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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10627_bgbmin.cif
# energy = 0.879076
#FD = 27.37 T-atoms/1000 Angstroms^3

_cell_length_a           12.5859
_cell_length_b           12.5859
_cell_length_c           5.5348
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03392 0.22896 0.25000
O O_11_1 0.20854 0.50000 0.50000
O O_11_2 0.20858 0.50000 0.00000
O O_11_3 0.12452 0.12452 0.25024
O O_12_1 0.31840 0.42388 0.25052
Si Si2 0.29902 0.29902 0.25083
O O_22_1 0.24997 0.24997 0.00093

_iza_sc_Energy_eV_TO2 = 0.879076

_iza_sc_FrameworkDensity = 27.374058

_iza_sc_avgTD10 = 987.667

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

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

#MMJT_TO_anneal_parms 16 12.585891698 5.534827413 0.033918862 0.228960865 0.250001692 0.299020882 0.250833764 0.208543795 0.208575189 0.124521022 0.250242047 0.318397748 0.423882229 0.250516426 0.249969586 0.000931734 0.879075546
# Graph Descriptor
# 121
# 2
# 0 13 
# 5
# 0 22 0
# 0 23 0
# 0 38 0
# 0 15 1
# 1 8 1

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121_2_10627 Dupes Run TOTOPOL

CIF file