#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_1 
# Energy:          -140.0082329 kcals/mol/atom
# VASP Energy:      -37730.4265 kcals/mole
# vdW  Energy:      -351.6058436 kcals/mole
# Corrected Energy: -38082.23934 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_01_PBCA.cif
# Job no:          job0
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_1
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
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
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 11.646110
_cell_length_b 13.134412
_cell_length_c 15.722647
_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 0.566884 0.350879 -0.056007
C2 C 0.571766 0.260943 0.005840
C3 C 0.663066 0.291784 0.072426
N4 N 0.737612 0.360789 0.020966
C5 C 0.692277 0.384824 -0.065732
O6 O 0.841946 0.381236 0.041760
C7 C 0.707500 0.498026 -0.084635
C8 C 0.758056 0.320318 -0.131099
C9 C 0.609971 0.350061 0.146953
C10 C 0.628235 0.454018 0.160335
H11 H 0.684183 0.496344 0.117712
C12 C 0.576663 0.505276 0.227840
H13 H 0.592402 0.586053 0.237570
C14 C 0.505061 0.453125 0.284384
O15 O 0.456325 0.506071 0.349636
C16 C 0.486574 0.348681 0.272013
H17 H 0.431282 0.308082 0.316306
C18 C 0.538477 0.298454 0.204264
H19 H 0.522918 0.217231 0.195863
C20 C 0.733149 0.200716 0.103854
H21 H 0.529035 0.330568 -0.117373
H22 H 0.515945 0.413483 -0.029093
H23 H 0.488845 0.244033 0.035204
H24 H 0.599494 0.191454 -0.027142
H25 H 0.798600 0.518851 -0.081463
H26 H 0.675452 0.515320 -0.148593
H27 H 0.659086 0.544451 -0.039050
H28 H 0.849896 0.337750 -0.127056
H29 H 0.745880 0.238497 -0.120653
H30 H 0.727580 0.338577 -0.195276
H31 H 0.410199 0.459820 0.386342
H32 H 0.796443 0.224512 0.151286
H33 H 0.675714 0.144393 0.132712
H34 H 0.777987 0.164656 0.050479
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_2 
# Energy:          -139.9756071 kcals/mol/atom
# VASP Energy:      -18855.39444 kcals/mole
# vdW  Energy:      -180.9793364 kcals/mole
# Corrected Energy: -19036.68256 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_02_P21-C.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 15.329857
_cell_length_b 10.896878
_cell_length_c 14.283577
_cell_angle_alpha 90.000000
_cell_angle_beta 150.430549
_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 0.802370 0.259504 0.593411
C2 C 0.665656 0.309798 0.396536
C3 C 0.728023 0.265943 0.357297
N4 N 0.818107 0.148428 0.467014
C5 C 0.856999 0.133401 0.605379
C6 C 1.053276 0.106949 0.802711
C7 C 0.743478 0.027512 0.537153
C8 C 0.870162 0.350041 0.447223
C9 C 0.574750 0.241600 0.147726
C10 C 0.478563 0.132009 0.063383
H11 H 0.515740 0.062723 0.149426
C12 C 0.339861 0.106616 -0.126835
H13 H 0.270001 0.019483 -0.188397
C14 C 0.293057 0.191448 -0.239973
O15 O 0.165692 0.168069 -0.423747
C16 C 0.382062 0.303985 -0.160453
H17 H 0.345024 0.370701 -0.248319
C18 C 0.521159 0.327770 0.030808
H19 H 0.590158 0.414923 0.088950
O20 O 0.884384 0.077495 0.465976
H21 H 0.919245 0.318881 0.705721
H22 H 0.749456 0.252550 0.615182
H23 H 0.533960 0.272180 0.288328
H24 H 0.654855 0.410036 0.389019
H25 H 1.090355 0.019954 0.804365
H26 H 1.135074 0.179842 0.848900
H27 H 1.081025 0.102082 0.903796
H28 H 0.602207 0.049347 0.401095
H29 H 0.767489 -0.056764 0.519515
H30 H 0.776050 0.009903 0.641142
H31 H 0.925238 0.307461 0.435527
H32 H 0.815479 0.440174 0.378345
H33 H 0.978171 0.364257 0.597990
