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CIF file

# This CIF file was created by TO_anneal version 1.007

data_204_1_5_bgbmin.cif
# energy = 0.006632
#FD = 14.46 T-atoms/1000 Angstroms^3

_cell_length_a           14.9157
_cell_length_b           14.9157
_cell_length_c           14.9157
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3'
_symmetry_Int_Tables_number 204

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39490 0.25009 0.10516
O O_11_1 0.37807 0.22942 0.00000
O O_11_2 0.50000 0.27083 0.12225
O O_11_3 0.36466 0.16378 0.16368

_iza_sc_Energy_eV_TO2 = 0.006632

_iza_sc_FrameworkDensity = 14.464612

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8

#MMJT_TO_anneal_parms 11 14.915740425 0.394897547 0.250088893 0.105158214 0.378066610 0.229422871 0.270831755 0.122254066 0.364663526 0.163777992 0.163682906 0.006632424
# Graph Descriptor
# 204
# 1
# 0 
# 3
# 0 55 0
# 0 64 0
# 0 69 0

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204_1_5 Dupes Run TOTOPOL

CIF file