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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_14219_bgbmin.cif
# energy = 0.008146
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           15.3611
_cell_length_b           15.3611
_cell_length_c           25.9720
_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 0.32907 0.46831 0.00858
O O_11_1 0.44677 0.55323 0.00162
O O_11_2 0.26081 0.52162 0.00849
O O_12_1 0.31254 0.40900 0.06267
O O_12_2 0.29236 0.38698 -0.03790
Si Si2 0.34270 0.32883 0.08447
O O_23_1 0.42851 0.38295 0.12756
O O_23_2 0.24547 0.23295 0.11036
Si Si3 0.47289 0.33342 0.16667
O O_33_1 0.59338 0.40662 0.17179
O O_33_2 0.44905 0.22452 0.14531

_iza_sc_Energy_eV_TO2 = 0.008146

_iza_sc_FrameworkDensity = 20.349043

_iza_sc_avgTD10 = 849.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486 
1 4 10 21 36 55 78 108 144 176 210 263 324 365 408 488 
1 4 11 21 36 56 81 107 138 177 221 262 308 367 431 486

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.4.6.6.6.6_{2}
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 31 15.361082021 25.972007056 0.329072859 0.468307394 0.008583193 0.342698191 0.328830093 0.084473670 0.472890026 0.333415688 0.166666316 0.553227831 0.001621887 0.521615221 0.008493373 0.312535793 0.408998937 0.062667867 0.292358595 0.386980246 -0.037895524 0.428511725 0.382953023 0.127557860 0.245468465 0.232951153 0.110361075 0.406623051 0.171791276 0.224524473 0.145312810 0.008145639
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 8
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 20 2
# 2 34 2
# 2 37 2

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166_3_14219 Dupes Run TOTOPOL

CIF file