#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_1 
# Energy:          -141.9957739 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace1.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_1
_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 13.450320
_cell_length_b 8.227920
_cell_length_c 16.218719
_cell_angle_alpha 90.000000
_cell_angle_beta 163.637706
_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
C46 C 0.490695 0.748456 1.324023
C47 C 0.489544 0.870195 1.395695
O48 O 0.152972 0.847344 1.169962
C49 C -0.046349 0.740416 0.967284
N50 N 0.135876 0.680789 1.048172
O51 O -0.355460 0.711152 0.742118
C52 C 0.782093 0.620424 1.561352
O53 O 0.781895 0.531759 1.636935
H54 H 0.525028 0.810757 1.291939
H55 H 0.608268 0.440986 1.493574
H56 H 0.502811 0.996812 1.385956
H57 H 0.014235 0.611127 0.906392
H58 H 0.758863 0.537012 1.490178
H59 H 0.698718 0.845689 1.606917
H60 H 1.037313 0.682499 1.758776
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_2 
# Energy:          -141.9818471 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace3.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_2
_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 6.982192
_cell_length_b 8.819298
_cell_length_c 8.510674
_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
C46 C 0.748711 1.036112 0.963446
C47 C 0.651702 0.987879 1.118878
O48 O 0.671479 0.823027 1.126743
C49 C 0.749559 0.772670 0.989797
N50 N 0.795389 0.889120 0.895979
O51 O 0.770984 0.635109 0.963493
C52 C 0.924091 1.138207 0.984907
O53 O 1.060122 1.079370 1.093865
H54 H 0.647499 1.096712 0.886810
H55 H 1.133366 0.993669 1.044958
H56 H 0.498214 1.012765 1.119214
H57 H 0.857144 0.877801 0.786397
H58 H 0.990410 1.158135 0.869331
H59 H 0.720310 1.035962 1.223027
H60 H 0.873848 1.247737 1.030555
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_3 
# Energy:          -141.7476213 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace4.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_3
_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 7.342753
_cell_length_b 9.540297
_cell_length_c 11.161163
_cell_angle_alpha 90.000000
_cell_angle_beta 136.558325
_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
C46 C 0.525374 0.301330 1.278671
C47 C 0.620747 0.390927 1.217468
O48 O 0.380643 0.452685 1.052765
C49 C 0.167376 0.384118 0.996889
N50 N 0.242814 0.292752 1.118164
O51 O -0.059111 0.407055 0.850171
C52 C 0.583640 0.368381 1.427676
O53 O 0.864511 0.365030 1.579111
H54 H 0.617697 0.197308 1.319846
H55 H 0.902922 0.390747 1.682383
H56 H 0.714981 0.328004 1.192388
H57 H 0.106756 0.240475 1.105561
H58 H 0.508479 0.476682 1.392955
H59 H 0.754894 0.475594 1.307780
H60 H 0.480841 0.309091 1.449513
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_4 
# Energy:          -141.8084111 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace5.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_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 9.908640
_cell_length_b 8.743306
_cell_length_c 10.379250
_cell_angle_alpha 90.000000
_cell_angle_beta 142.562553
_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
C46 C 0.722305 0.304626 1.826377
C47 C 0.536494 0.221747 1.760172
O48 O 0.566858 0.060056 1.753276
C49 C 0.703108 0.047866 1.751866
N50 N 0.788628 0.185252 1.786844
O51 O 0.732502 -0.077443 1.721350
C52 C 0.914589 0.358336 2.057692
O53 O 0.987154 0.243731 2.200887
H54 H 0.655668 0.404030 1.723840
H55 H 1.084303 0.169700 2.227667
H56 H 0.370758 0.255563 1.601784
H57 H 0.886047 0.205838 1.780999
H58 H 1.053986 0.395701 2.102370
H59 H 0.548954 0.236089 1.873881
H60 H 0.857640 0.456765 2.071353
