#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_1 
# Energy:          -140.0516871 kcals/mol/atom
# VASP Energy:      -18870.21084 kcals/mole
# vdW  Energy:      -176.8299491 kcals/mole
# Corrected Energy: -19047.02945 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_01_P212121.cif
# Job no:          job0
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 13.986913
_cell_length_b 8.204804
_cell_length_c 10.492242
_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 0.323973 0.249067 0.039542
C2 C 0.227704 0.168801 0.070658
C3 C 0.241798 0.088721 0.202908
N4 N 0.317908 0.193460 0.258415
C5 C 0.361727 0.313171 0.167944
C6 C 0.470529 0.308491 0.178136
C7 C 0.323073 0.483769 0.199858
C8 C 0.282261 -0.084984 0.192313
C9 C 0.150646 0.092111 0.282364
C10 C 0.134238 0.203368 0.380909
H11 H 0.189774 0.289385 0.408374
C12 C 0.047415 0.205999 0.446792
H13 H 0.035432 0.294449 0.522614
C14 C -0.025535 0.096198 0.415017
O15 O -0.111693 0.092564 0.475364
C16 C -0.010046 -0.014670 0.315739
H17 H -0.066252 -0.099750 0.289137
C18 C 0.076510 -0.015781 0.251066
H19 H 0.085624 -0.102952 0.173902
O20 O 0.353306 0.162574 0.369563
H21 H 0.374238 0.159445 0.000220
H22 H 0.316820 0.347612 -0.030398
H23 H 0.170968 0.260847 0.075764
H24 H 0.206512 0.077273 0.000069
H25 H 0.494753 0.348442 0.272417
H26 H 0.497989 0.185373 0.160372
H27 H 0.501720 0.391091 0.107198
H28 H 0.245700 0.491832 0.184789
H29 H 0.339487 0.516124 0.298935
H30 H 0.357154 0.573947 0.137565
H31 H 0.301532 -0.130870 0.286846
H32 H 0.229529 -0.167046 0.149676
H33 H 0.345880 -0.085729 0.131523
H34 H -0.117681 0.184178 0.538609
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_2 
# Energy:          -140.0499343 kcals/mol/atom
# VASP Energy:      -18869.81608 kcals/mole
# vdW  Energy:      -176.9426022 kcals/mole
# Corrected Energy: -19046.79107 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_02_P212121.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 13.293990
_cell_length_b 10.622643
_cell_length_c 8.485083
_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 0.027761 0.811513 -0.062822
C2 C -0.000331 0.808410 0.112381
C3 C 0.007109 0.946547 0.167364
N4 N 0.086836 0.994475 0.060043
C5 C 0.113157 0.908860 -0.073509
O6 O 0.137641 1.094797 0.091843
C7 C 0.114307 0.983169 -0.227514
C8 C 0.216619 0.849914 -0.040614
C9 C -0.091422 1.018486 0.140945
C10 C -0.099998 1.123384 0.042470
H11 H -0.035008 1.158123 -0.022154
C12 C -0.191247 1.187222 0.026369
H13 H -0.197013 1.268610 -0.051151
C14 C -0.276469 1.147183 0.109370
O15 O -0.367313 1.205648 0.096887
C16 C -0.268860 1.041828 0.208017
H17 H -0.334366 1.010105 0.273977
C18 C -0.177641 0.979216 0.222605
H19 H -0.173556 0.898301 0.301102
C20 C 0.041627 0.959182 0.338741
H21 H 0.052442 0.719355 -0.106318
H22 H -0.036342 0.841121 -0.135274
H23 H -0.075368 0.769729 0.133773
H24 H 0.053451 0.751195 0.179480
H25 H 0.173335 1.055131 -0.226477
H26 H 0.129397 0.919341 -0.326071
H27 H 0.041598 1.028885 -0.248655
H28 H 0.273064 0.923821 -0.024131
H29 H 0.215201 0.790046 0.064731
H30 H 0.239357 0.791992 -0.141455
H31 H -0.361458 1.282882 0.029509
H32 H 0.051768 1.058258 0.369808
H33 H -0.014575 0.917692 0.417685
H34 H 0.113014 0.909350 0.355720
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_3 
