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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_70651_bgbmin.cif
# energy = 0.015486
#FD = 17.11 T-atoms/1000 Angstroms^3

_cell_length_a           20.6649
_cell_length_b           20.6649
_cell_length_c           13.2764
_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 0.33179 0.51233 0.13756
O O_11_1 0.32339 0.47682 0.25000
O O_11_2 0.41214 0.58786 0.12878
O O_11_3 0.26637 0.53275 0.12018
O O_12_1 0.45425 0.32619 -0.05014
Si Si2 0.37707 0.26140 0.00000
O O_22_1 0.38880 0.19440 0.04193
O O_23_1 0.34794 0.29334 0.09040
O O_23_2 0.31399 0.23037 -0.08731
Si Si3 0.26209 0.26145 0.12922
O O_33_1 0.26090 0.26195 0.25000
O O_34_1 0.20776 0.17662 0.08935
Si Si4 0.14590 0.14590 0.00000
O O_44_1 0.13438 0.06719 -0.04237

_iza_sc_Energy_eV_TO2 = 0.015486

_iza_sc_FrameworkDensity = 17.108121

_iza_sc_avgTD10 = 733.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 46 72 99 124 150 182 222 269 319 369 423 
1 4 9 18 31 47 68 92 119 151 187 229 272 314 367 429 
1 4 10 19 32 49 68 90 118 155 194 228 267 319 374 425 
1 4 10 21 34 48 68 93 120 150 188 236 284 325 366 416

loop_
_iza_sc_VertexSymbols
4.4.4.10_{4}.6.6
4.4_{2}.6.6_{2}.6_{2}.10_{2}
4.6.4.8_{2}.4.8_{4}
4_{2}.6.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 36 20.664905815 13.276374285 0.331791464 0.512327444 0.137560776 0.377069368 0.261399421 0.000000337 0.262086624 0.261450355 0.129222069 0.145904883 0.323386467 0.476816671 0.587856052 0.128783388 0.532747793 0.120178288 0.454251594 0.326190708 -0.050138557 0.194402246 0.041931496 0.347936794 0.293342844 0.090398315 0.313989053 0.230372458 -0.087306817 0.260902714 0.261948837 0.207763919 0.176623158 0.089351876 0.067188359 -0.042365303 0.015486208
# Graph Descriptor
# 194
# 4
# 0 0 0 4 
# 10
# 0 26 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 37 1
# 1 0 2
# 1 7 2
# 2 26 2
# 2 0 3
# 3 22 3

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194_4_70651 Dupes Run TOTOPOL

CIF file