.395356090 H5 H 0.409569630 0.824582870 0.651920880 H6 H 0.494373170 0.847922440 0.564101070 H7 H 0.477411170 0.642943300 0.377613780 H8 H 0.466618010 0.605843820 0.609887960 H9 H 0.331406860 0.610408170 0.544650580 H10 H 0.367918350 0.499312290 0.391758220 H11 H 0.237183500 0.645181320 0.105996780 H12 H 0.273781360 0.975247910 0.175888560 #END data_NPL2016_0K_ZZZMGS02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 6.4012 _cell_length_b 16.6662 _cell_length_c 13.2052 _cell_angle_alpha 90.0 _cell_angle_beta 103.3127 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.266532240 0.980376220 0.150271780 O2 O 0.888694890 1.190841930 0.284793070 O3 O -0.019553550 1.025014610 0.194003150 O4 O 0.954575670 1.196360470 0.452650010 O5 O 0.170082290 1.054022430 0.574622620 O6 O 0.463822170 1.116989220 0.647397210 N1 N 0.536450410 1.121893240 0.179185300 N2 N 0.338401640 1.087996120 0.572260720 N3 N 0.840493910 1.177778220 0.368760890 N4 N 0.174464450 1.021437700 0.202883900 C1 C 0.310654490 1.067833370 0.288505130 C2 C 0.583595760 1.130930120 0.463856230 C3 C 0.634019230 1.138945000 0.367686200 C4 C 0.393451160 1.094656620 0.470711310 C5 C 0.256270750 1.062151950 0.383078150 C6 C 0.494633630 1.110418850 0.273486580 C7 C 0.462029630 1.116020120 -0.008132800 C8 C 0.052163520 1.176990840 -0.025353810 C9 C 0.121552880 1.160396550 -0.116031310 C10 C 0.184231380 1.164163080 0.072578310 C11 C 0.328980010 1.129999000 -0.105445420 C12 C 0.389478700 1.132592910 0.081407520 C13 C -0.020866420 1.176632170 -0.221847260 H1 H 0.681055310 1.147755200 0.181349880 H2 H 0.692563310 1.153818530 0.532632110 H3 H 0.111787860 1.031089600 0.389590450 H4 H 0.620910080 1.090927310 -0.001004840 H5 H -0.107523190 1.201042250 -0.031124660 H6 H 0.127613110 1.179521000 0.141316600 H7 H 0.386853280 1.116369910 -0.174485450 H8 H -0.010394880 1.239623020 -0.243764130 H9 H -0.188906060 1.164088320 -0.223118620 H10 H 0.025312680 1.139967090 -0.281625790 #END data_NPL2016_0K_ZZZMGS03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4335 _cell_length_b 6.0479 _cell_length_c 16.2263 _cell_angle_alpha 90.0 _cell_angle_beta 115.9062 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.971301180 0.762477010 0.677645610 O2 O 0.885263860 0.754003560 0.752831140 O3 O 0.600006390 1.344960430 0.609194030 O4 O 0.673633450 1.662479350 0.637283260 O5 O 0.853503010 1.600011690 0.445938830 O6 O 0.943238890 1.310282160 0.463130200 N1 N 0.910546030 0.841618540 0.697869250 N2 N 0.669686650 1.462839630 0.625126130 N3 N 0.886371460 1.420242110 0.479937850 N4 N 0.777420280 1.092314570 0.746672180 C1 C 0.892939200 1.133218670 0.590042950 C2 C 0.864675830 1.049751960 0.654160370 C3 C 0.796956190 1.162909440 0.678151220 C4 C 0.754640740 1.354041800 0.623629970 C5 C 0.784808310 1.441265590 0.562391290 C6 C 0.854561160 1.329610470 0.545927480 C7 C 0.721877690 1.192429010 0.787288110 C8 C 0.647968070 1.072069140 0.793278610 C9 C 0.595794510 1.165091280 0.835898740 C10 C 0.615669630 1.378371200 0.872620720 C11 C 0.690429750 1.495929450 0.866130620 C12 C 0.744012850 1.404060210 0.824773480 C13 C 0.559299990 1.478760620 0.919175050 H1 H 0.804632190 0.941087240 0.772091640 H2 H 0.945349990 1.044332650 0.575539820 H3 H 0.752784370 1.591279560 0.525426530 H4 H 0.630466430 0.908784290 0.763022970 H5 H 0.537847680 1.071149220 0.839738240 H6 H 0.707417860 1.661522370 0.894247890 H7 H 0.802641780 1.495960470 0.821453070 H8 H 0.494265990 1.383713130 0.905227990 H9 H 0.537943310 1.648467440 0.896147630 H10 H 0.602453140 