# Energy:          -140.0479408 kcals/mol/atom
# VASP Energy:      -9434.835919 kcals/mole
# vdW  Energy:      -88.34155429 kcals/mole
# Corrected Energy: -9523.259975 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_03_P21.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_E_3
_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 8.446829
_cell_length_b 9.941493
_cell_length_c 7.366288
_cell_angle_alpha 90.000000
_cell_angle_beta 76.572751
_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 0.378917 1.074248 0.227689
C2 C 0.500364 1.095574 0.350500
C3 C 0.626314 0.980910 0.299163
N4 N 0.527500 0.876184 0.232606
C5 C 0.363630 0.920683 0.212213
O6 O 0.574265 0.752856 0.203358
C7 C 0.335313 0.873796 0.024945
C8 C 0.233920 0.860298 0.373311
C9 C 0.771758 1.020626 0.141963
C10 C 0.789980 0.975844 -0.041862
H11 H 0.700174 0.908050 -0.076445
C12 C 0.922483 1.014661 -0.182781
H13 H 0.937258 0.976894 -0.324326
C14 C 1.040721 1.101276 -0.143619
O15 O 1.168530 1.134886 -0.285450
C16 C 1.022472 1.149162 0.039118
H17 H 1.111754 1.218938 0.070243
C18 C 0.890399 1.108452 0.178919
H19 H 0.879735 1.147868 0.319289
C20 C 0.680906 0.930580 0.471782
H21 H 0.260816 1.120148 0.289412
H22 H 0.424453 1.117692 0.088238
H23 H 0.560102 1.193876 0.328958
H24 H 0.438905 1.087809 0.498505
H25 H 0.338835 0.763807 0.015742
H26 H 0.215084 0.907501 0.011404
H27 H 0.426875 0.916398 -0.091365
H28 H 0.244527 0.750316 0.370734
H29 H 0.246071 0.898420 0.509101
H30 H 0.112548 0.886856 0.354886
H31 H 1.253011 1.188340 -0.241028
H32 H 0.771249 0.849938 0.437759
H33 H 0.733870 1.014430 0.533869
H34 H 0.575495 0.894232 0.576723
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_4 
# Energy:          -140.0161079 kcals/mol/atom
# VASP Energy:      -18864.10489 kcals/mole
# vdW  Energy:      -177.4179218 kcals/mole
# Corrected Energy: -19042.19067 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_04_P212121.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 13.550464
_cell_length_b 10.907451
_cell_length_c 8.126570
_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 0.821478 0.803176 0.267147
C2 C 0.846377 0.666374 0.265495
C3 C 0.814786 0.622221 0.093262
N4 N 0.837274 0.734299 -0.006401
C5 C 0.847494 0.849135 0.093542
C6 C 0.776195 0.946346 0.029145
C7 C 0.954765 0.893594 0.082934
C8 C 0.702589 0.601183 0.083082
C9 C 0.873462 0.511608 0.034757
C10 C 0.961011 0.524166 -0.055130
H11 H 0.987998 0.614818 -0.088109
C12 C 1.014631 0.422374 -0.107517
H13 H 1.081673 0.434160 -0.179685
C14 C 0.982125 0.303802 -0.068904
O15 O 1.029712 0.200521 -0.119026
C16 C 0.897136 0.290143 0.027384
H17 H 0.873030 0.198421 0.061218
C18 C 0.843584 0.392557 0.077135
H19 H 0.777971 0.377457 0.151829
O20 O 0.824406 0.738219 -0.163571
H21 H 0.742475 0.816408 0.291296
H22 H 0.862681 0.853282 0.361547
H23 H 0.925863 0.651933 0.282083
H24 H 0.808147 0.615600 0.362409
H25 H 0.797242 0.976825 -0.094370
H26 H 0.700526 0.910864 0.023889
H27 H 0.777085 1.025997 0.111538
H28 H 1.005803 0.825019 0.132793
H29 H 0.975520 0.914004 -0.044484
H30 H 0.963497 0.977710 0.155422
H31 H 0.680408 0.586729 -0.045013
H32 H 0.680351 0.521618 0.156350
H33 H 0.662428 0.680704 0.131149
H34 H 1.084409 0.220224 -0.196896
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_5 
