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CIF file

# This CIF file was created by the TO_anneal program

data_225_5_1987p_bgbmin.cif
# energy = 0.278808
#FD = 21.51 T-atoms/1000 Angstroms^3

_cell_length_a           35.4723
_cell_length_b           35.4723
_cell_length_c           35.4723
_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 0.32945 0.10751 0.04604
O O_11_1 0.33395, 0.09918, 0.00000
O O_11_2 0.35522, 0.14478, 0.05653
O O_11_3 0.34428, 0.07091, 0.07091
O O_12_1 0.28447, 0.11410, 0.05880
Si Si2 0.25050 0.08907 0.03988
O O_22_1 0.25881, 0.09853, 0.00000
O O_22_2 0.25903, 0.04540, 0.04540
O O_23_1 0.20489, 0.09649, 0.04350
Si Si3 0.18307 0.12665 0.06851
O O_33_1 0.14106, 0.14106, 0.05462
O O_33_2 0.18321, 0.11241, 0.11241
O O_34_1 0.21200, 0.15893, 0.05964
Si Si4 0.24432 0.18498 0.04359
O O_44_1 0.26095, 0.17436, 0.00000
O O_44_2 0.22436, 0.22436, 0.03942
O O_45_1 0.27062, 0.18670, 0.08182
Si Si5 0.25337 0.19003 0.12588
O O_55_1 0.28292, 0.21708, 0.14783
O O_55_2 0.21217, 0.21217, 0.12538
O O_55_3 0.25073, 0.14893, 0.14893

_iza_sc_Energy_eV_TO2 = 0.278808

_iza_sc_FrameworkDensity = 21.508103

_iza_sc_avgTD10 = 837.200

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 73 102 136 176 225 282 345 410 474 538 
1 4 9 18 31 48 72 100 133 174 218 264 314 372 441 521 
1 4 10 19 32 52 78 108 138 169 207 254 312 377 446 516 
1 4 9 18 32 51 76 105 140 182 227 278 334 392 459 538 
1 4 10 20 34 53 77 108 147 193 246 302 362 426 493 563

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.10
4.4.4.6.8.10
4.4.6.6.6.8_{2}
4.6.4.6.4.8
4.6.4.6.6.8
# Graph Descriptor
# 225
# 5
# 0 0 0 0 0 
# 16
# 0 54 0
# 0 75 0
# 0 89 0
# 0 0 1
# 1 54 1
# 1 89 1
# 1 0 2
# 2 76 2
# 2 89 2
# 2 0 3
# 3 54 3
# 3 76 3
# 3 0 4
# 4 75 4
# 4 76 4
# 4 89 4

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225_5_1987p Dupes Run TOTOPOL

CIF file