1.483675790 0.993542360 #END data_NPL2016_0K_ZZZMUC08 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,+z _cell_length_a 14.8584 _cell_length_b 6.1677 _cell_length_c 20.5993 _cell_angle_alpha 90.0 _cell_angle_beta 110.7353 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.707320030 0.512554650 0.441040210 O2 O 0.618891420 0.278853530 0.470329910 O3 O 0.497938380 -0.226667890 0.262577050 O4 O 0.605239280 -0.482589730 0.282248070 O5 O 0.952228300 -0.243995530 0.390432560 O6 O 0.955757840 0.083414860 0.351893840 N1 N 0.675115470 0.330845800 0.441955970 N2 N 0.579618840 -0.297873960 0.288042220 N3 N 0.916989130 -0.066806480 0.370307640 C1 C 0.879273960 0.289226630 0.450718270 C2 C 0.800276700 0.141489190 0.407517450 C3 C 0.704192180 0.159257100 0.403093250 C4 C 0.631622910 0.019857440 0.364719550 C5 C 0.655087160 -0.143614190 0.327580840 C6 C 0.748783540 -0.176266130 0.330845590 C7 C 0.817840770 -0.029436640 0.368797210 H1 H 0.948400850 0.206173460 0.468246040 H2 H 0.884888690 0.429260850 0.419956470 H3 H 0.864885390 0.349697120 0.495672340 H4 H 0.558844390 0.039190150 0.363642470 H5 H 0.767124420 -0.312518860 0.304948420 O7 O 0.265783440 0.014351810 0.062491740 O8 O 0.150544730 -0.223590110 0.026860470 O9 O 0.225680410 -0.716646890 0.236020440 O10 O 0.331833410 -0.957829070 0.234732720 O11 O 0.598580610 -0.428320570 0.139426780 O12 O 0.558466180 -0.766009540 0.114810020 N4 N 0.233449010 -0.169151400 0.058572400 N5 N 0.291277590 -0.783334010 0.218794540 N6 N 0.542133380 -0.579838230 0.127207070 C8 C 0.423958080 -0.221189480 0.045557770 C9 C 0.390233940 -0.364782790 0.091334320 C10 C 0.300208890 -0.340424350 0.098151760 C11 C 0.266296480 -0.473541470 0.138580320 C12 C 0.326136930 -0.637071060 0.175933060 C13 C 0.415269370 -0.675084010 0.170939380 C14 C 0.445853140 -0.535137060 0.130373140 H6 H 0.458016800 -0.076157330 0.074129780 H7 H 0.476413040 -0.303396430 0.028464470 H8 H 0.363837110 -0.168490200 0.000217980 H9 H 0.195568550 -0.450605800 0.141176300 H10 H 0.459000650 -0.810424460 0.197542670 #END data_NPL2016_0K_ZZZMUC09 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.839 _cell_length_b 6.1492 _cell_length_c 19.3611 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.636902000 0.737625190 0.518023180 O2 O 0.739321550 0.972197490 0.487936280 O3 O 0.756928680 1.473259290 0.697820620 O4 O 0.661708270 1.733960880 0.676274610 O5 O 0.365023020 1.497340490 0.569054320 O6 O 0.345604140 1.166697980 0.606414190 N1 N 0.669363350 0.920060840 0.516578610 N2 N 0.689063270 1.547519420 0.671105750 N3 N 0.392024740 1.319613040 0.587808860 C1 C 0.621253580 1.092617460 0.555109110 C2 C 0.674970720 1.231152700 0.593812480 C3 C 0.633124880 1.395010500 0.630750890 C4 C 0.541068590 1.429436670 0.626764950 C5 C 0.490808510 1.285569500 0.587501540 C6 C 0.527334860 1.111802410 0.550009000 C7 C 0.469980520 0.962410060 0.507044920 H1 H 0.747242870 1.210562830 0.595441160 H2 H 0.509910530 1.565410480 0.652855990 H3 H 0.505480410 0.910734490 0.460669400 H4 H 0.453346230 0.816614580 0.536557610 H5 H 0.407230430 1.040800030 0.492054460 O7 O 0.123918310 0.988005660 0.845007010 O8 O 0.097131070 1.324611800 0.816903420 O9 O 0.411960180 0.795394580 0.722810210 O10 O 0.517490110 1.040912550 0.722370630 O11 O 0.489970740 1.534212580 0.931091180 O12 O 0.388834810 1.765824590 0.896325160 N4 N 0.147047500 1.172291550 0.829966100 N5 N 0.443608620 0.971323290 0.739057410 N6 N 0.421854480 1.584309340 0.899613700 C8 C 0.245155340 1.215515370 0.827933700 C9 C 0.296082310 1.075539510 