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CIF file

# This CIF file was created by TO_anneal version 1.009

data_166_3_14220_bgbmin.cif
# energy = 0.325705
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           15.4268
_cell_length_b           15.4268
_cell_length_c           17.9009
_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 0.33642 0.48248 0.08476
O O_11_1 0.39933 0.60067 0.10561
O O_11_2 0.21612 0.43223 0.10296
O O_12_1 0.39417 0.42452 0.10821
O O_12_2 0.34908 0.47458 0.00000
Si Si2 0.41462 0.33468 0.08379
O O_23_1 0.30413 0.24501 0.06007
O O_23_2 0.20495 0.19080 0.16666
Si Si3 0.18787 0.18533 0.08137
O O_33_1 0.11776 0.23553 0.06330
O O_33_2 0.13463 0.06731 0.06012

_iza_sc_Energy_eV_TO2 = 0.325705

_iza_sc_FrameworkDensity = 29.272790

_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 15.426843505 17.900899601 0.336417625 0.482479331 0.084763324 0.414620408 0.334683511 0.083793879 0.187867580 0.185326099 0.081371102 0.600666083 0.105609142 0.432234498 0.102958713 0.394173627 0.424515432 0.108208420 0.349081556 0.474575917 0.000001018 0.304133547 0.245008719 0.060071858 0.204945638 0.190798126 0.166663672 0.235526662 0.063303760 0.067314428 0.060119849 0.325705363
# 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 35 2
# 2 37 2

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166_3_14220 Dupes Run TOTOPOL

CIF file