H34 H 0.130057 0.079944 -0.453139
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_3 
# Energy:          -140.0435933 kcals/mol/atom
# VASP Energy:      -37738.73572 kcals/mole
# vdW  Energy:      -352.8625664 kcals/mole
# Corrected Energy: -38091.85737 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_03_PBCA.cif
# Job no:          job2
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_3
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
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
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 15.907027
_cell_length_b 11.128759
_cell_length_c 13.606661
_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 0.718616 0.180401 0.390921
C2 C 0.763685 0.128148 0.480837
C3 C 0.845274 0.074280 0.438825
N4 N 0.813181 0.029855 0.342786
C5 C 0.734303 0.089039 0.307875
O6 O 0.848104 -0.058273 0.296885
C7 C 0.749653 0.148275 0.208006
C8 C 0.664716 -0.006043 0.300636
C9 C 0.912673 0.170701 0.421235
C10 C 0.954432 0.183344 0.331279
H11 H 0.939442 0.123535 0.270426
C12 C 1.015449 0.271728 0.317043
H13 H 1.045843 0.281995 0.245748
C14 C 1.036713 0.349685 0.394110
O15 O 1.094579 0.439022 0.384736
C16 C 0.996326 0.336714 0.485076
H17 H 1.011644 0.398061 0.544648
C18 C 0.935242 0.248741 0.497719
H19 H 0.904695 0.241535 0.569190
C20 C 0.880631 -0.030090 0.498759
H21 H 0.651384 0.194219 0.403814
H22 H 0.745671 0.267579 0.370805
H23 H 0.775726 0.195926 0.537345
H24 H 0.725696 0.056953 0.514538
H25 H 0.767203 0.081290 0.152586
H26 H 0.692121 0.193566 0.183559
H27 H 0.799982 0.215252 0.213403
H28 H 0.683791 -0.078359 0.250657
H29 H 0.650175 -0.045510 0.372525
H30 H 0.607316 0.035324 0.271496
H31 H 1.119214 0.439709 0.316931
H32 H 0.933717 -0.072063 0.460882
H33 H 0.902787 0.002951 0.570058
H34 H 0.832340 -0.098560 0.511452
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_4 
# Energy:          -140.0170829 kcals/mol/atom
# VASP Energy:      -18868.28256 kcals/mole
# vdW  Energy:      -173.9681139 kcals/mole
# Corrected Energy: -19042.32328 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_04_P21-C.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.710820
_cell_length_b 11.023763
_cell_length_c 13.782336
_cell_angle_alpha 90.000000
_cell_angle_beta 124.109325
_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 0.389991 0.932278 0.083406
C2 C 0.520542 0.933511 0.215962
C3 C 0.646284 0.833227 0.238555
N4 N 0.537087 0.749092 0.139842
C5 C 0.370312 0.798229 0.047421
O6 O 0.577725 0.639510 0.133241
C7 C 0.337780 0.777697 -0.073468
C8 C 0.238353 0.732792 0.056672
C9 C 0.787641 0.879354 0.229474
C10 C 0.812827 0.835706 0.145252
H11 H 0.729340 0.767487 0.082673
C12 C 0.943018 0.877659 0.139434
H13 H 0.961320 0.843396 0.073458
C14 C 1.052847 0.965594 0.218136
O15 O 1.176514 1.002549 0.206963
C16 C 1.029288 1.010645 0.303089
H17 H 1.113248 1.079691 0.364450
C18 C 0.898356 0.967533 0.307957
H19 H 0.882407 1.004576 0.374439
C20 C 0.716076 0.768875 0.355852
H21 H 0.271977 0.971676 0.060505
H22 H 0.433327 0.984134 0.037446
H23 H 0.581342 1.021834 0.247684
H24 H 0.462342 0.912046 0.262885
H25 H 0.340470 0.680677 -0.089697
H26 H 0.215274 0.813986 -0.141258
H27 H 0.431645 0.824369 -0.080494
H28 H 0.246335 0.634704 0.047455
H29 H 0.254427 0.751685 0.140601
H30 H 0.114201 0.763318 -0.014459
H31 H 1.255568 1.061591 0.268904
H32 H 0.797887 0.693640 0.367942
