#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_1 
# Energy:          -140.0704881 kcals/mol/atom
# VASP Energy:      -18874.10468 kcals/mole
# vdW  Energy:      -174.7925252 kcals/mole
# Corrected Energy: -19049.58638 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_01_P212121.cif
# Job no:          job0
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_1
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 13.574367
_cell_length_b 8.480407
_cell_length_c 10.545246
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.224984 0.329904 0.417318
C2 C 0.254037 0.156833 0.435677
C3 C 0.255791 0.087895 0.300328
N4 N 0.178559 0.185484 0.238632
C5 C 0.146516 0.326993 0.312078
O6 O 0.140088 0.145290 0.131381
C7 C 0.355926 0.111502 0.235400
C8 C 0.439813 0.046145 0.292352
H9 H 0.433883 -0.016164 0.382142
C10 C 0.531149 0.058877 0.233230
H11 H 0.595404 0.005371 0.277712
C12 C 0.541123 0.137273 0.117778
H13 H 0.612551 0.147793 0.071478
C14 C 0.457804 0.205189 0.061681
O15 O 0.461854 0.287093 -0.049383
C16 C 0.365477 0.191052 0.120305
H17 H 0.301845 0.242379 0.073236
C18 C 0.226479 -0.086343 0.295218
C19 C 0.148230 0.473231 0.227595
C20 C 0.042768 0.298573 0.365916
H21 H 0.195952 0.384057 0.503927
H22 H 0.289054 0.398882 0.386210
H23 H 0.325008 0.142300 0.483339
H24 H 0.198586 0.093732 0.491984
H25 H 0.531481 0.298108 -0.080903
H26 H 0.223472 -0.127448 0.196972
H27 H 0.281502 -0.156358 0.346176
H28 H 0.154521 -0.105092 0.339693
H29 H 0.221183 0.489335 0.184750
H30 H 0.093404 0.465009 0.151528
H31 H 0.130964 0.576872 0.285484
H32 H -0.009974 0.276285 0.289390
H33 H 0.041654 0.198132 0.431484
H34 H 0.019050 0.404303 0.417270
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_2 
# Energy:          -140.0729175 kcals/mol/atom
# VASP Energy:      -18874.7597 kcals/mole
# vdW  Energy:      -175.1747442 kcals/mole
# Corrected Energy: -19049.91678 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_02_P212121.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_2
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 8.307262
_cell_length_b 16.961775
_cell_length_c 8.725088
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.300290 0.985307 0.628580
C2 C 0.338215 0.900727 0.578333
C3 C 0.497086 0.881732 0.661758
N4 N 0.575893 0.960415 0.655028
C5 C 0.463889 1.028021 0.628270
O6 O 0.730308 0.967710 0.662536
C7 C 0.467691 0.857502 0.829230
C8 C 0.364526 0.794207 0.860938
H9 H 0.302694 0.763337 0.768706
C10 C 0.340310 0.770074 1.012050
H11 H 0.258464 0.721461 1.035855
C12 C 0.418685 0.807448 1.132760
H13 H 0.401304 0.788384 1.250748
C14 C 0.521678 0.870889 1.102219
O15 O 0.595754 0.906219 1.222848
C16 C 0.544844 0.895990 0.950400
H17 H 0.624552 0.945638 0.928578
C18 C 0.601799 0.820219 0.580842
C19 C 0.480551 1.089016 0.756525
C20 C 0.501085 1.065087 0.471910
H21 H 0.213968 1.014973 0.553304
H22 H 0.249508 0.985214 0.744694
H23 H 0.242073 0.859238 0.607616
H24 H 0.358906 0.897811 0.454182
H25 H 0.667783 0.950850 1.189710
H26 H 0.717735 0.814446 0.639702
H27 H 0.540686 0.762934 0.583442
H28 H 0.623108 0.837715 0.461636
H29 H 0.456293 1.062587 0.868840
H30 H 0.601614 1.114679 0.758190
H31 H 0.393953 1.136712 0.736593
H32 H 0.623673 1.088678 0.469047
H33 H 0.489997 1.021699 0.379509
H34 H 0.417273 1.113867 0.451046
