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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_12647_bgbmin.cif
# energy = 0.198115
#FD = 19.75 T-atoms/1000 Angstroms^3

_cell_length_a           17.5748
_cell_length_b           17.5748
_cell_length_c           20.4413
_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 0.41912 0.44512 0.13216
O O_11_1 0.33333 0.38284 0.16667
O O_11_2 0.46810 0.53190 0.17620
O O_12_1 0.47533 0.39314 0.13116
O O_13_1 0.38560 0.46279 0.06301
Si Si2 0.42237 0.28759 0.12002
O O_22_1 0.33333 0.24048 0.16667
O O_22_2 0.47875 0.23937 0.13678
O O_23_1 0.28467 0.41318 -0.04035
Si Si3 0.33235 0.49442 0.01408
O O_33_1 0.40950 0.59050 -0.01609
O O_33_2 0.25242 0.50485 0.04835

_iza_sc_Energy_eV_TO2 = 0.198115

_iza_sc_FrameworkDensity = 19.751743

_iza_sc_avgTD10 = 774.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477 
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

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

#MMJT_TO_anneal_parms 30 17.574753359 20.441332886 0.419124380 0.445121416 0.132159147 0.422372240 0.287587569 0.120020616 0.332346996 0.494423804 0.014078993 0.382841736 0.531901770 0.176204907 0.475328529 0.393141368 0.131158537 0.385601702 0.462794235 0.063006573 0.240475152 0.239372654 0.136780500 0.284674986 0.413183987 -0.040351414 0.590503307 -0.016094314 0.504845449 0.048349471 0.198114714
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 9
# 0 20 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 37 1
# 1 7 2
# 2 34 2
# 2 35 2

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166_3_12647 Dupes Run TOTOPOL

CIF file