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_5 
# Energy:          -141.9326823 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace6.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
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 13.912684
_cell_length_b 9.371686
_cell_length_c 6.363245
_cell_angle_alpha 90.000000
_cell_angle_beta 141.737737
_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
C46 C 2.004759 0.273746 1.932553
C47 C 1.852458 0.195619 1.613783
O48 O 1.885274 0.044070 1.692551
C49 C 2.038167 0.027064 2.003807
N50 N 2.108047 0.153872 2.148434
O51 O 2.095694 -0.093639 2.120831
C52 C 1.993076 0.374255 2.101765
O53 O 1.928358 0.309685 2.173797
H54 H 2.046371 0.337212 1.869789
H55 H 1.993672 0.228150 2.336958
H56 H 1.816911 0.215027 1.390355
H57 H 2.227472 0.164466 2.361258
H58 H 2.109596 0.417573 2.334763
H59 H 1.757345 0.222695 1.556432
H60 H 1.917491 0.464127 1.929382
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_6 
# Energy:          -141.7892661 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace7.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_6
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.920844
_cell_length_b 4.628773
_cell_length_c 7.264470
_cell_angle_alpha 73.796432
_cell_angle_beta 88.482848
_cell_angle_gamma 89.591418
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.289647 0.168284 0.300777
C17 C 0.209721 0.123419 0.119732
O18 O 0.028235 0.169242 0.146030
C19 C 0.007170 0.308639 0.285831
N20 N 0.154492 0.333753 0.367460
O21 O -0.135236 0.394177 0.326141
C22 C 0.455422 0.341256 0.264383
O23 O 0.581842 0.152730 0.215343
H24 H 0.310234 -0.048564 0.408057
H25 H 0.692026 0.229934 0.242016
H26 H 0.226898 -0.100808 0.101567
H27 H 0.157921 0.410814 0.487642
H28 H 0.440932 0.553000 0.149328
H29 H 0.251887 0.292172 -0.011349
H30 H 0.487893 0.399992 0.396139
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_7 
# Energy:          -141.9819707 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace8.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_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 6.977028
_cell_length_b 8.802306
_cell_length_c 8.511363
_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
C46 C 0.249719 1.963837 1.074745
C47 C 0.153178 2.011962 0.919036
O48 O 0.173107 2.177114 0.910955
C49 C 0.251131 2.227717 1.047877
N50 N 0.296927 2.111163 1.141846
O51 O 0.272624 2.365560 1.074047
C52 C 0.424837 1.861052 1.053838
O53 O 0.561330 1.919263 0.944766
H54 H 0.148019 1.903605 1.151410
H55 H 0.634691 2.005311 0.993258
H56 H -0.000425 1.987077 0.918366
H57 H 0.357885 2.122698 1.251720
H58 H 0.490990 1.841350 1.169533
H59 H 0.222142 1.963637 0.815114
H60 H 0.374193 1.751271 1.008591
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_8 
# Energy:          -141.7671977 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace9.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_8
_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 7.927975
_cell_length_b 14.495426
_cell_length_c 9.172165
_cell_angle_alpha 90.000000
_cell_angle_beta 150.981687
_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
C46 C -0.213911 0.400005 1.072127
C47 C -0.234096 0.308708 0.972290
O48 O -0.005290 0.323053 1.019167
C49 C 0.213366 0.393488 1.217066
N50 N 0.121903 0.434001 1.274055
O51 O 0.458851 0.414086 1.320215
C52 C -0.224816 0.390725 1.228723
O53 O -0.567558 0.364036 1.011216
H54 H -0.421775 0.447445 0.880686
H55 H -0.582973 0.375071 1.105826
H56 H -0.492044 0.291938 0.735736
H57 H 0.241934 0.493842 1.399201
H58 H -0.029498 0.340268 1.413273
H59 H -0.129336 0.250394 1.113887
H60 H -0.157288 0.458205 1.327405
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_9 
