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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_12741_bgbmin.cif
# energy = 0.163634
#FD = 20.18 T-atoms/1000 Angstroms^3

_cell_length_a           16.1721
_cell_length_b           16.1721
_cell_length_c           23.6233
_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 0.39631 0.44236 0.11205
O O_11_1 0.33333 0.41282 0.16667
O O_11_2 0.44485 0.55515 0.11119
O O_12_1 0.47458 0.40633 0.12238
O O_13_1 0.33636 0.40773 0.05344
Si Si2 0.41807 0.29195 0.11885
O O_22_1 0.33333 0.24988 0.16667
O O_22_2 0.48475 0.24237 0.12769
O O_23_1 0.38683 0.28208 0.05314
Si Si3 0.46763 0.32938 0.00064
O O_33_1 0.56318 0.43682 0.01327
O O_33_2 0.50125 0.25063 -0.00904

_iza_sc_Energy_eV_TO2 = 0.163634

_iza_sc_FrameworkDensity = 20.184646

_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 16.172083816 23.623269840 0.396314392 0.442361423 0.112047602 0.418067867 0.291950507 0.118850638 0.467629324 0.329384824 0.000637163 0.412816155 0.555154419 0.111186182 0.474575557 0.406334762 0.122380501 0.336357725 0.407731800 0.053439143 0.249875532 0.242374329 0.127686616 0.386826003 0.282079780 0.053142116 0.436818198 0.013265010 0.250625956 -0.009038622 0.163634380
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 9
# 0 20 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2

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166_3_12741 Dupes Run TOTOPOL

CIF file