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CIF file

# This CIF file was created by TO_anneal version 1.009

data_166_3_20238_bgbmin.cif
# energy = 0.730050
#FD = 19.87 T-atoms/1000 Angstroms^3

_cell_length_a           9.6597
_cell_length_b           9.6597
_cell_length_c           18.6847
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.13194
O O_12_1 0.66667 0.33333 0.06597
O O_13_1 0.57105 0.42895 0.11840
Si Si2 0.66667 0.33333 0.00000
O O_23_1 0.42279 0.57721 0.03717
Si Si3 0.47560 0.52440 0.11552
O O_33_1 0.33333 0.42039 0.16667

_iza_sc_Energy_eV_TO2 = 0.730050

_iza_sc_FrameworkDensity = 19.868991

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 12 9.659722602 18.684673361 0.131939902 0.000000007 0.524398900 0.115518271 0.065966075 0.428950465 0.118398569 0.577214613 0.037174955 0.420392531 0.730050136
# Graph Descriptor
# 166
# 3
# 2 2 10 
# 4
# 0 0 1
# 0 0 2
# 1 7 2
# 2 15 2

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166_3_20238 Dupes Run TOTOPOL

CIF file