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CIF file

# This CIF file was created by TO_anneal version 1.007

data_217_1_5_bgbmin.cif
# energy = 0.642204
#FD = 24.36 T-atoms/1000 Angstroms^3

_cell_length_a           12.5362
_cell_length_b           12.5362
_cell_length_c           12.5362
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 3 m'
_symmetry_Int_Tables_number 217

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34766 0.18657 0.00000
O O_11_1 0.22216 0.22216 0.00781
O O_11_2 0.43067 0.43067 0.13219
O O_11_3 0.41479 0.23573 0.09616

_iza_sc_Energy_eV_TO2 = 0.642204

_iza_sc_FrameworkDensity = 24.363568

_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 12.536225061 0.347664086 0.186565833 0.000000000 0.222162962 0.007814873 0.430672986 0.132187408 0.414790792 0.235734395 0.096160356 0.642203986
# Graph Descriptor
# 217
# 1
# 0 
# 3
# 0 50 0
# 0 80 0
# 0 91 0

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217_1_5 Dupes Run TOTOPOL

CIF file