0.787687840 C10 C 0.388066630 1.111063060 0.784282320 C11 C 0.429075700 1.276903280 0.821005460 C12 C 0.375056090 1.407839010 0.861926840 C13 C 0.281244720 1.385785060 0.867238000 C14 C 0.224461980 1.529574870 0.912500720 H6 H 0.265477760 0.941528890 0.760247460 H7 H 0.501030520 1.302004120 0.818132910 H8 H 0.260967400 1.576057440 0.959004390 H9 H 0.162134610 1.449200940 0.927382710 H10 H 0.206979480 1.678421660 0.884879260 #END data_NPL2016_0K_ZZZNQS04 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1837 _cell_length_b 5.5657 _cell_length_c 22.7228 _cell_angle_alpha 90.0 _cell_angle_beta 110.3896 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.247274300 0.815504410 0.165415900 O2 O 0.260525040 1.503850470 0.044326340 O3 O 0.140847540 1.663253060 -0.020257480 C1 C 0.117940340 0.980209600 0.104521880 C2 C 0.130381640 1.339635570 0.041925530 C3 C 0.163433020 0.805880090 0.148528010 C4 C 0.162589380 1.152290230 0.079793020 C5 C 0.036007580 0.643784550 0.154437980 C6 C 0.031219020 0.978462720 0.086689400 C7 C 0.185423190 1.503422240 0.023894920 C8 C -0.009875480 0.812956530 0.110991390 C9 C 0.122201350 0.639809290 0.173330110 C10 C 0.296598660 0.621911900 0.200651590 C11 C 0.383946710 0.656857380 0.200468480 H1 H 0.064678990 1.380118110 0.023288460 H2 H 0.179274770 1.777519580 -0.027054080 H3 H 0.229396770 1.130682740 0.095442380 H4 H 0.004792530 0.513879410 0.174014950 H5 H -0.004468050 1.109414670 0.052734080 H6 H -0.076969470 0.815434060 0.096259660 H7 H 0.156896270 0.508644640 0.207479820 H8 H 0.270581840 0.450488920 0.178889910 H9 H 0.295457830 0.624478840 0.248590860 H10 H 0.384743960 0.646062570 0.152721690 H11 H 0.424914400 0.517689130 0.228813870 H12 H 0.408082590 0.832071240 0.219973020 #END data_NPL2016_0K_ZZZNQS05 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.7318 _cell_length_b 8.7876 _cell_length_c 8.7579 _cell_angle_alpha 90.6528 _cell_angle_beta 79.3461 _cell_angle_gamma 59.0388 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.824477690 0.012304870 0.902893350 O2 O 1.024257800 -0.217115340 1.025669930 O3 O 0.332134310 -0.021331130 0.671687240 C1 C 0.383502830 -0.188853600 0.701716430 C2 C 0.292751580 -0.277039970 0.651460230 C3 C 0.354910780 -0.449380770 0.686644590 C4 C 0.507610160 -0.535590890 0.771650360 C5 C 0.597959820 -0.448015810 0.820974590 C6 C 0.539872780 -0.274577920 0.787713490 C7 C 0.633365290 -0.180222320 0.837164410 C8 C 0.791709500 -0.244725920 0.909494240 C9 C 0.875569440 -0.133911520 0.942223990 C10 C 0.174139340 0.075256090 0.587040390 C11 C 0.141157960 0.260585610 0.583474600 H1 H 1.078883540 -0.141925480 1.039962920 H2 H 0.174486290 -0.212580410 0.584983700 H3 H 0.283147770 -0.516185890 0.647024520 H4 H 0.555504320 -0.669616350 0.799075940 H5 H 0.716495780 -0.514918400 0.887268740 H6 H 0.572603480 -0.045237560 0.807447740 H7 H 0.865836880 -0.377524580 0.944804240 H8 H 0.031670310 0.082181480 0.645536240 H9 H 0.223656750 0.004936410 0.468445080 H10 H 0.286670290 0.251723260 0.533230770 H11 H 0.083350480 0.331845170 0.701796780 H12 H 0.028996650 0.337548710 0.513054990 #END data_NPL2016_0K_ZZZZCB02 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.5404 _cell_length_b 8.2656 _cell_length_c 19.4573 _cell_angle_alpha 80.5383 _cell_angle_beta 92.9 _cell_angle_gamma 103.7787 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.799077270 0.970941450 0.072987200 O2 O 0.912890910 1.207260280 -0.005717920 O3 O 0.205256670 1.460114760 0.211565680 C1 C 0.639466980 1.213872200 0.093573340 C2 C 