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_3 
# Energy:          -140.0108798 kcals/mol/atom
# VASP Energy:      -18865.72585 kcals/mole
# vdW  Energy:      -174.6687608 kcals/mole
# Corrected Energy: -19041.47965 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_03_P212121.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_3
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 12.072243
_cell_length_b 10.016532
_cell_length_c 10.107587
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.124637 0.753217 0.474879
C2 C 0.158064 0.900597 0.479267
C3 C 0.202030 0.924155 0.620889
N4 N 0.241673 0.788240 0.656477
C5 C 0.211019 0.680723 0.560399
O6 O 0.280591 0.763623 0.772925
C7 C 0.108819 0.962061 0.717992
C8 C 0.295476 1.027033 0.622151
C9 C 0.270639 1.159185 0.586710
H10 H 0.186502 1.187600 0.560246
C11 C 0.354677 1.254319 0.580984
H12 H 0.335115 1.355990 0.551319
C13 C 0.463596 1.221450 0.612976
H14 H 0.528846 1.296528 0.611073
C15 C 0.488425 1.090255 0.650794
O16 O 0.592291 1.051577 0.687413
C17 C 0.404681 0.993207 0.652412
H18 H 0.426694 0.892379 0.681765
C19 C 0.314265 0.641741 0.480332
C20 C 0.163572 0.560428 0.633634
H21 H 0.042081 0.738528 0.518088
H22 H 0.122770 0.713509 0.374021
H23 H 0.223554 0.921074 0.407178
H24 H 0.089254 0.967878 0.455987
H25 H 0.137640 0.953060 0.820363
H26 H 0.082160 1.065020 0.699980
H27 H 0.037122 0.896000 0.705028
H28 H 0.641684 1.131524 0.699817
H29 H 0.380136 0.606579 0.546485
H30 H 0.292556 0.561259 0.411551
H31 H 0.345493 0.726540 0.422595
H32 H 0.227208 0.508226 0.690939
H33 H 0.097144 0.591416 0.700850
H34 H 0.129170 0.490766 0.560843
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_4 
# Energy:          -140.0106611 kcals/mol/atom
# VASP Energy:      -18866.30949 kcals/mole
# vdW  Energy:      -174.0599546 kcals/mole
# Corrected Energy: -19041.44991 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_04_P212121.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_4
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 12.073116
_cell_length_b 10.013346
_cell_length_c 10.145019
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.623892 0.252266 -0.026082
C2 C 0.657476 0.399618 -0.021012
C3 C 0.701965 0.422343 0.120010
N4 N 0.741208 0.286008 0.154804
C5 C 0.710417 0.179124 0.058388
O6 O 0.779756 0.260479 0.270809
C7 C 0.609287 0.460564 0.217357
C8 C 0.795756 0.524810 0.121395
C9 C 0.771672 0.656593 0.083861
H10 H 0.687985 0.684851 0.055417
C11 C 0.855953 0.751459 0.078642
H12 H 0.837021 0.852790 0.047290
C13 C 0.964341 0.718709 0.113149
H14 H 1.029754 0.793596 0.111460
C15 C 0.988352 0.587940 0.153051
O16 O 1.091561 0.549314 0.192132
C17 C 0.904402 0.491119 0.154246
H18 H 0.925764 0.390588 0.185180
C19 C 0.813535 0.140705 -0.021892
C20 C 0.663154 0.058234 0.130612
H21 H 0.541442 0.237446 0.017200
H22 H 0.621716 0.213080 -0.126764
H23 H 0.722705 0.420482 -0.093069
H24 H 0.588597 0.467081 -0.043444
H25 H 0.638556 0.451237 0.319146
H26 H 0.583001 0.563753 0.199689
H27 H 0.537300 0.394872 0.204785
H28 H 1.141324 0.629060 0.203604
H29 H 0.879497 0.105078 0.043643
H30 H 0.791713 0.060665 -0.090901
H31 H 0.844679 0.225920 -0.078916
H32 H 0.726904 0.005632 0.187182
H33 H 0.596797 0.088651 0.197934
H34 H 0.628657 -0.010989 0.057730
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_5 