# Energy:          -139.9509713 kcals/mol/atom
# VASP Energy:      -18859.7003 kcals/mole
# vdW  Energy:      -172.7332552 kcals/mole
# Corrected Energy: -19033.3321 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_05_P212121.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_E_5
_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 9.916388
_cell_length_b 12.087399
_cell_length_c 10.266912
_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 0.477072 0.860334 0.769220
C2 C 0.476864 0.831298 0.624111
C3 C 0.622231 0.793697 0.593355
N4 N 0.664517 0.747695 0.722067
C5 C 0.572023 0.775426 0.832662
C6 C 0.653244 0.823157 0.945693
C7 C 0.498427 0.669061 0.873266
C8 C 0.715999 0.891860 0.562280
C9 C 0.623408 0.706855 0.485870
C10 C 0.639841 0.593861 0.510051
H11 H 0.659621 0.564847 0.608332
C12 C 0.632846 0.515965 0.409937
H13 H 0.649124 0.428502 0.430154
C14 C 0.605435 0.549967 0.282247
O15 O 0.595064 0.478298 0.179916
C16 C 0.586092 0.662691 0.257255
H17 H 0.561934 0.688763 0.158743
C18 C 0.596403 0.739626 0.357374
H19 H 0.579687 0.826584 0.334885
O20 O 0.784667 0.711844 0.744050
H21 H 0.516581 0.944100 0.785279
H22 H 0.375374 0.857001 0.810936
H23 H 0.406850 0.763051 0.605062
H24 H 0.446116 0.900262 0.561682
H25 H 0.718366 0.760098 0.989427
H26 H 0.716666 0.891894 0.912518
H27 H 0.584440 0.854662 1.020618
H28 H 0.435154 0.637665 0.793738
H29 H 0.571160 0.604798 0.900776
H30 H 0.433364 0.685356 0.957436
H31 H 0.821260 0.864557 0.559081
H32 H 0.688339 0.928244 0.468318
H33 H 0.706893 0.956430 0.636881
H34 H 0.637369 0.405666 0.201664
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_6 
# Energy:          -140.0468061 kcals/mol/atom
# VASP Energy:      -18863.97024 kcals/mole
# vdW  Energy:      -183.4020143 kcals/mole
# Corrected Energy: -19046.36562 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_06_P212121.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 6.948907
_cell_length_b 16.995754
_cell_length_c 9.876904
_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 0.306831 0.927530 0.020852
C2 C 0.234384 0.880996 0.143692
C3 C 0.407221 0.829599 0.186999
N4 N 0.570653 0.882052 0.146478
C5 C 0.516306 0.948823 0.055686
C6 C 0.649529 0.951044 -0.067171
C7 C 0.530421 1.026131 0.135449
C8 C 0.418235 0.754470 0.100659
C9 C 0.410807 0.813387 0.338240
C10 C 0.437645 0.874818 0.431109
H11 H 0.468758 0.933802 0.393691
C12 C 0.427110 0.862341 0.570010
H13 H 0.446327 0.910702 0.641118
C14 C 0.389631 0.786680 0.619914
O15 O 0.374195 0.776041 0.756309
C16 C 0.369434 0.724346 0.528839
H17 H 0.341057 0.665547 0.567509
C18 C 0.379091 0.738065 0.390281
H19 H 0.359423 0.688565 0.322018
O20 O 0.747769 0.868514 0.177859
H21 H 0.303311 0.890930 -0.070708
H22 H 0.221355 0.980498 0.001853
H23 H 0.194931 0.920695 0.226834
H24 H 0.108021 0.844986 0.121231
H25 H 0.800031 0.955536 -0.034787
H26 H 0.632527 0.897743 -0.128581
H27 H 0.615616 1.002413 -0.130163
H28 H 0.436126 1.025916 0.224510
H29 H 0.678757 1.035995 0.169105
H30 H 0.486175 1.075229 0.070631
H31 H 0.544953 0.719376 0.127286
H32 H 0.288751 0.718883 0.116228
H33 H 0.425845 0.769623 -0.006955
H34 H 0.323245 0.721828 0.775221
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_7 
