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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_8906_bgbmin.cif
# energy = 0.008512
#FD = 15.96 T-atoms/1000 Angstroms^3

_cell_length_a           13.1721
_cell_length_b           13.1721
_cell_length_c           45.0417
_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 0.23554 0.23536 0.03501
O O_11_1 0.26288 0.26288 0.00000
O O_11_2 0.12588 0.25176 0.04434
O O_11_3 0.20413 0.10207 0.04199
O O_12_1 0.34974 0.32616 0.05395
Si Si2 0.42790 0.33536 0.08264
O O_22_1 0.56233 0.43767 0.07732
O O_22_2 0.42364 0.21182 0.08758
O O_23_1 0.37596 0.36458 0.11180
Si Si3 0.33400 0.43716 0.13229
O O_33_1 0.33333 0.40092 0.16667
O O_33_2 0.42351 0.57649 0.12822
O O_33_3 0.20305 0.40610 0.12261

_iza_sc_Energy_eV_TO2 = 0.008512

_iza_sc_FrameworkDensity = 15.957570

_iza_sc_avgTD10 = 719.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 71 92 114 143 183 229 271 308 349 404 
1 4 10 20 32 46 64 90 124 156 184 214 256 312 368 418 
1 4 9 17 30 49 71 92 114 143 183 229 271 308 349 404

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.6.6.8.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 31 13.172129434 45.041660394 0.235535921 0.235363913 0.035008791 0.427902014 0.335363546 0.082638640 0.334001625 0.437155106 0.132289964 0.262875639 0.251757148 0.044340590 0.102065263 0.041988737 0.349742133 0.326159817 0.053951178 0.437673936 0.077315465 0.211821815 0.087578771 0.375960809 0.364579592 0.111800554 0.400923662 0.576494317 0.128218657 0.406100421 0.122606450 0.008512404
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 20 2
# 2 34 2
# 2 35 2

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166_3_8906 Dupes Run TOTOPOL

CIF file