# Energy:          -140.041204 kcals/mol/atom
# VASP Energy:      -9434.577476 kcals/mole
# vdW  Energy:      -88.15462301 kcals/mole
# Corrected Energy: -9522.80187 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_05_P21.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 7.776932
_cell_length_b 10.533368
_cell_length_c 8.044159
_cell_angle_alpha 90.000000
_cell_angle_beta 66.888658
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.404624 0.008781 -0.149000
C2 C 0.448947 0.115065 -0.041796
C3 C 0.298190 0.100144 0.150589
N4 N 0.137070 0.062599 0.105618
C5 C 0.189519 0.004128 -0.077356
O6 O -0.033835 0.083734 0.213253
C7 C 0.345881 -0.007160 0.255460
C8 C 0.218878 -0.104053 0.341553
H9 H 0.081638 -0.106680 0.336067
C10 C 0.268074 -0.198827 0.436399
H11 H 0.169622 -0.274544 0.502865
C12 C 0.441517 -0.198085 0.448364
H13 H 0.481170 -0.272432 0.520403
C14 C 0.568492 -0.100270 0.365108
O15 O 0.735612 -0.101638 0.381980
C16 C 0.520284 -0.005543 0.268546
H17 H 0.621673 0.069234 0.204299
C18 C 0.253965 0.222322 0.261435
C19 C 0.111491 -0.130733 -0.057418
C20 C 0.111508 0.085122 -0.190192
H21 H 0.467662 0.024729 -0.295077
H22 H 0.457771 -0.081903 -0.121580
H23 H 0.590985 0.108171 -0.045848
H24 H 0.434718 0.208720 -0.094968
H25 H 0.817514 -0.030257 0.312225
H26 H 0.141915 0.207581 0.394440
H27 H 0.377788 0.253467 0.283052
H28 H 0.212319 0.298015 0.191265
H29 H 0.164710 -0.189318 0.024501
H30 H -0.041698 -0.129892 0.007223
H31 H 0.152017 -0.174663 -0.190786
H32 H -0.040991 0.092679 -0.121849
H33 H 0.170692 0.181034 -0.213621
H34 H 0.145045 0.039106 -0.321564
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_6 
# Energy:          -140.0139805 kcals/mol/atom
# VASP Energy:      -18868.1731 kcals/mole
# vdW  Energy:      -173.5808651 kcals/mole
# Corrected Energy: -19041.90135 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_06_P212121.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_6
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 13.151088
_cell_length_b 7.162461
_cell_length_c 12.985103
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.081635 0.144750 -0.004367
C2 C -0.032016 0.135992 0.102266
C3 C 0.082450 0.111416 0.080177
N4 N 0.092013 0.220936 -0.016931
C5 C -0.007044 0.259319 -0.070277
O6 O 0.179103 0.246214 -0.060480
C7 C 0.108179 -0.094192 0.056580
C8 C 0.147697 0.189961 0.166775
C9 C 0.173606 0.073779 0.249533
H10 H 0.155645 -0.074158 0.248145
C11 C 0.224796 0.146435 0.334458
H12 H 0.244138 0.053266 0.397695
C13 C 0.252522 0.333846 0.338097
H14 H 0.291475 0.391886 0.404830
C15 C 0.229389 0.449910 0.254291
O16 O 0.256335 0.633580 0.252183
C17 C 0.176372 0.377877 0.169432
H18 H 0.158677 0.471317 0.105834
C19 C -0.029739 0.469482 -0.064071
C20 C -0.001724 0.193912 -0.181950
H21 H -0.090025 0.003945 -0.036843
H22 H -0.157369 0.208099 -0.002602
H23 H -0.044064 0.266987 0.144390
H24 H -0.061082 0.022024 0.149977
H25 H 0.190024 -0.112358 0.045022
H26 H 0.084739 -0.183856 0.120611
H27 H 0.067985 -0.140980 -0.012637
H28 H 0.288059 0.670607 0.318985
H29 H 0.031488 0.550171 -0.100230
H30 H -0.100777 0.499589 -0.105206
H31 H -0.038235 0.515808 0.015990
H32 H 0.053045 0.275545 -0.226872
H33 H 0.020385 0.046546 -0.186125
H34 H -0.076987 0.209494 -0.217313
