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CIF file

# This CIF file was created by TO_anneal version 1.006

data_139_2_28_bgbmin.cif
# energy = 0.004404
#FD = 17.82 T-atoms/1000 Angstroms^3

_cell_length_a           13.4102
_cell_length_b           13.4102
_cell_length_c           19.9699
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21960 0.38380 0.19358
O O_11_1 0.13454 0.36546 0.25000
O O_11_2 0.25202 0.50000 0.19349
O O_11_3 0.31627 0.31627 0.21074
O O_12_1 0.17673 0.35393 0.12056
Si Si2 0.11315 0.27370 0.07768
O O_22_1 0.11117 0.30823 0.00000
O O_22_2 0.00000 0.26859 0.10621
O O_22_3 0.16471 0.16471 0.08369

_iza_sc_Energy_eV_TO2 = 0.004404

_iza_sc_FrameworkDensity = 17.821201

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 22 13.410161673 19.969858500 0.219599899 0.383798239 0.193576452 0.113147746 0.273703207 0.077676595 0.365457615 0.252020291 0.193492906 0.316268861 0.210743315 0.176733376 0.353930023 0.120560960 0.111165559 0.308226817 0.268587711 0.106207968 0.164710942 0.083689349 0.004403533
# Graph Descriptor
# 139
# 2
# 0 0 
# 7
# 0 22 0
# 0 39 0
# 0 44 0
# 0 0 1
# 1 27 1
# 1 40 1
# 1 44 1

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139_2_28 Dupes Run TOTOPOL

CIF file