# Energy:          -141.7706715 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace10.cif
# Job no:          job10
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_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 14.195216
_cell_length_b 7.926280
_cell_length_c 14.647750
_cell_angle_alpha 90.000000
_cell_angle_beta 161.778423
_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
C46 C 0.651511 0.718963 1.054592
C47 C 0.617476 0.798776 0.927926
O48 O 0.672403 0.979396 0.992969
C49 C 0.807423 0.998865 1.199466
N50 N 0.817358 0.852205 1.254384
O51 O 0.902748 1.139373 1.312457
C52 C 0.821637 0.552586 1.212846
O53 O 0.642321 0.428184 1.003402
H54 H 0.430462 0.700733 0.883572
H55 H 0.727946 0.317421 1.099295
H56 H 0.393739 0.786079 0.692155
H57 H 0.895825 0.846194 1.392857
H58 H 1.042340 0.567336 1.382415
H59 H 0.786376 0.752536 1.034811
H60 H 0.861546 0.518247 1.321497
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_10 
# Energy:          -141.8089558 kcals/mol/atom
# VASP Energy:      -8422.131468 kcals/mole
# vdW  Energy:      -86.40609028 kcals/mole
# Corrected Energy: -8508.537348 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace11.cif
# Job no:          job11
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_10
_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 25.313814
_cell_length_b 7.323289
_cell_length_c 18.230229
_cell_angle_alpha 90.000000
_cell_angle_beta 171.011199
_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
C46 C -0.131476 0.259768 1.159508
C47 C -0.323470 0.186851 0.963806
O48 O -0.178109 0.005932 1.177441
C49 C 0.107660 -0.011430 1.529297
N50 N 0.151438 0.132113 1.544881
O51 O 0.296079 -0.147557 1.793992
C52 C -0.017659 0.457771 1.320155
O53 O 0.179644 0.487340 1.654993
H54 H -0.288757 0.244573 0.894294
H55 H 0.221071 0.620172 1.713943
H56 H -0.593161 0.168305 0.583647
H57 H 0.350172 0.141021 1.780681
H58 H 0.129846 0.489395 1.472569
H59 H -0.278645 0.270518 1.074071
H60 H -0.244475 0.545060 1.008248
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_11 
# Energy:          -141.8301214 kcals/mol/atom
# VASP Energy:      -8421.050289 kcals/mole
# vdW  Energy:      -88.75011789 kcals/mole
# Corrected Energy: -8509.807285 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace12.cif
# Job no:          job12
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_11
_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 15.266658
_cell_length_b 8.166069
_cell_length_c 12.801646
_cell_angle_alpha 90.000000
_cell_angle_beta 161.203691
_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
C46 C 0.726120 0.266930 1.397659
C47 C 0.849987 0.356180 1.442903
O48 O 0.641120 0.349292 1.126135
C49 C 0.444035 0.241780 0.934374
N50 N 0.504609 0.178195 1.096890
O51 O 0.244364 0.215670 0.652475
C52 C 0.609422 0.381080 1.349745
O53 O 0.813170 0.475666 1.632434
H54 H 0.874889 0.182180 1.599625
H55 H 0.965053 0.403560 1.826881
H56 H 1.030291 0.293829 1.616216
H57 H 0.372796 0.101310 0.987872
H58 H 0.472707 0.469621 1.157745
H59 H 0.894444 0.485156 1.508968
H60 H 0.490421 0.308171 1.271475
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_12 
# Energy:          -141.8085530 kcals/mol/atom
# VASP Energy:      -8418.410426 kcals/mole
# vdW  Energy:      -90.10115561 kcals/mole
# Corrected Energy: -8508.513183 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace13.cif
# Job no:          job13
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_12
_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 15.985953
_cell_length_b 4.554710
_cell_length_c 14.115679
_cell_angle_alpha 90.000000
_cell_angle_beta 150.252040