0.483765900 1.130561610 0.154572740 C3 C 0.341209650 1.215871600 0.192706720 C4 C 0.351883230 1.387583730 0.170746150 C5 C 0.504790430 1.471562740 0.109660360 C6 C 0.647166870 1.384246600 0.071607180 C7 C 0.787057060 1.116307200 0.054645020 C8 C 0.203345510 1.634859710 0.192666760 C9 C 0.061400880 1.685941410 0.252282450 C10 C 0.265570040 1.695413110 0.317226510 C11 C 0.112352290 1.730131490 0.379698430 C12 C 0.311222280 1.730846560 0.445569030 C13 C 0.156933730 1.761781870 0.508700500 C14 C 0.355485730 1.761599640 0.574657450 C15 C 0.201409610 1.795549960 0.637181850 H1 H 0.478221120 0.998240300 0.171002530 H2 H 0.219709850 1.153595270 0.239869000 H3 H 0.512987510 1.603291220 0.091463570 H4 H 0.765327520 1.448780560 0.024357130 H5 H 0.073227520 1.651808450 0.144093520 H6 H 0.435967780 1.710238530 0.184007430 H7 H -0.155085170 1.595461230 0.264727490 H8 H 0.008992680 1.808740850 0.233989760 H9 H 0.335338340 1.576078790 0.331176290 H10 H 0.473705560 1.793646350 0.304821760 H11 H -0.099889770 1.634088640 0.390406580 H12 H 0.047909050 1.851441810 0.366549480 H13 H 0.377156120 1.609883560 0.458037880 H14 H 0.522817370 1.827644100 0.435220460 H15 H -0.054984800 1.665193920 0.519000620 H16 H 0.091500700 1.882951250 0.496290450 H17 H 0.417744510 1.639766720 0.587470870 H18 H 0.568685780 1.856737840 0.564042060 H19 H 0.347521130 1.793897340 0.683579030 H20 H -0.009476380 1.700331830 0.649783360 H21 H 0.144614280 1.918787540 0.626454260 H22 H 1.014136180 1.136948030 -0.026440620 #END data_NPL2016_0K_ZZZZCB03 # 2016 Nyman Polymorph Library # 0 K crystal structure loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.3553 _cell_length_b 4.7111 _cell_length_c 12.5373 _cell_angle_alpha 87.5754 _cell_angle_beta 117.2826 _cell_angle_gamma 88.4617 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.089636840 0.236585970 0.015509360 O2 O -0.062882990 0.172855760 -0.159492880 O3 O 0.165761590 1.059001670 -0.356489140 C1 C 0.067623300 0.498718280 -0.161950750 C2 C 0.010497810 0.527166620 -0.287941210 C3 C 0.045498760 0.715289770 -0.350137660 C4 C 0.138181450 0.880571760 -0.287661980 C5 C 0.196154280 0.852161160 -0.161884390 C6 C 0.160605890 0.661355060 -0.100374900 C7 C 0.035761040 0.294721140 -0.091356990 C8 C 0.268154180 1.205922780 -0.300982820 C9 C 0.280151510 1.375829940 -0.399677930 C10 C 0.296698110 1.189746850 -0.488096560 C11 C 0.325214810 1.358370740 -0.576712630 C12 C 0.344414070 1.170887770 -0.663059860 C13 C 0.383239480 1.333486150 -0.744575350 C14 C 0.402065500 1.145552030 -0.831070320 C15 C 0.449711370 1.304730600 -0.905223370 H1 H -0.060999880 0.399767310 -0.336162060 H2 H 0.002866730 0.739405650 -0.447384960 H3 H 0.268159030 0.976346080 -0.112069140 H4 H 0.204819300 0.635414880 -0.003189960 H5 H 0.339569210 1.050935520 -0.253309120 H6 H 0.264029080 1.346844810 -0.235602730 H7 H 0.352866050 1.507808080 -0.356294740 H8 H 0.205861140 1.521644510 -0.447312610 H9 H 0.365107910 1.028786210 -0.437074960 H10 H 0.220714590 1.072839880 -0.536975270 H11 H 0.401290320 1.474984520 -0.526185340 H12 H 0.257447010 1.520139700 -0.628447140 H13 H 0.407719950 0.999835920 -0.610841130 H14 H 0.266509930 1.065807310 -0.718369480 H15 H 0.461880970 1.435097300 -0.688509700 H16 H 0.321084370 1.507112410 -0.796344850 H17 H 0.459577750 0.963825470 -0.779684640 H18 H 0.322040150 1.055954020 -0.891323310 H19 H 0.395304860 1.491498930 -0.955424940 H20 H 0.457889760 1.169328580 -0.969769550 H21 H 0.533266620 1.379620950 -0.847178140 H22 H -0.072365710 0.027728600 -0.108428890 #END