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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_1946_bgbmin.cif
# energy = 0.010120
#FD = 15.70 T-atoms/1000 Angstroms^3

_cell_length_a           13.2105
_cell_length_b           13.2105
_cell_length_c           25.2787
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33681 0.44150 0.04204
O O_11_1 0.37404 0.37404 0.00000
O O_11_2 0.41863 0.58137 0.03407
O O_11_3 0.20168 0.40336 0.03207
O O_12_1 0.35208 0.40658 0.10165
Si Si2 0.33603 0.43205 0.16288
O O_22_1 0.45607 0.54393 0.18384
O O_22_2 0.22961 0.45923 0.16797
O O_23_1 0.30767 0.31819 0.19772
Si Si3 0.24156 0.24337 0.25000
O O_33_1 0.10691 0.21382 0.25000
O O_33_2 0.24492 0.12246 0.25000

_iza_sc_Energy_eV_TO2 = 0.010120

_iza_sc_FrameworkDensity = 15.704612

_iza_sc_avgTD10 = 719.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 68 93 120 150 185 224 265 309 358 413 
1 4 9 17 30 49 71 91 113 146 190 233 265 299 353 423 
1 4 10 20 32 46 64 88 118 148 178 216 266 322 370 410

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.6.6.8
4.8.4.8.6.6

#MMJT_TO_anneal_parms 27 13.210506309 25.278684839 0.336805630 0.441500649 0.042041658 0.336029451 0.432051768 0.162881403 0.241564877 0.243365779 0.374044034 0.581371687 0.034065943 0.403363833 0.032065791 0.352076494 0.406583736 0.101646434 0.543927636 0.183839116 0.459229578 0.167971016 0.307672400 0.318189509 0.197724247 0.213823002 0.122462446 0.010119923
# Graph Descriptor
# 194
# 3
# 0 0 10 
# 9
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 16 2
# 2 18 2

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194_3_1946 Dupes Run TOTOPOL

CIF file