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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_6775_bgbmin.cif
# energy = 0.006979
#FD = 14.93 T-atoms/1000 Angstroms^3

_cell_length_a           13.6037
_cell_length_b           13.6037
_cell_length_c           45.1434
_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 0.43974 0.33618 0.02152
O O_11_1 0.35602 0.35602 0.00000
O O_11_2 0.57062 0.42938 0.01420
O O_11_3 0.41960 0.20980 0.01609
O O_12_1 0.41157 0.34932 0.05564
Si Si2 0.44143 0.33628 0.08959
O O_22_1 0.57382 0.42618 0.09621
O O_22_2 0.41717 0.20858 0.09507
O O_23_1 0.36226 0.36015 0.11163
Si Si3 0.33381 0.43958 0.13229
O O_33_1 0.33333 0.40540 0.16667
O O_33_2 0.42834 0.57166 0.12726
O O_33_3 0.20993 0.41986 0.12343

_iza_sc_Energy_eV_TO2 = 0.006979

_iza_sc_FrameworkDensity = 14.927321

_iza_sc_avgTD10 = 690.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 88 113 141 175 216 258 298 342 394 
1 4 9 17 29 45 64 86 113 144 178 215 254 296 343 397 
1 4 9 17 29 45 65 89 116 144 175 213 256 299 342 391

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 31 13.603747753 45.143384163 0.439738468 0.336184711 0.021520428 0.441425850 0.336276793 0.089588491 0.333806683 0.439576435 0.132288238 0.356017860 0.429376894 0.014199819 0.209802224 0.016094049 0.411571358 0.349318117 0.055640043 0.426178465 0.096206519 0.208583800 0.095066448 0.362255720 0.360148723 0.111629792 0.405404739 0.571661397 0.127262222 0.419855537 0.123434593 0.006978944
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 34 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_6775 Dupes Run TOTOPOL

CIF file