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CIF file

# This CIF file was created by TO_anneal version 1.014

data_225_5_20368_bgbmin.cif
# energy = 0.262239
#FD = 14.17 T-atoms/1000 Angstroms^3

_cell_length_a           31.6222
_cell_length_b           31.6222
_cell_length_c           31.6222
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27264 0.11947 0.04373
O O_11_1 0.24315 0.11513 0.00000
O O_11_2 0.26644 0.08070 0.08070
O O_14_1 0.31834 0.12038 0.02106
O O_15_1 0.26905 0.16848 0.06456
Si Si2 0.45247 0.04753 0.04753
O O_22_1 0.44131 0.05869 0.00000
O O_23_1 0.42552 0.07448 0.07448
Si Si3 0.39796 0.10204 0.10204
O O_34_1 0.36822 0.13178 0.07546
Si Si4 0.36637 0.13363 0.02985
O O_44_1 0.39592 0.10408 0.00000
Si Si5 0.28390 0.21610 0.05007
O O_55_1 0.25000 0.25000 0.06821
O O_55_2 0.28215 0.21785 0.00000

_iza_sc_Energy_eV_TO2 = 0.262239

_iza_sc_FrameworkDensity = 14.167798

_iza_sc_avgTD10 = 613.214

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 38 56 81 104 127 160 200 242 287 324 369 
1 4 9 19 31 33 30 39 69 123 183 219 237 261 282 300 
1 4 12 15 22 37 42 57 84 126 168 210 234 261 294 312 
1 4 9 17 24 31 48 71 96 129 167 201 235 268 302 339 
1 4 8 15 28 45 60 77 100 135 178 209 237 281 342 395

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.9
4.6.4.6.4.6
5.6.5.6.5.6
4.5.4.5.4.6
4.4.4.12.4.12

#MMJT_TO_anneal_parms 27 31.622185451 0.272643704 0.119470870 0.043729357 0.047528407 0.102041605 0.133632392 0.029852398 0.216099944 0.050073076 0.243149808 0.115127861 0.266439647 0.080695480 0.318343338 0.120383800 0.021059359 0.269047964 0.168481455 0.064561172 0.058689656 0.074475489 0.131782576 0.075457163 0.104077286 0.068211173 0.217847725 0.262239491
# Graph Descriptor
# 225
# 5
# 0 4 4 11 11 
# 10
# 0 54 0
# 0 89 0
# 0 0 3
# 0 0 4
# 1 32 1
# 1 0 2
# 2 0 3
# 3 32 3
# 4 3 4
# 4 32 4

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225_5_20368 Dupes Run TOTOPOL

CIF file