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CIF file

# This CIF file was created by TO_anneal version 1.006

data_140_2_6624_bgbmin.cif
# energy = 0.029950
#FD = 14.65 T-atoms/1000 Angstroms^3

_cell_length_a           17.6419
_cell_length_b           17.6419
_cell_length_c           5.2633
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m c m'
_symmetry_Int_Tables_number 140

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21285 0.28715 0.00000
O O_11_1 0.25000 0.25000 0.25000
O O_12_1 0.12206 0.27279 0.00000
Si Si2 0.05060 0.33109 0.00000
O O_22_1 0.31593 0.00000 0.25000
O O_22_2 0.08237 0.41763 0.00000

_iza_sc_Energy_eV_TO2 = 0.029950

_iza_sc_FrameworkDensity = 14.650936

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452 
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 17.641866943 5.263283888 0.287145311 0.050597587 0.331094876 0.122062419 0.272789539 0.315930770 0.417625108 0.029950035
# Graph Descriptor
# 140
# 2
# 7 12 
# 4
# 0 16 0
# 0 0 1
# 1 8 1
# 1 22 1

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140_2_6624 Dupes Run TOTOPOL

CIF file