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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_133569_bgbmin.cif
# energy = 0.075336
#FD = 24.88 T-atoms/1000 Angstroms^3

_cell_length_a           9.4620
_cell_length_b           9.5603
_cell_length_c           14.2162
_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 0.16490 0.36087 0.09205
O O_11_1 0.25000 0.19915 0.50000
O O_12_1 0.16332 0.24395 0.17718
O O_12_2 0.00000 0.09376 0.07390
O O_12_3 0.24524 0.49999 0.12425
Si Si2 0.11679 0.08272 0.15786
O O_22_1 0.05392 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.075336

_iza_sc_FrameworkDensity = 24.883441

_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 9.462012933 9.560324745 14.216194806 0.164901050 0.360865708 0.092045470 0.116787654 0.082721504 0.157863597 0.199153391 0.163318963 0.243948042 0.177181811 0.000001115 0.093761320 0.073898141 0.245236844 0.499989027 0.124253951 0.053915125 0.075335618
# Graph Descriptor
# 73
# 2
# 0 0 
# 5
# 0 8 0
# 0 0 1
# 0 5 1
# 0 23 1
# 1 10 1

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73_2_133569 Dupes Run TOTOPOL

CIF file