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CIF file

# This CIF file was created by TO_anneal version 1.006

data_202_2_31854_bgbmin.cif
# energy = 0.051812
#FD = 16.57 T-atoms/1000 Angstroms^3

_cell_length_a           13.4147
_cell_length_b           13.4147
_cell_length_c           13.4147
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m -3'
_symmetry_Int_Tables_number 202

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38731 0.11269 0.11269
O O_11_1 0.38807 0.15635 0.00000
O O_12_1 0.31949 0.18051 0.18051
Si Si2 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.051812

_iza_sc_FrameworkDensity = 16.569948

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 5 13.414658190 0.112686828 0.388065998 0.156350023 0.180505030 0.051812211
# Graph Descriptor
# 202
# 2
# 5 12 
# 2
# 0 57 0
# 0 0 1

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202_2_31854 Dupes Run TOTOPOL

CIF file