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CIF file

# This CIF file was created by TO_anneal version 1.009

data_159_2_1921_bgbmin.cif
# energy = 0.016031
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           11.6282
_cell_length_b           11.6282
_cell_length_c           4.8249
_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 0.33696 0.42182 0.00000
O O_11_1 0.39886 0.34531 0.17074
O O_12_1 0.18255 0.36330 0.08392
O O_12_2 0.15431 0.57625 0.08561
Si Si2 0.08519 0.41979 0.16912
O O_22_1 0.39601 0.05373 0.00000

_iza_sc_Energy_eV_TO2 = 0.016031

_iza_sc_FrameworkDensity = 21.239396

_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 11.628155996 4.824882594 0.336959780 0.421820020 0.085193749 0.419794897 0.169124746 0.398864519 0.345306466 0.170743409 0.182550727 0.363302425 0.083915935 0.154309468 0.576250938 0.085612993 0.396011489 0.053733539 0.000002697 0.016031324
# Graph Descriptor
# 159
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 3 1
# 1 15 1

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159_2_1921 Dupes Run TOTOPOL

CIF file