H33 H 0.787974 0.833939 0.427431
H34 H 0.614668 0.733821 0.361008
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_5 
# Energy:          -140.019244 kcals/mol/atom
# VASP Energy:      -18869.68408 kcals/mole
# vdW  Energy:      -172.9416954 kcals/mole
# Corrected Energy: -19042.61718 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_05_P21-C.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.664833
_cell_length_b 14.811225
_cell_length_c 15.909078
_cell_angle_alpha 90.000000
_cell_angle_beta 146.713462
_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 0.303573 0.059477 0.004213
C2 C 0.277287 0.162342 -0.007802
C3 C 0.547587 0.197674 0.144796
N4 N 0.654803 0.121971 0.249381
C5 C 0.499981 0.037622 0.172005
O6 O 0.861449 0.128350 0.396596
C7 C 0.664097 -0.044427 0.235691
C8 C 0.379290 0.028150 0.198138
C9 C 0.692513 0.208373 0.135666
C10 C 0.881916 0.148856 0.205955
H11 H 0.940698 0.094109 0.277011
C12 C 0.999357 0.158279 0.187669
H13 H 1.144517 0.110897 0.241562
C14 C 0.931132 0.228510 0.098733
O15 O 1.048437 0.234711 0.082453
C16 C 0.744231 0.289544 0.029605
H17 H 0.690154 0.344585 -0.039466
C18 C 0.627849 0.278896 0.048215
H19 H 0.480032 0.326150 -0.009095
C20 C 0.548892 0.284786 0.197282
H21 H 0.124996 0.024683 -0.074618
H22 H 0.373463 0.036735 -0.021660
H23 H 0.197244 0.189606 -0.106545
H24 H 0.156791 0.183907 -0.016658
H25 H 0.810647 -0.053217 0.357954
H26 H 0.546525 -0.105314 0.174379
H27 H 0.755295 -0.037704 0.220463
H28 H 0.526771 0.021478 0.321031
H29 H 0.261148 0.086704 0.153214
H30 H 0.262665 -0.032977 0.140356
H31 H 0.971299 0.283983 0.008617
H32 H 0.740790 0.309971 0.304180
H33 H 0.439800 0.336868 0.109172
H34 H 0.459790 0.273327 0.213270
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_6 
# Energy:          -140.0237047 kcals/mol/atom
# VASP Energy:      -18865.88004 kcals/mole
# vdW  Energy:      -177.2952868 kcals/mole
# Corrected Energy: -19043.22384 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_06_P21-C.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_6
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 9.330252
_cell_length_b 13.596722
_cell_length_c 13.011309
_cell_angle_alpha 90.000000
_cell_angle_beta 133.525994
_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 0.350923 0.302870 0.015732
C2 C 0.456279 0.390289 0.118541
C3 C 0.674227 0.357469 0.240174
N4 N 0.655980 0.248356 0.226104
C5 C 0.451109 0.211037 0.109830
O6 O 0.802432 0.192648 0.323707
C7 C 0.449327 0.123430 0.035829
C8 C 0.366044 0.181809 0.173168
C9 C 0.808505 0.393732 0.219763
C10 C 0.857792 0.334824 0.159515
H11 H 0.802988 0.259651 0.128275
C12 C 0.976100 0.369825 0.138400
H13 H 1.009771 0.323677 0.088997
C14 C 1.050349 0.465936 0.178238
O15 O 1.171511 0.496095 0.161190
C16 C 1.000087 0.526305 0.236859
H17 H 1.055160 0.601481 0.266852
C18 C 0.880670 0.490307 0.256450
H19 H 0.843454 0.539398 0.301263
C20 C 0.756099 0.384956 0.386803
H21 H 0.191645 0.302628 -0.047870
H22 H 0.372066 0.304125 -0.057559
H23 H 0.445652 0.457114 0.066657
H24 H 0.389723 0.407008 0.160502
H25 H 0.525469 0.059613 0.106219
H26 H 0.295924 0.102436 -0.055695
H27 H 0.519542 0.142243 -0.002922
H28 H 0.460947 0.126703 0.256943
H29 H 0.352745 0.245399 0.218008
H30 H 0.218147 0.150500 0.088921
H31 H 1.191658 0.568966 0.174284
H32 H 0.902856 0.352678 0.470386
H33 H 0.767175 0.464808 0.400858