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_7 
# Energy:          -140.0307167 kcals/mol/atom
# VASP Energy:      -18870.17957 kcals/mole
# vdW  Energy:      -173.7096887 kcals/mole
# Corrected Energy: -19044.17748 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_07_P212121.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_7
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 13.735926
_cell_length_b 10.600399
_cell_length_c 8.442068
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.567446 0.796654 0.014496
C2 C 0.472153 0.829112 0.100061
C3 C 0.489442 0.960444 0.175566
N4 N 0.567492 1.012273 0.072028
C5 C 0.606758 0.922808 -0.048738
O6 O 0.600728 1.125035 0.092060
C7 C 0.531271 0.950251 0.344032
C8 C 0.396958 1.040152 0.170602
C9 C 0.322787 1.014677 0.280075
H10 H 0.332437 0.943707 0.371494
C11 C 0.234899 1.079720 0.271919
H12 H 0.178434 1.057666 0.358050
C13 C 0.218541 1.170854 0.156032
H14 H 0.149632 1.221492 0.148768
C15 C 0.292096 1.195802 0.045194
O16 O 0.281044 1.281375 -0.073557
C17 C 0.380961 1.130838 0.053537
H18 H 0.436799 1.153486 -0.033194
C19 C 0.564257 0.958474 -0.211203
C20 C 0.717768 0.926875 -0.052888
H21 H 0.620134 0.755636 0.097580
H22 H 0.557082 0.728318 -0.081536
H23 H 0.411344 0.834648 0.016125
H24 H 0.452688 0.759810 0.190984
H25 H 0.552692 1.043517 0.387524
H26 H 0.477326 0.909957 0.424857
H27 H 0.595063 0.888350 0.344869
H28 H 0.214986 1.321236 -0.069526
H29 H 0.582952 1.056539 -0.240125
H30 H 0.595678 0.897149 -0.302323
H31 H 0.484730 0.949512 -0.213166
H32 H 0.744671 1.016681 -0.099707
H33 H 0.748450 0.912547 0.065721
H34 H 0.743858 0.851339 -0.130718
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_8 
# Energy:          -140.0307568 kcals/mol/atom
# VASP Energy:      -18870.47424 kcals/mole
# vdW  Energy:      -173.4275147 kcals/mole
# Corrected Energy: -19044.18292 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_08_P212121.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 8.450129
_cell_length_b 13.734168
_cell_length_c 10.608906
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.015046 1.067373 0.203020
C2 C -0.100325 0.972007 0.170525
C3 C -0.175898 0.989299 0.039343
N4 N -0.072720 1.067512 -0.012405
C5 C 0.047891 1.106859 0.076981
O6 O -0.093011 1.100875 -0.124983
C7 C -0.344329 1.030926 0.049683
C8 C -0.170674 0.896858 -0.040412
C9 C -0.279938 0.822575 -0.015169
H10 H -0.371432 0.832107 0.055644
C11 C -0.271434 0.734708 -0.080203
H12 H -0.357365 0.678133 -0.058297
C13 C -0.155418 0.718480 -0.171110
H14 H -0.147890 0.649582 -0.221732
C15 C -0.044805 0.792153 -0.195844
O16 O 0.074063 0.781229 -0.281191
C17 C -0.053494 0.880997 -0.130883
H18 H 0.033105 0.936918 -0.153339
C19 C 0.210311 1.064577 0.041197
C20 C 0.051682 1.217890 0.073042
H21 H -0.098143 1.119949 0.244150
H22 H 0.081008 1.057036 0.271207
H23 H -0.016331 0.911269 0.164905
H24 H -0.191062 0.952425 0.239802
H25 H -0.387927 1.052389 -0.043450
H26 H -0.424872 0.976845 0.089916
H27 H -0.345290 1.094658 0.111652
H28 H 0.070203 0.715197 -0.321105
H29 H 0.239096 1.083436 -0.056760
H30 H 0.301295 1.096011 0.102515
H31 H 0.212514 0.985028 0.049974
H32 H 0.098112 1.244907 -0.016749
H33 H -0.066873 1.248419 0.087611
H34 H 0.129565 1.244044 0.148403
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_9 
