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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_666_bgbmin.cif
# energy = 0.372251
#FD = 22.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.7790
_cell_length_b           6.7790
_cell_length_c           13.4780
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.82306 0.23219 0.04762
O O_11_1 1.00000 0.50000 0.01441
O O_11_2 0.81466 0.00000 0.00000
O O_11_3 0.79146 0.20854 0.16667
O O_11_4 0.60721 0.21443 0.00000

_iza_sc_Energy_eV_TO2 = 0.372251

_iza_sc_FrameworkDensity = 22.371184

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 9 6.779040708 13.477991000 0.823055111 0.232186201 0.047623929 0.014411188 0.814658081 0.208537132 0.214428323 0.372251047
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 19 0
# 0 28 0
# 0 34 0

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181_1_666 Dupes Run TOTOPOL

CIF file