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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_979_bgbmin.cif
# energy = 0.001030
#FD = 18.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.2640
_cell_length_b           9.2640
_cell_length_c           6.3640
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17316 0.09523 0.38008
O O_11_1 0.07037 0.18525 0.53936
O O_11_2 0.33253 0.16747 0.37503
O O_12_1 0.10397 0.09854 0.14631
Si Si2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.001030

_iza_sc_FrameworkDensity = 18.309421

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 13 9.263967194 6.364017611 0.173160969 0.095227590 0.380077268 0.070371747 0.185251276 0.539355129 0.167471768 0.375032164 0.103969625 0.098542436 0.146306726 0.001030459
# Graph Descriptor
# 113
# 2
# 0 6 
# 3
# 0 13 0
# 0 36 0
# 0 2 1

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113_2_979 Dupes Run TOTOPOL

CIF file