_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
C46 C 0.708293 0.087604 1.310796
C47 C 0.788832 -0.034304 1.480797
O48 O 0.970546 0.004963 1.645102
C49 C 0.991230 0.211564 1.597339
N50 N 0.842593 0.285979 1.412138
O51 O 1.133882 0.307565 1.717420
C52 C 0.540557 0.241992 1.161410
O53 O 0.416389 0.022086 1.057348
H54 H 0.689915 -0.086198 1.239602
H55 H 0.305993 0.110430 0.932724
H56 H 0.765791 -0.267159 1.470344
H57 H 0.839537 0.415571 1.349199
H58 H 0.550659 0.397585 1.230954
H59 H 0.753003 0.094331 1.508163
H60 H 0.508562 0.368029 1.065774
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_13 
# Energy:          -141.8224343 kcals/mol/atom
# VASP Energy:      -8420.053684 kcals/mole
# vdW  Energy:      -89.28674487 kcals/mole
# Corrected Energy: -8509.346059 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace14.cif
# Job no:          job14
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_13
_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 14.568105
_cell_length_b 4.428165
_cell_length_c 7.931615
_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
C46 C 0.847836 1.285754 1.948511
C47 C 0.946064 1.371219 2.004250
O48 O 0.951364 1.283730 2.182045
C49 C 0.875851 1.117888 2.221839
N50 N 0.819159 1.093742 2.088429
O51 O 0.865209 1.008457 2.364607
C52 C 0.841285 1.119061 1.781055
O53 O 0.854376 1.333010 1.647632
H54 H 0.803352 1.486093 1.941259
H55 H 0.865688 1.217264 1.541835
H56 H 0.960400 1.612760 1.996668
H57 H 0.752800 1.011785 2.104052
H58 H 0.892939 0.938449 1.773536
H59 H 0.999437 1.246581 1.936104
H60 H 0.772684 1.014862 1.772519
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_14 
# Energy:          -141.8385947 kcals/mol/atom
# VASP Energy:      -16852.66316 kcals/mole
# vdW  Energy:      -167.8984658 kcals/mole
# Corrected Energy: -17020.63136 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace15.cif
# Job no:          job15
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_14
_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 13.007123
_cell_length_b 8.559211
_cell_length_c 9.815156
_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
C106 C 0.343044 2.026604 0.259480
C107 C 0.249536 1.975062 0.174035
O108 O 0.281603 1.994516 0.032296
C109 C 0.370258 2.080536 0.028922
N110 N 0.403362 2.107757 0.156338
O111 O 0.407038 2.123646 -0.081079
C112 C 0.402898 1.891976 0.324069
O113 O 0.432531 1.775213 0.227260
H114 H 0.320117 2.107313 0.340666
H115 H 0.483921 1.820532 0.163171
H116 H 0.182226 2.049401 0.191400
H117 H 0.471496 2.163002 0.180503
H118 H 0.470966 1.939496 0.377061
H119 H 0.229039 1.852529 0.189047
H120 H 0.354082 1.834340 0.400087
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_15 
# Energy:          -141.7311857 kcals/mol/atom
# VASP Energy:      -8418.155104 kcals/mole
# vdW  Energy:      -85.72023904 kcals/mole
# Corrected Energy: -8503.875347 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace16.cif
# Job no:          job16
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_15
_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 7.886959
_cell_length_b 7.584560
_cell_length_c 8.847889
_cell_angle_alpha 90.000000
_cell_angle_beta 92.594606
_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
C46 C 0.294927 0.975701 1.771101
C47 C 0.220754 0.861096 1.895513
O48 O 0.037800 0.855336 1.858941
C49 C 0.010269 0.914002 1.714915
N50 N 0.154308 0.973012 1.658061
O51 O -0.134360 0.909380 1.651928
C52 C 0.456406 0.901992 1.707621
O53 O 0.587213 0.899917 1.824026
H54 H 0.318114 1.110539 1.812259
H55 H 0.696030 0.893457 1.772382
H56 H 0.241325 0.916661 2.008562
H57 H 0.153905 1.033839 1.553974
H58 H 0.430925 0.768171 1.662782
