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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_429320_bgbmin.cif
# energy = 0.775856
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           45.1221
_cell_length_b           11.0153
_cell_length_c           3.8629
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03195 0.10712 0.31478
O O_11_1 0.00000 0.11027 0.50000
O O_11_2 0.03193 0.00000 1.00000
O O_11_3 0.03239 0.25000 0.25000
O O_12_1 0.06306 0.11013 0.54043
Si Si2 0.09594 0.10809 0.34560
O O_22_1 0.09495 0.00000 1.00000
O O_22_2 0.09502 0.25000 0.25000
O O_22_3 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.775856

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1537.500

loop_
_iza_sc_CoordinationSequence
1 4 10 24 51 87 136 197 265 343 426 520 634 754 879 1030 
1 4 10 21 41 77 133 199 267 344 434 531 642 766 896 1044

loop_
_iza_sc_VertexSymbols
4.8.4.8.8.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 17 45.122054362 11.015277533 3.862931695 0.031951101 0.107123742 0.314783441 0.095937072 0.108094883 0.345603906 0.110273316 0.031926750 0.032394350 0.063058459 0.110126748 0.540434081 0.094950457 0.095021343 0.775855968
# Graph Descriptor
# 70
# 2
# 0 0 
# 7
# 0 9 0
# 0 11 0
# 0 14 0
# 0 0 1
# 1 11 1
# 1 14 1
# 1 17 1

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70_2_429320 Dupes Run TOTOPOL

CIF file