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CIF file

# This CIF file was created by TO_anneal version 1.009

data_166_2_118_bgbmin.cif
# energy = 0.007958
#FD = 16.45 T-atoms/1000 Angstroms^3

_cell_length_a           12.8868
_cell_length_b           12.8868
_cell_length_c           30.4421
_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 0.42455 0.33697 0.03916
O O_11_1 0.34240 0.34240 0.00000
O O_11_2 0.56370 0.43630 0.03064
O O_11_3 0.41011 0.20505 0.04024
O O_12_1 0.38101 0.36236 0.08567
Si Si2 0.33410 0.43386 0.11576
O O_22_1 0.33333 0.39706 0.16667
O O_22_2 0.42316 0.57684 0.11002
O O_22_3 0.19957 0.39913 0.10099

_iza_sc_Energy_eV_TO2 = 0.007958

_iza_sc_FrameworkDensity = 16.445073

_iza_sc_avgTD10 = 763.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 329 380 435 
1 4 9 17 30 50 75 100 126 157 194 234 275 323 381 444

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 21 12.886819275 30.442099102 0.424546924 0.336968303 0.039160028 0.334096954 0.433860633 0.115764114 0.342402427 0.436299091 0.030641136 0.205053494 0.040235238 0.381006915 0.362355630 0.085673057 0.397059900 0.576836892 0.110024984 0.399131562 0.100993480 0.007957713
# Graph Descriptor
# 166
# 2
# 0 0 
# 7
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 34 1
# 1 35 1

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166_2_118 Dupes Run TOTOPOL

CIF file