H59 H 0.267432 0.724997 1.892198
H60 H 0.492313 0.986338 1.612749
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_16 
# Energy:          -141.7734982 kcals/mol/atom
# VASP Energy:      -8424.871577 kcals/mole
# vdW  Energy:      -81.54158044 kcals/mole
# Corrected Energy: -8506.409893 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace17.cif
# Job no:          job17
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_16
_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 32.993739
_cell_length_b 5.561318
_cell_length_c 28.474297
_cell_angle_alpha 90.000000
_cell_angle_beta 173.894521
_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
C46 C 0.664329 0.078604 1.042192
C47 C 0.829341 0.287128 1.261690
O48 O 0.939660 0.470192 1.354223
C49 C 0.781364 0.411746 1.130019
N50 N 0.606654 0.198226 0.930737
O51 O 0.808166 0.549795 1.126471
C52 C 0.292304 -0.020714 0.633003
O53 O 0.362848 -0.113612 0.759962
H54 H 0.871932 -0.068402 1.277850
H55 H 0.161575 -0.234030 0.534730
H56 H 1.084234 0.238109 1.575254
H57 H 0.484905 0.120179 0.761317
H58 H 0.078894 0.125752 0.388041
H59 H 0.614140 0.368440 1.036781
H60 H 0.184173 -0.161709 0.484685
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_17 
# Energy:          -141.9129015 kcals/mol/atom
# VASP Energy:      -8426.230307 kcals/mole
# vdW  Energy:      -88.54305462 kcals/mole
# Corrected Energy: -8514.773356 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace18.cif
# Job no:          job18
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_17
_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 7.318625
_cell_length_b 9.549921
_cell_length_c 8.528523
_cell_angle_alpha 90.000000
_cell_angle_beta 118.353137
_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
C46 C 0.283033 0.394990 1.217372
C47 C 0.157546 0.279523 1.081761
O48 O 0.135387 0.328057 0.911321
C49 C 0.202196 0.463527 0.928696
N50 N 0.281672 0.505419 1.098835
O51 O 0.182932 0.529688 0.796583
C52 C 0.503159 0.350188 1.352490
O53 O 0.607416 0.276738 1.272084
H54 H 0.201307 0.429604 1.290290
H55 H 0.687133 0.344849 1.238854
H56 H 0.002258 0.265557 1.067703
H57 H 0.320259 0.608318 1.139861
H58 H 0.593765 0.442838 1.424224
H59 H 0.237440 0.178598 1.112147
H60 H 0.493579 0.280464 1.450693
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_18 
# Energy:          -141.9049817 kcals/mol/atom
# VASP Energy:      -16845.83159 kcals/mole
# vdW  Energy:      -182.7270001 kcals/mole
# Corrected Energy: -17028.59385 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace19.cif
# Job no:          job19
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_18
_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 10.391986
_cell_length_b 10.695752
_cell_length_c 9.111096
_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
C106 C 0.426252 1.894783 0.267765
C107 C 0.367448 1.762357 0.257043
O108 O 0.443974 1.683787 0.355080
C109 C 0.544151 1.752749 0.408043
N110 N 0.542762 1.868705 0.351272
O111 O 0.622144 1.708097 0.496697
C112 C 0.339569 1.990270 0.344595
O113 O 0.312237 1.957764 0.493493
H114 H 0.450331 1.930838 0.158248
H115 H 0.235058 1.902914 0.498714
H116 H 0.374035 1.722875 0.146628
H117 H 0.602140 1.937066 0.394134
H118 H 0.387956 2.081515 0.346239
H119 H 0.267910 1.758728 0.295983
H120 H 0.250237 2.000770 0.281371
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_19 
# Energy:          -141.8386061 kcals/mol/atom
# VASP Energy:      -16840.77916 kcals/mole
# vdW  Energy:      -179.8550298 kcals/mole
# Corrected Energy: -17020.63273 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace20.cif
# Job no:          job20
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_19
