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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_42319_bgbmin.cif
# energy = 0.004467
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           28.4572
_cell_length_b           28.4572
_cell_length_c           9.6899
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55835 0.22630 0.16389
O O_11_1 0.54666 0.22023 0.00000
O O_11_2 0.61958 0.23917 0.19386
O O_11_3 0.55098 0.27549 0.22313
O O_12_1 0.51557 0.17042 0.23882
Si Si2 0.50858 0.12327 0.34346
O O_22_1 0.51865 0.14621 0.50000
O O_22_2 0.55221 0.10442 0.30558
O O_23_1 0.44748 0.07198 0.32973
Si Si3 0.38641 0.06241 0.34310
O O_33_1 0.37620 0.07512 0.50000
O O_33_2 0.34277 0.00000 0.30503
O O_34_1 0.37921 0.10264 0.23741
Si Si4 0.33325 0.11163 0.16273
O O_44_1 0.33091 0.09754 0.00000
O O_44_2 0.34834 0.17417 0.18186
O O_45_1 0.27480 0.07169 0.23199
Si Si5 0.22907 0.06134 0.34606
O O_55_1 0.25450 0.06952 0.50000
O O_55_2 0.20760 0.10380 0.32196
O O_55_3 0.17866 0.00000 0.33035

_iza_sc_Energy_eV_TO2 = 0.004467

_iza_sc_FrameworkDensity = 17.658149

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 72 98 128 161 197 239 289 342 392 443 
1 4 9 19 35 52 71 96 125 159 200 243 285 332 390 454 
1 4 10 21 36 54 75 98 127 163 200 239 285 336 390 449 
1 4 10 21 35 51 74 103 131 159 195 241 291 340 390 444 
1 4 9 17 30 49 72 99 132 168 204 242 286 335 385 439

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.6.8
4.4.4.8_{2}.8.8
4.6.4.8_{2}.6.8
4.6_{2}.4.8_{3}.8_{2}.8_{3}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 53 28.457227925 9.689921630 0.558354973 0.226301172 0.163886470 0.508575006 0.123267148 0.343460179 0.386408381 0.062412363 0.343100171 0.333245409 0.111625211 0.162730965 0.229069387 0.061342780 0.346061581 0.546659022 0.220233213 0.239169767 0.193861045 0.275492055 0.223126599 0.515570661 0.170424885 0.238816838 0.518647040 0.146212487 0.104420117 0.305579521 0.447478856 0.071980177 0.329728473 0.376196855 0.075122005 0.342769015 0.305033855 0.379206806 0.102642168 0.237407179 0.330907474 0.097544551 0.174170420 0.181857152 0.274795813 0.071686226 0.231987055 0.254500430 0.069517276 0.103798319 0.321958055 0.178657618 0.330353224 0.004467315
# Graph Descriptor
# 191
# 5
# 0 0 0 0 0 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 2
# 2 34 2
# 2 49 2
# 2 0 3
# 3 33 3
# 3 47 3
# 3 0 4
# 4 34 4
# 4 47 4
# 4 49 4

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191_5_42319 Dupes Run TOTOPOL

CIF file