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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_34766_bgbmin.cif
# energy = 0.106051
#FD = 22.54 T-atoms/1000 Angstroms^3

_cell_length_a           10.7409
_cell_length_b           13.1536
_cell_length_c           7.5352
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11318 0.11002 0.14397
O O_11_1 0.00000 0.11399 1.00000
O O_11_2 0.10857 0.00000 0.24199
O O_11_3 0.25000 0.12263 0.05057
O O_12_1 0.09444 0.19979 0.28994
Si Si2 0.11755 0.31253 0.37297
O O_22_1 0.00000 0.34161 0.50000
O O_22_2 0.25000 0.31280 0.48039
O O_23_1 0.12756 0.39627 0.21442
Si Si3 0.12342 0.38724 1.00000
O O_33_1 0.00000 0.31808 1.00000
O O_33_2 0.10629 0.50000 0.91116
O O_33_3 0.25000 0.33150 0.92970

_iza_sc_Energy_eV_TO2 = 0.106051

_iza_sc_FrameworkDensity = 22.544073

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8

#MMJT_TO_anneal_parms 31 10.740929899 13.153550222 7.535186249 0.113180067 0.110015022 0.143966887 0.117551397 0.312533192 0.372974200 0.123418222 0.387237501 0.999999968 0.113985756 0.108567200 0.241986574 0.122630188 0.050568153 0.094435459 0.199786961 0.289942432 0.341608683 0.312797335 0.480389760 0.127563660 0.396267585 0.214415084 0.318078316 0.106292711 0.911163813 0.331498606 0.929701030 0.106051087
# Graph Descriptor
# 51
# 3
# 0 0 0 
# 10
# 0 9 0
# 0 18 0
# 0 24 0
# 0 0 1
# 1 10 1
# 1 24 1
# 1 2 2
# 2 11 2
# 2 21 2
# 2 24 2

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51_3_34766 Dupes Run TOTOPOL

CIF file