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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_60004_bgbmin.cif
# energy = 0.712408
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.3395
_cell_length_b           7.9946
_cell_length_c           16.3608
_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 0.21502 0.15650 0.31913
O O_11_1 0.00000 0.25000 0.31765
O O_11_2 0.24985 0.00000 0.25000
O O_12_1 0.23309 0.04359 0.39692
O O_12_2 0.10438 0.22554 0.14687
Si Si2 0.13318 0.10532 0.06303
O O_22_1 0.25000 0.29289 0.50000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.712408

_iza_sc_FrameworkDensity = 33.333319

_iza_sc_avgTD10 = 1599.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 55 90 143 208 274 346 442 546 637 728 863 1018 
1 4 12 27 56 98 141 195 264 360 437 520 626 758 866 981

loop_
_iza_sc_VertexSymbols
5.6.5.6.6.8_{4}
5.5.5.6.6.0

#MMJT_TO_anneal_parms 18 7.339540154 7.994636637 16.360773865 0.215023892 0.156495831 0.319127225 0.133175320 0.105323811 0.063026723 0.317647120 0.249850750 0.233089116 0.043592046 0.396920303 0.104377169 0.225543387 0.146869798 0.292890732 0.712407842
# Graph Descriptor
# 73
# 2
# 0 0 
# 6
# 0 5 0
# 0 10 0
# 0 10 1
# 0 16 1
# 1 8 1
# 1 12 1

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73_2_60004 Dupes Run TOTOPOL

CIF file