# Energy:          -139.955287 kcals/mol/atom
# VASP Energy:      -18863.8681 kcals/mole
# vdW  Energy:      -169.9732334 kcals/mole
# Corrected Energy: -19033.91903 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_07_P212121.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 7.104125
_cell_length_b 11.754855
_cell_length_c 14.877569
_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 0.936223 -0.083579 0.141224
C2 C 0.791165 -0.076321 0.065147
C3 C 0.597988 -0.079817 0.112504
N4 N 0.644010 -0.017826 0.197060
C5 C 0.849690 -0.015839 0.219770
C6 C 0.881387 -0.072835 0.310786
C7 C 0.915649 0.108522 0.221307
C8 C 0.539349 -0.200900 0.140561
C9 C 0.446232 -0.020627 0.057854
C10 C 0.405293 0.095341 0.067908
H11 H 0.476546 0.145479 0.119067
C12 C 0.275113 0.149753 0.012531
H13 H 0.246366 0.240096 0.020974
C14 C 0.183357 0.088707 -0.055402
O15 O 0.059903 0.143725 -0.110405
C16 C 0.222816 -0.027257 -0.066136
H17 H 0.153097 -0.074352 -0.119491
C18 C 0.352566 -0.080369 -0.010202
H19 H 0.382330 -0.170106 -0.021515
O20 O 0.517073 0.004187 0.256299
H21 H 0.957883 -0.172360 0.161811
H22 H 1.073360 -0.049178 0.121510
H23 H 0.804886 0.004497 0.028773
H24 H 0.804438 -0.144844 0.015601
H25 H 0.816653 -0.023883 0.365293
H26 H 0.823207 -0.159260 0.311706
H27 H 1.032656 -0.078157 0.324159
H28 H 0.897842 0.149312 0.155549
H29 H 0.834848 0.156837 0.271235
H30 H 1.065369 0.111442 0.239301
H31 H 0.412207 -0.197209 0.182160
H32 H 0.511039 -0.254029 0.081706
H33 H 0.650540 -0.242325 0.179799
H34 H 0.019807 0.090112 -0.158859
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_8 
# Energy:          -139.9714065 kcals/mol/atom
# VASP Energy:      -18868.19682 kcals/mole
# vdW  Energy:      -167.8634267 kcals/mole
# Corrected Energy: -19036.11129 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_08_P212121.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 6.971023
_cell_length_b 15.261048
_cell_length_c 11.824462
_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 -0.151792 0.854107 0.731568
C2 C -0.020680 0.835895 0.630535
C3 C 0.172126 0.879811 0.661790
N4 N 0.105040 0.951452 0.738068
C5 C -0.103536 0.948347 0.766046
O6 O 0.210231 1.018064 0.763216
C7 C -0.137064 0.967058 0.891069
C8 C -0.208008 1.016331 0.692738
C9 C 0.303288 0.816195 0.725471
C10 C 0.342259 0.822417 0.841330
H11 H 0.279610 0.874838 0.891575
C12 C 0.460892 0.761823 0.895360
H13 H 0.489819 0.767688 0.985541
C14 C 0.544934 0.693537 0.833814
O15 O 0.662811 0.636440 0.888722
C16 C 0.505304 0.685902 0.717864
H17 H 0.568829 0.632494 0.669600
C18 C 0.385444 0.746357 0.665583
H19 H 0.355724 0.738670 0.575709
C20 C 0.274685 0.919757 0.559577
H21 H -0.304014 0.846586 0.711363
H22 H -0.118285 0.809280 0.801466
H23 H -0.002082 0.765788 0.614072
H24 H -0.078278 0.866559 0.553598
H25 H -0.097981 1.034819 0.911448
H26 H -0.290038 0.957792 0.909396
H27 H -0.054197 0.922724 0.945257
H28 H -0.151876 1.082205 0.709186
H29 H -0.192177 1.002325 0.602352
H30 H -0.361262 1.015808 0.713525
H31 H 0.709731 0.590906 0.834677
H32 H 0.405867 0.953515 0.585690
H33 H 0.313755 0.868376 0.499129
H34 H 0.181971 0.966737 0.515503
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_9 
