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CIF file

# This CIF file was created by TO_anneal version 1.009

data_140_2_6630_bgbmin.cif
# energy = 0.884357
#FD = 27.34 T-atoms/1000 Angstroms^3

_cell_length_a           12.5681
_cell_length_b           12.5681
_cell_length_c           5.5581
_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 0.20105 0.29895 0.00000
O O_11_1 0.25000 0.25000 0.25000
O O_12_1 0.07593 0.31804 0.00000
Si Si2 0.27053 0.03440 0.00000
O O_22_1 0.00000 0.20878 0.25000
O O_22_2 0.37537 0.12463 0.00000

_iza_sc_Energy_eV_TO2 = 0.884357

_iza_sc_FrameworkDensity = 27.336805

_iza_sc_avgTD10 = 987.667

loop_
_iza_sc_CoordinationSequence
1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622 
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566

loop_
_iza_sc_VertexSymbols
5_{2}.6_{2}.6.6.6.6
5.5.5.5.6.6

#MMJT_TO_anneal_parms 9 12.568101267 5.558071722 0.298948795 0.270527789 0.034398831 0.075928614 0.318039100 0.208778281 0.124625320 0.884357480
# Graph Descriptor
# 140
# 2
# 7 12 
# 4
# 0 16 0
# 0 4 1
# 1 12 1
# 1 22 1

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140_2_6630 Dupes Run TOTOPOL

CIF file