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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_83266_bgbmin.cif
# energy = 0.015680
#FD = 24.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.0500
_cell_length_b           16.0216
_cell_length_c           9.0786
_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 0.03427 0.34387 0.44280
O O_11_1 0.00000 0.25000 0.49999
O O_12_1 0.11428 0.12525 0.36358
O O_12_2 0.16967 0.34531 0.32525
O O_12_3 0.07298 0.09473 0.08035
Si Si2 0.19222 0.09374 0.21484
O O_22_1 0.24987 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.015680

_iza_sc_FrameworkDensity = 24.309575

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 9.050024633 16.021602412 9.078558668 0.034272675 0.343872545 0.442802330 0.192217906 0.093742897 0.214837414 0.499994982 0.114282057 0.125254905 0.363579950 0.169671137 0.345306121 0.325250729 0.072980397 0.094726993 0.080351331 0.249872963 0.015680351
# Graph Descriptor
# 73
# 2
# 0 0 
# 5
# 0 5 0
# 0 5 1
# 0 16 1
# 0 21 1
# 1 10 1

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73_2_83266 Dupes Run TOTOPOL

CIF file