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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_8180_bgbmin.cif
# energy = 0.837046
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           18.6775
_cell_length_b           18.6775
_cell_length_c           16.4211
_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 0.36522 0.45924 0.02631
O O_11_1 0.42460 0.42460 0.00000
O O_11_2 0.45116 0.54884 0.01102
O O_12_1 0.37733 0.30007 0.02656
O O_13_1 0.49691 0.32810 0.03806
Si Si2 0.28591 0.22749 0.06093
O O_22_1 0.21321 0.21321 0.00000
O O_22_2 0.29004 0.14502 0.06577
O O_23_1 0.25029 0.23709 0.14921
Si Si3 0.50105 0.33167 0.13858
O O_33_1 0.57918 0.42082 0.16578
O O_33_2 0.51973 0.25986 0.16897

_iza_sc_Energy_eV_TO2 = 0.837046

_iza_sc_FrameworkDensity = 21.769736

_iza_sc_avgTD10 = 774.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 46 64 86 117 162 213 256 288 322 373 444 
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477 
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.12_{2}.12_{2}
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 30 18.677524464 16.421065366 0.365215616 0.459236074 0.026305919 0.285912873 0.227489399 0.060928453 0.501051600 0.331673497 0.138576018 0.424604111 0.548844737 0.011024391 0.377329773 0.300073919 0.026556039 0.496910538 0.328102318 0.038060680 0.213213810 0.145019489 0.065768331 0.250285710 0.237090520 0.149214162 0.420822763 0.165778773 0.259863012 0.168968201 0.837045676
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 9
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 37 1
# 1 20 2
# 2 34 2
# 2 37 2

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166_3_8180 Dupes Run TOTOPOL

CIF file