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CIF file

# This CIF file was created by TO_anneal version 1.009

data_144_2_5466_bgbmin.cif
# energy = 0.539036
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           6.8239
_cell_length_b           6.8239
_cell_length_c           6.9319
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00002 0.14277 0.00000
O O_11_1 0.00001 0.09913 0.22426
O O_12_1 0.04516 0.40372 0.00002
O O_12_2 0.00006 0.74280 0.23055
Si Si2 0.14248 0.62631 0.13998
O O_22_1 0.20904 0.55200 0.33333

_iza_sc_Energy_eV_TO2 = 0.539036

_iza_sc_FrameworkDensity = 21.463779

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.823896796 6.931856011 0.000017071 0.142773324 0.142481851 0.626313161 0.139978230 0.000007666 0.099129879 0.224256380 0.045157895 0.403716776 0.000016972 0.000061303 0.742802129 0.230554191 0.209036030 0.552002110 0.333326726 0.539036030
# Graph Descriptor
# 144
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 27 1
# 1 13 1

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144_2_5466 Dupes Run TOTOPOL

CIF file