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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_211405_bgbmin.cif
# energy = 0.727939
#FD = 24.57 T-atoms/1000 Angstroms^3

_cell_length_a           11.1549
_cell_length_b           10.2304
_cell_length_c           7.1316
_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 0.11605 0.25000 0.47696
O O_11_1 0.25000 0.25000 0.56685
O O_11_2 0.00000 0.14861 0.50000
O O_11_3 0.13211 0.25000 0.25000
O O_12_1 0.08358 0.11160 0.90826
Si Si2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.727939

_iza_sc_FrameworkDensity = 24.574636

_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 11.154857731 10.230381501 7.131600982 0.116054771 0.249999962 0.476960616 0.566847315 0.148611667 0.132113770 0.083581411 0.111601324 0.908256324 0.727939242
# Graph Descriptor
# 22
# 2
# 0 15 
# 4
# 0 10 0
# 0 14 0
# 0 21 0
# 0 7 1

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22_2_211405 Dupes Run TOTOPOL

CIF file