H34 H 0.657454 0.357630 0.398555
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_7 
# Energy:          -140.0139892 kcals/mol/atom
# VASP Energy:      -18871.50709 kcals/mole
# vdW  Energy:      -170.3777048 kcals/mole
# Corrected Energy: -19041.90254 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_07_PNA21.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_7
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 13.879815
_cell_length_b 7.754188
_cell_length_c 11.547392
_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 0.148998 0.319672 0.919763
C2 C 0.240044 0.297318 0.993002
C3 C 0.231739 0.115065 1.046406
N4 N 0.175813 0.025153 0.953881
C5 C 0.128046 0.141034 0.867938
C6 C 0.020328 0.100409 0.862123
C7 C 0.175866 0.112968 0.749819
C8 C 0.169937 0.113999 1.157394
C9 C 0.330374 0.034263 1.065834
C10 C 0.371619 -0.083072 0.988104
H11 H 0.330852 -0.126129 0.913053
C12 C 0.463754 -0.149476 1.005801
H13 H 0.494569 -0.241958 0.945307
C14 C 0.517991 -0.098266 1.102293
O15 O 0.608017 -0.158898 1.124673
C16 C 0.478266 0.021215 1.179698
H17 H 0.519888 0.060287 1.255165
C18 C 0.385925 0.085667 1.161305
H19 H 0.357465 0.177819 1.223850
O20 O 0.160886 -0.139010 0.951643
H21 H 0.088235 0.360223 0.973912
H22 H 0.157994 0.416782 0.851952
H23 H 0.304830 0.302740 0.938622
H24 H 0.246521 0.396582 1.059971
H25 H 0.008182 -0.029393 0.827438
H26 H -0.013056 0.109439 0.948061
H27 H -0.015146 0.193166 0.804558
H28 H 0.253018 0.142570 0.751669
H29 H 0.166998 -0.021917 0.723172
H30 H 0.141467 0.195278 0.684654
H31 H 0.156393 -0.018664 1.185785
H32 H 0.206834 0.182840 1.227424
H33 H 0.100677 0.178163 1.142118
H34 H 0.630181 -0.239319 1.061948
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_8 
# Energy:          -140.0486119 kcals/mol/atom
# VASP Energy:      -18874.92546 kcals/mole
# vdW  Energy:      -171.380976 kcals/mole
# Corrected Energy: -19046.61122 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_08_PNA21.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 13.312160
_cell_length_b 8.381295
_cell_length_c 11.095882
_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 0.803633 0.711226 0.902944
C2 C 0.787782 0.725253 1.039346
C3 C 0.784278 0.906378 1.066448
N4 N 0.837612 0.972488 0.959573
C5 C 0.872328 0.851796 0.870252
O6 O 0.865116 1.119625 0.950630
C7 C 0.856607 0.914808 0.742764
C8 C 0.984066 0.817052 0.894647
C9 C 0.676848 0.970843 1.072307
C10 C 0.639026 1.082255 0.990205
H11 H 0.686636 1.126048 0.917702
C12 C 0.541509 1.141664 1.000168
H13 H 0.513847 1.230769 0.936873
C14 C 0.478915 1.090145 1.093957
O15 O 0.384027 1.146309 1.110414
C16 C 0.515329 0.976099 1.175569
H17 H 0.467222 0.937035 1.249200
C18 C 0.612774 0.917982 1.164497
H19 H 0.638987 0.830313 1.230059
C20 C 0.842702 0.948823 1.181511
H21 H 0.837024 0.596824 0.877200
H22 H 0.732023 0.724141 0.854811
H23 H 0.719184 0.665452 1.069382
H24 H 0.850827 0.670982 1.087828
H25 H 0.900811 1.023570 0.728254
H26 H 0.881211 0.824738 0.677540
H27 H 0.777112 0.940486 0.725772
H28 H 1.027127 0.928588 0.891589
H29 H 0.995588 0.761090 0.982905
H30 H 1.013379 0.736240 0.825469
H31 H 0.370466 1.236472 1.053287
H32 H 0.844885 1.077987 1.195858
H33 H 0.806214 0.893822 1.259769
H34 H 0.919899 0.903654 1.175828
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_9 