_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 6.628930
_cell_length_b 17.195847
_cell_length_c 9.105331
_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
C106 C 0.666295 1.628461 0.967812
C107 C 0.603937 1.634409 1.130856
O108 O 0.671963 1.562032 1.198569
C109 C 0.733214 1.512029 1.090736
N110 N 0.720650 1.546529 0.959135
O111 O 0.786672 1.445169 1.123116
C112 C 0.840989 1.682364 0.926388
O113 O 1.014197 1.670843 1.016219
H114 H 0.537304 1.640605 0.895725
H115 H 1.088072 1.625247 0.976823
H116 H 0.440487 1.637655 1.145853
H117 H 0.765259 1.520086 0.864615
H118 H 0.876845 1.674064 0.809210
H119 H 0.677244 1.682600 1.188092
H120 H 0.787492 1.742234 0.942092
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_20 
# Energy:          -141.9130986 kcals/mol/atom
# VASP Energy:      -8425.830285 kcals/mole
# vdW  Energy:      -88.95186671 kcals/mole
# Corrected Energy: -8514.782176 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace21.cif
# Job no:          job21
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_20
_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 7.310736
_cell_length_b 9.547768
_cell_length_c 8.515060
_cell_angle_alpha 90.000000
_cell_angle_beta 61.484904
_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
C46 C 0.216735 0.105195 1.217302
C47 C 0.342572 0.220729 1.081229
O48 O 0.365482 0.172052 0.910278
C49 C 0.298511 0.036563 0.927820
N50 N 0.218266 -0.005257 1.098511
O51 O 0.318320 -0.029683 0.795329
C52 C -0.004011 0.149960 1.353097
O53 O -0.108366 0.223340 1.272651
H54 H 0.298555 0.070591 1.290213
H55 H -0.188294 0.155170 1.239616
H56 H 0.498046 0.234939 1.067083
H57 H 0.179961 -0.108239 1.139626
H58 H -0.094883 0.057298 1.425184
H59 H 0.262247 0.321588 1.111670
H60 H 0.005423 0.219729 1.451481
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_21 
# Energy:          -141.7174784 kcals/mol/atom
# VASP Energy:      -8416.846922 kcals/mole
# vdW  Energy:      -86.20166543 kcals/mole
# Corrected Energy: -8503.048576 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace22.cif
# Job no:          job22
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_21
_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 9.333351
_cell_length_b 7.468682
_cell_length_c 15.961076
_cell_angle_alpha 90.000000
_cell_angle_beta 151.766100
_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
C46 C 0.156960 0.300758 1.471121
C47 C 0.129985 0.102781 1.432522
O48 O 0.180430 0.101554 1.367658
C49 C 0.322971 0.256373 1.420653
N50 N 0.340656 0.366323 1.496362
O51 O 0.420042 0.284212 1.398543
C52 C 0.305408 0.334922 1.631999
O53 O 0.101430 0.274390 1.590002
H54 H -0.066463 0.366830 1.355433
H55 H 0.212993 0.266670 1.701072
H56 H -0.091022 0.043738 1.330921
H57 H 0.402972 0.498986 1.521881
H58 H 0.525337 0.265208 1.748817
H59 H 0.306956 0.019868 1.552285
H60 H 0.347784 0.480105 1.659384
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_22 
# Energy:          -141.7383298 kcals/mol/atom
# VASP Energy:      -8421.928134 kcals/mole
# vdW  Energy:      -82.34437946 kcals/mole
# Corrected Energy: -8504.299786 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace23.cif
# Job no:          job23
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_22
_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 4.653221
_cell_length_b 14.763849
_cell_length_c 8.967589
_cell_angle_alpha 90.000000
_cell_angle_beta 117.007274
_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
C46 C 0.130703 0.367056 1.153728
C47 C 0.325870 0.394699 1.339654
O48 O 0.165182 0.476036 1.359822
C49 C -0.109230 0.489606 1.217310
N50 N -0.144212 0.427910 1.100603
O51 O -0.298871 0.552491 1.203620
