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CIF file

# This CIF file was created by TO_anneal version 1.007

data_217_1_4_bgbmin.cif
# energy = 0.000131
#FD = 16.68 T-atoms/1000 Angstroms^3

_cell_length_a           14.2245
_cell_length_b           14.2245
_cell_length_c           14.2245
_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 0.37385 0.22370 0.07298
O O_11_1 0.27499 0.27499 0.09722
O O_11_2 0.37528 0.11982 0.11982
O O_11_3 0.45995 0.28550 0.11487

_iza_sc_Energy_eV_TO2 = 0.000131

_iza_sc_FrameworkDensity = 16.677435

_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 14.224510472 0.373848728 0.223700224 0.072982757 0.274985175 0.097221617 0.375282485 0.119818808 0.459951460 0.285504029 0.114872232 0.000130839
# Graph Descriptor
# 217
# 1
# 0 
# 3
# 0 50 0
# 0 67 0
# 0 91 0

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217_1_4 Dupes Run TOTOPOL

CIF file