# Energy:          -139.9723234 kcals/mol/atom
# VASP Energy:      -9431.630073 kcals/mole
# vdW  Energy:      -86.43822465 kcals/mole
# Corrected Energy: -9518.117988 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_09_P21.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_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 7.154710
_cell_length_b 11.412912
_cell_length_c 8.154334
_cell_angle_alpha 90.000000
_cell_angle_beta 113.062966
_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 0.603755 0.983718 -0.184253
C2 C 0.516351 0.902431 -0.082465
C3 C 0.684866 0.892963 0.106110
N4 N 0.868359 0.902703 0.063343
C5 C 0.830955 0.952801 -0.116327
O6 O 1.048501 0.874523 0.172468
C7 C 0.967317 1.059268 -0.097663
C8 C 0.875140 0.857520 -0.229098
C9 C 0.678993 0.994761 0.226945
C10 C 0.840110 1.073285 0.302181
H11 H 0.976498 1.064184 0.274834
C12 C 0.830505 1.163859 0.413477
H13 H 0.955967 1.225440 0.467481
C14 C 0.659565 1.176959 0.454894
O15 O 0.643561 1.262061 0.565930
C16 C 0.496160 1.099492 0.378604
H17 H 0.362983 1.108846 0.410919
C18 C 0.506639 1.010078 0.266622
H19 H 0.378002 0.950425 0.212107
C20 C 0.682463 0.775209 0.194272
H21 H 0.528990 0.972127 -0.328701
H22 H 0.586670 1.075665 -0.153539
H23 H 0.374304 0.935552 -0.079133
H24 H 0.485730 0.815029 -0.143599
H25 H 1.127325 1.035923 -0.025067
H26 H 0.947741 1.090563 -0.230382
H27 H 0.929322 1.131209 -0.027174
H28 H 1.033185 0.827965 -0.164691
H29 H 0.774761 0.781825 -0.246948
H30 H 0.850107 0.893162 -0.361012
H31 H 0.776591 1.298359 0.636237
H32 H 0.817690 0.765958 0.317578
H33 H 0.549300 0.769673 0.228720
H34 H 0.678837 0.702861 0.104560
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_E_10 
# Energy:          -139.9947149 kcals/mol/atom
# VASP Energy:      -9434.596628 kcals/mole
# vdW  Energy:      -85.08226338 kcals/mole
# Corrected Energy: -9519.640615 kcals/mole
# Job directory:   /home/pgirard/Matthew/Nitroxide/CSP_Files/Pure_EYABAH
# File name:       structures/EYABAH_10_P21.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_E_10
_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 9.857268
_cell_length_b 10.834524
_cell_length_c 6.816019
_cell_angle_alpha 90.000000
_cell_angle_beta 121.296617
_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 0.336747 1.022093 0.647690
C2 C 0.495220 1.091306 0.770617
C3 C 0.623977 0.989625 0.881784
N4 N 0.542594 0.886064 0.717795
C5 C 0.369042 0.904568 0.552483
C6 C 0.277072 0.793032 0.559067
C7 C 0.341729 0.922817 0.311202
C8 C 0.653288 0.949912 1.117672
C9 C 0.776770 1.027955 0.893526
C10 C 0.817882 0.986453 0.736529
H11 H 0.744529 0.917664 0.608696
C12 C 0.951366 1.031675 0.739765
H13 H 0.982239 0.998482 0.617030
C14 C 1.046633 1.122152 0.899013
O15 O 1.172589 1.166420 0.890946
C16 C 1.007603 1.164013 1.058289
H17 H 1.079932 1.235143 1.181586
C18 C 0.875246 1.116580 1.055164
H19 H 0.847674 1.151883 1.180145
O20 O 0.608838 0.780840 0.733153
H21 H 0.299392 0.998189 0.768954
H22 H 0.241472 1.077300 0.510906
H23 H 0.511432 1.143854 0.646673
H24 H 0.503315 1.155754 0.900276
H25 H 0.307895 0.709290 0.500834
H26 H 0.301967 0.778036 0.734036
H27 H 0.149415 0.809426 0.445520
H28 H 0.399175 1.007316 0.301316
H29 H 0.388615 0.843597 0.264783
H30 H 0.214139 0.929674 0.185718
H31 H 0.733101 0.870088 1.183901
H32 H 0.706990 1.025643 1.241050
H33 H 0.541017 0.925854 1.105040
H34 H 1.242733 1.218834 1.028392