C52 C 0.030397 0.267763 1.127385
O53 O 0.315520 0.216102 1.168387
H54 H 0.267618 0.380929 1.083323
H55 H 0.282518 0.154196 1.199949
H56 H 0.575599 0.413508 1.375601
H57 H -0.337444 0.431128 0.982460
H58 H -0.086592 0.249412 1.205992
H59 H 0.318583 0.343259 1.426244
H60 H -0.148944 0.257657 0.995388
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_23 
# Energy:          -141.7735458 kcals/mol/atom
# VASP Energy:      -8418.146806 kcals/mole
# vdW  Energy:      -88.24953122 kcals/mole
# Corrected Energy: -8506.412699 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace24.cif
# Job no:          job24
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_23
_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 5.099530
_cell_length_b 15.761281
_cell_length_c 9.918288
_cell_angle_alpha 90.000000
_cell_angle_beta 138.993233
_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
C46 C 0.840188 0.599938 1.778638
C47 C 0.779818 0.654844 1.627479
O48 O 0.358012 0.645132 1.427859
C49 C 0.194097 0.585457 1.444223
N50 N 0.461731 0.554081 1.635667
O51 O -0.165247 0.564893 1.292981
C52 C 0.908764 0.652198 1.933833
O53 O 1.282101 0.695044 2.072879
H54 H 1.090617 0.555651 1.861896
H55 H 1.493781 0.651318 2.155422
H56 H 0.955348 0.632762 1.609452
H57 H 0.377395 0.510178 1.675009
H58 H 0.674503 0.700744 1.851314
H59 H 0.837319 0.722134 1.667723
H60 H 0.889795 0.610418 2.015716
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_24 
# Energy:          -141.7682829 kcals/mol/atom
# VASP Energy:      -16836.20598 kcals/mole
# vdW  Energy:      -176.0486202 kcals/mole
# Corrected Energy: -17012.19387 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace25.cif
# Job no:          job25
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 20.312165
_cell_length_b 4.470900
_cell_length_c 16.142517
_cell_angle_alpha 90.000000
_cell_angle_beta 135.133152
_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
C106 C 1.406192 0.473392 2.005994
C107 C 1.353929 0.654326 1.892696
O108 O 1.257468 0.674797 1.836350
C109 C 1.246652 0.483891 1.891105
N110 N 1.327585 0.348222 1.982287
O111 O 1.168816 0.449223 1.855096
C112 C 1.469180 0.655747 2.119432
O113 O 1.533034 0.826110 2.128139
H114 H 1.447370 0.295254 2.013572
H115 H 1.581604 0.904490 2.209407
H116 H 1.352861 0.536132 1.832414
H117 H 1.333875 0.231668 2.042705
H118 H 1.425800 0.799941 2.120692
H119 H 1.380824 0.880949 1.908636
H120 H 1.506851 0.497712 2.193328
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay MArcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_R_25 
# Energy:          -141.8193252 kcals/mol/atom
# VASP Energy:      -8424.440718 kcals/mole
# vdW  Energy:      -84.70212431 kcals/mole
# Corrected Energy: -8509.159511 kcals/mole
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-race/Hybrid
# File name:       structures/4OHrace26.cif
# Job no:          job26
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_R_25
_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 4.714775
_cell_length_b 16.872780
_cell_length_c 8.317535
_cell_angle_alpha 90.000000
_cell_angle_beta 125.504882
_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
C46 C 0.401058 0.387363 1.276529
C47 C 0.368463 0.301737 1.201582
O48 O 0.443100 0.306848 1.053887
C49 C 0.461005 0.384346 1.017999
N50 N 0.415736 0.431462 1.130618
O51 O 0.514849 0.404234 0.892941
C52 C 0.720563 0.401023 1.486731
O53 O 1.025116 0.377218 1.501845
H54 H 0.171044 0.403768 1.271479
H55 H 1.221643 0.381319 1.642943
H56 H 0.105847 0.277496 1.128584
H57 H 0.435573 0.492435 1.127746
H58 H 0.734797 0.464321 1.524599
H59 H 0.558617 0.261364 1.317252
H60 H 0.686375 0.366381 1.586832
