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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_371890_bgbmin.cif
# energy = 0.931177
#FD = 27.27 T-atoms/1000 Angstroms^3

_cell_length_a           6.8772
_cell_length_b           6.8772
_cell_length_c           24.8143
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23632 0.53890 0.12500
O O_11_1 0.00000 0.50000 0.11847
O O_12_1 0.34912 0.41031 0.09053
O O_12_2 0.35645 0.81836 0.07749
O O_12_3 0.24613 0.09911 0.07276
Si Si2 0.41472 0.25035 0.05699
O O_22_1 0.36369 0.36369 0.00000

_iza_sc_Energy_eV_TO2 = 0.931177

_iza_sc_FrameworkDensity = 27.266123

_iza_sc_avgTD10 = 1383.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 79 127 174 232 307 382 465 571 671 756 898 
1 4 10 24 49 79 119 175 231 301 386 474 562 658 764 887

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.8_{6}.8_{2}.8_{7}
4.7.4.7_{2}.7.8_{4}

#MMJT_TO_anneal_parms 19 6.877214267 24.814268981 0.236322180 0.538898904 0.124999850 0.414724903 0.250350764 0.056994738 0.118470170 0.349119137 0.410305609 0.090533170 0.356452539 0.818362989 0.077494648 0.246134535 0.099106412 0.072761658 0.363694021 0.931177107
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 11 1
# 0 13 1
# 1 15 1

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98_2_371890 Dupes Run TOTOPOL

CIF file