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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_71811_bgbmin.cif
# energy = 0.525045
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           16.5855
_cell_length_b           5.1115
_cell_length_c           11.3238
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b c a'
_symmetry_Int_Tables_number 73

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06222 0.08721 0.10897
O O_11_1 0.00000 0.25000 0.19913
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.12055 0.17090 0.35443
O O_12_2 0.12760 0.32065 0.09075
Si Si2 0.18358 0.42612 0.38133
O O_22_1 0.25000 0.09502 0.00000
O O_22_2 0.22489 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.525045

_iza_sc_FrameworkDensity = 33.333309

_iza_sc_avgTD10 = 1650.500

loop_
_iza_sc_CoordinationSequence
1 4 12 27 58 102 147 209 279 357 441 534 634 750 877 1011 
1 4 12 29 60 106 159 215 281 356 441 541 648 757 877 1008

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{2}.6_{3}
6.6.6.6.6_{3}.10_{6}

#MMJT_TO_anneal_parms 18 16.585481241 5.111536272 11.323795704 0.062222522 0.087207516 0.108973882 0.183578992 0.426122882 0.381327002 0.199131879 0.120547740 0.170902672 0.354433240 0.127604315 0.320646781 0.090746989 0.095021302 0.224889046 0.525045449
# Graph Descriptor
# 73
# 2
# 0 0 
# 6
# 0 5 0
# 0 12 0
# 0 10 1
# 0 11 1
# 1 9 1
# 1 11 1

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73_2_71811 Dupes Run TOTOPOL

CIF file