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CIF file

# This CIF file was created by TO_anneal version 1.009

data_159_2_2251_bgbmin.cif
# energy = 0.279919
#FD = 21.51 T-atoms/1000 Angstroms^3

_cell_length_a           11.7058
_cell_length_b           11.7058
_cell_length_c           4.7010
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 c'
_symmetry_Int_Tables_number 159

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43824 0.35871 0.00000
O O_11_1 0.42854 0.36317 0.34667
O O_12_1 0.21150 0.36979 0.35685
O O_12_2 0.14858 0.56221 0.36071
Si Si2 0.10101 0.40989 0.27179
O O_22_1 0.00000 0.33674 0.50000

_iza_sc_Energy_eV_TO2 = 0.279919

_iza_sc_FrameworkDensity = 21.510922

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 19 11.705811622 4.700981418 0.438241835 0.358709507 0.101012756 0.409888519 0.271786812 0.428540259 0.363165836 0.346666686 0.211498218 0.369792322 0.356852204 0.148577662 0.562207136 0.360706442 0.000000544 0.336738918 0.499999971 0.279919269
# Graph Descriptor
# 159
# 2
# 0 0 
# 4
# 0 7 0
# 0 8 1
# 0 14 1
# 1 15 1

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159_2_2251 Dupes Run TOTOPOL

CIF file