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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_82097_bgbmin.cif
# energy = 0.442518
#FD = 30.95 T-atoms/1000 Angstroms^3

_cell_length_a           8.4841
_cell_length_b           16.6380
_cell_length_c           7.3238
_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 0.01071 0.15732 0.01442
O O_11_1 0.00000 0.25000 0.08208
O O_12_1 0.09177 0.10424 0.15778
O O_12_2 0.13836 0.34892 0.34334
O O_12_3 0.17375 0.37894 0.00000
Si Si2 0.23299 0.09592 0.28004
O O_22_1 0.25000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.442518

_iza_sc_FrameworkDensity = 30.953138

_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 8.484087733 16.637984603 7.323849631 0.010707600 0.157317047 0.014422013 0.232993791 0.095923678 0.280037356 0.082075695 0.091773599 0.104243543 0.157779388 0.138356446 0.348923514 0.343341376 0.173750212 0.378936579 0.000004770 0.249999938 0.442517769
# Graph Descriptor
# 73
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 8 1
# 0 26 1
# 1 10 1

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73_2_82097 Dupes Run TOTOPOL

CIF file