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CIF file

# This CIF file was created by TO_anneal version 1.011

data_229_3_3045_bgbmin.cif
# energy = 0.466511
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           25.5864
_cell_length_b           25.5864
_cell_length_c           25.5864
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28660 0.21377 0.14249
O O_11_1 0.31886 0.25000 0.18114
O O_11_2 0.22476 0.22476 0.14883
O O_11_3 0.30062 0.15292 0.15292
O O_12_1 0.30574 0.23330 0.08903
Si Si2 0.35326 0.24349 0.05277
O O_22_1 0.32342 0.25109 0.00000
O O_23_1 0.38566 0.18935 0.04722
O O_23_2 0.38603 0.29802 0.06394
Si Si3 0.43280 0.15755 0.06720
O O_33_1 0.45040 0.33749 0.00000
O O_33_2 0.42082 0.10177 0.10177

_iza_sc_Energy_eV_TO2 = 0.466511

_iza_sc_FrameworkDensity = 17.193489

_iza_sc_avgTD10 = 618.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 28 41 56 75 99 128 158 187 226 282 343 391 
1 4 10 18 25 37 56 77 101 127 160 201 239 272 312 367 
1 4 9 16 26 38 50 70 103 137 166 196 230 270 315 356

loop_
_iza_sc_VertexSymbols
4.6.4.6.5_{2}.6
4.5.4.8_{2}.5.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 30 25.586417918 0.286604564 0.213768771 0.142494978 0.353260573 0.243490803 0.052773959 0.432797885 0.157548302 0.067200522 0.181137067 0.224756398 0.148825937 0.300624036 0.152917819 0.305739907 0.233304361 0.089034677 0.323417450 0.251086557 0.385659850 0.189351837 0.047222018 0.386033661 0.298019952 0.063938560 0.450399212 0.337490516 0.420822359 0.101772060 0.466511375
# Graph Descriptor
# 229
# 3
# 0 0 0 
# 9
# 0 48 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 53 1
# 1 0 2
# 1 48 2
# 2 57 2
# 2 84 2

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229_3_3045 Dupes Run TOTOPOL

CIF file