# Energy:          -139.9629514 kcals/mol/atom
# VASP Energy:      -18867.82844 kcals/mole
# vdW  Energy:      -167.0164565 kcals/mole
# Corrected Energy: -19034.96139 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_09_P21-C.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 7.412337
_cell_length_b 12.268155
_cell_length_c 15.961594
_cell_angle_alpha 90.000000
_cell_angle_beta 118.889117
_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 0.888682 0.238561 1.103451
C2 C 0.980272 0.291920 1.045598
C3 C 0.828183 0.263642 0.940324
N4 N 0.630708 0.257172 0.943626
C5 C 0.654232 0.253105 1.042168
C6 C 0.531054 0.158207 1.050763
C7 C 0.579875 0.361815 1.062442
C8 C 0.868492 0.149689 0.912420
C9 C 0.822329 0.351666 0.871797
C10 C 0.670112 0.432500 0.835242
H11 H 0.544777 0.431243 0.852333
C12 C 0.673778 0.514633 0.775754
H13 H 0.554399 0.576988 0.747720
C14 C 0.831500 0.518170 0.751343
O15 O 0.839203 0.594437 0.691164
C16 C 0.988196 0.439895 0.789834
H17 H 1.112854 0.442756 0.772207
C18 C 0.981781 0.357751 0.848445
H19 H 1.104810 0.297458 0.875665
O20 O 0.456723 0.243776 0.867123
H21 H 0.925668 0.151296 1.113532
H22 H 0.946500 0.274972 1.174435
H23 H 0.988895 0.380696 1.054852
H24 H 1.136067 0.262788 1.066481
H25 H 0.365901 0.167856 1.001385
H26 H 0.582037 0.080396 1.035536
H27 H 0.554412 0.154791 1.123999
H28 H 0.673061 0.430248 1.060703
H29 H 0.418142 0.376655 1.009798
H30 H 0.592830 0.358651 1.133839
H31 H 0.742983 0.127039 0.841839
H32 H 1.011454 0.147508 0.908311
H33 H 0.878127 0.088473 0.964552
H34 H 0.718897 0.645157 0.667098
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 24HTP_R_10 
# Energy:          -140.006905 kcals/mol/atom
# VASP Energy:      -37729.72603 kcals/mole
# vdW  Energy:      -351.8168969 kcals/mole
# Corrected Energy: -38081.87816 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/Nitroxide/CSP_Files/EYABAH/Racemic/Hybrid-pgirard
# File name:       structures/EYABAH_10_PBCA.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_24HTP_R_10
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
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
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z+1/2
8 -x+1/2,y+1/2,z
_cell_length_a 14.671026
_cell_length_b 13.865945
_cell_length_c 11.823266
_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 0.444035 0.728096 0.775636
C2 C 0.535624 0.707945 0.717888
C3 C 0.610340 0.733326 0.805723
N4 N 0.558666 0.797648 0.884492
C5 C 0.461653 0.815537 0.852110
O6 O 0.597600 0.850243 0.960194
C7 C 0.402078 0.818904 0.957671
C8 C 0.456286 0.912037 0.788219
C9 C 0.645326 0.644504 0.868857
C10 C 0.597689 0.604393 0.960169
H11 H 0.535786 0.639185 0.990708
C12 C 0.627540 0.520685 1.013831
H13 H 0.589259 0.490373 1.084300
C14 C 0.707283 0.474514 0.977501
O15 O 0.734262 0.392466 1.031221
C16 C 0.755752 0.514127 0.886467
H17 H 0.818419 0.479702 0.858399
C18 C 0.724563 0.597158 0.833007
H19 H 0.762833 0.623943 0.760796
C20 C 0.687993 0.790543 0.750722
H21 H 0.389789 0.742364 0.714282
H22 H 0.422233 0.666711 0.827699
H23 H 0.542395 0.633493 0.688695
H24 H 0.544232 0.754009 0.643307
H25 H 0.425055 0.876310 1.014581
H26 H 0.331301 0.834020 0.934069
H27 H 0.403106 0.749807 1.002730
H28 H 0.482956 0.970021 0.841992
H29 H 0.495553 0.910355 0.709330
H30 H 0.385262 0.928908 0.767148
H31 H 0.793610 0.369748 0.999112
H32 H 0.741173 0.808534 0.812242
H33 H 0.718428 0.748151 0.682293
H34 H 0.661801 0.857248 0.713218