# Energy:          -139.9887795 kcals/mol/atom
# VASP Energy:      -9433.538008 kcals/mole
# vdW  Energy:      -85.64500211 kcals/mole
# Corrected Energy: -9519.237003 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_09_P21.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 8.036234
_cell_length_b 11.797603
_cell_length_c 6.794262
_cell_angle_alpha 90.000000
_cell_angle_beta 107.328294
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.155166 -0.049700 0.240167
C2 C -0.035006 -0.056466 0.102717
C3 C 0.116986 0.024893 0.205076
N4 N 0.029104 0.106759 0.308559
C5 C -0.153501 0.076167 0.298687
O6 O 0.093212 0.205151 0.370755
C7 C 0.266288 -0.035902 0.364115
C8 C 0.308780 -0.012670 0.574997
H9 H 0.233714 0.048693 0.632106
C10 C 0.451015 -0.066644 0.712376
H11 H 0.485379 -0.046543 0.876055
C12 C 0.551028 -0.144613 0.643884
H13 H 0.663724 -0.185210 0.750602
C14 C 0.506067 -0.170743 0.432944
O15 O 0.595183 -0.247756 0.355285
C16 C 0.364566 -0.115757 0.294603
H17 H 0.333859 -0.137098 0.131730
C18 C 0.186051 0.088329 0.048739
C19 C -0.183001 0.097363 0.507347
C20 C -0.279012 0.148660 0.131018
H21 H -0.286961 -0.080691 0.164057
H22 H -0.102255 -0.100977 0.379799
H23 H 0.011874 -0.142498 0.090057
H24 H -0.102583 -0.026800 -0.053929
H25 H 0.701969 -0.272693 0.464940
H26 H 0.292657 0.145464 0.126519
H27 H 0.235500 0.027282 -0.041499
H28 H 0.081997 0.137905 -0.057351
H29 H -0.093883 0.045437 0.627019
H30 H -0.162608 0.187073 0.550092
H31 H -0.317027 0.074616 0.499952
H32 H -0.254746 0.238696 0.168624
H33 H -0.265258 0.132913 -0.022416
H34 H -0.413973 0.129932 0.125160
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 23HTP_E_10 
# Energy:          -139.9937204 kcals/mol/atom
# VASP Energy:      -18869.49464 kcals/mole
# vdW  Energy:      -169.7540703 kcals/mole
# Corrected Energy: -19039.14597 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_WASHII
# File name:       structures/WASHII_10_P212121.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_23HTP_E_10
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 13.240569
_cell_length_b 10.097205
_cell_length_c 9.335325
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.014539 0.226955 0.539928
C2 C 0.007009 0.197067 0.381951
C3 C 0.025459 0.046425 0.376662
N4 N 0.066514 0.022791 0.523046
C5 C 0.060099 0.138551 0.621946
O6 O 0.109080 -0.086310 0.561492
C7 C -0.073738 -0.029676 0.354212
C8 C -0.133411 0.000013 0.234029
H9 H -0.110665 0.076831 0.158746
C10 C -0.222784 -0.069589 0.210181
H11 H -0.268672 -0.045315 0.116792
C12 C -0.254021 -0.169437 0.303555
H13 H -0.323272 -0.224804 0.284656
C14 C -0.195032 -0.198856 0.424039
O15 O -0.220399 -0.293997 0.520486
C16 C -0.105296 -0.128356 0.448596
H17 H -0.060219 -0.153604 0.541922
C18 C 0.104415 0.005640 0.265181
C19 C 0.023143 0.092279 0.768485
C20 C 0.165332 0.202365 0.632085
H21 H -0.004143 0.331730 0.566442
H22 H -0.092501 0.199473 0.567016
H23 H -0.055232 0.225902 0.311861
H24 H 0.074754 0.249608 0.345622
H25 H -0.284832 -0.338620 0.493129
H26 H 0.122232 -0.099802 0.275890
H27 H 0.075791 0.023756 0.156824
H28 H 0.173910 0.063275 0.279369
H29 H -0.047085 0.035436 0.758427
H30 H 0.080466 0.030956 0.820994
H31 H 0.008509 0.178193 0.837101
H32 H 0.220411 0.129030 0.668917
H33 H 0.189780 0.241482 0.528115
H34 H 0.164428 0.283542 0.709930
