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CIF file

# This CIF file was created by TO_anneal version 1.006

data_190_2_2203_bgbmin.cif
# energy = 0.698940
#FD = 23.70 T-atoms/1000 Angstroms^3

_cell_length_a           11.9158
_cell_length_b           11.9158
_cell_length_c           8.2355
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 c'
_symmetry_Int_Tables_number 190

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21849 0.36966 0.07983
O O_11_1 0.15225 0.31266 0.25000
O O_11_2 0.26182 0.26182 0.00000
O O_12_1 0.32879 0.51963 0.08739
O O_12_2 0.13168 0.42687 0.00003
Si Si2 0.56804 0.43196 0.05268
O O_22_1 0.55323 0.38977 0.25000
O O_22_2 0.46837 0.46837 0.00000

_iza_sc_Energy_eV_TO2 = 0.698940

_iza_sc_FrameworkDensity = 23.699961

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 20 11.915754700 8.235498150 0.218487380 0.369663830 0.079828090 0.568035942 0.431961798 0.052680366 0.152247215 0.312657560 0.261824283 0.328793862 0.519633417 0.087393301 0.131676067 0.426868346 0.000032107 0.553229281 0.389767550 0.468371560 0.698939801
# Graph Descriptor
# 190
# 2
# 0 0 
# 6
# 0 7 0
# 0 14 0
# 0 14 1
# 0 16 1
# 1 7 1
# 1 14 1

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190_2_2203 Dupes Run TOTOPOL

CIF file