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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_211799_bgbmin.cif
# energy = 0.031985
#FD = 15.65 T-atoms/1000 Angstroms^3

_cell_length_a           12.4419
_cell_length_b           10.1359
_cell_length_c           10.1359
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04404 0.14515 0.85484
O O_11_1 0.00000 0.00000 0.81489
O O_11_2 0.00000 0.18511 1.00000
O O_11_3 0.00000 0.25000 0.75000
O O_12_1 0.17514 0.15692 0.84306
Si Si2 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.031985

_iza_sc_FrameworkDensity = 15.646599

_iza_sc_avgTD10 = 873.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515 
1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500

loop_
_iza_sc_VertexSymbols
3.4.8.9_{4}.8.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 12 12.441865482 10.135866039 10.135931639 0.044040130 0.145149129 0.854844028 0.814894790 0.185106980 0.000000071 0.175144043 0.156922826 0.843063016 0.031984570
# Graph Descriptor
# 22
# 2
# 0 17 
# 4
# 0 3 0
# 0 15 0
# 0 22 0
# 0 0 1

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22_2_211799 Dupes Run TOTOPOL

CIF file