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CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_96537_bgbmin.cif
# energy = 0.754275
#FD = 25.74 T-atoms/1000 Angstroms^3

_cell_length_a           17.3433
_cell_length_b           17.3433
_cell_length_c           5.3701
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18271 0.00000 0.21316
O O_11_1 0.24730 0.00000 1.00000
O O_11_2 0.18378 0.00000 0.50000
O O_11_3 0.15295 0.07648 0.85827
O O_12_1 0.22042 -0.06508 0.31026
Si Si2 0.38565 0.08536 0.60919
O O_22_1 0.38563 0.00000 0.50000
O O_23_1 0.42417 0.14031 0.35138
O O_23_2 0.45163 0.12511 0.84966
Si Si3 0.49661 0.16715 0.11937
O O_33_1 0.56782 0.13564 0.18792
O O_33_2 0.54905 0.27452 0.09323

_iza_sc_Energy_eV_TO2 = 0.754275

_iza_sc_FrameworkDensity = 25.735239

_iza_sc_avgTD10 = 970.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563 
1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575 
1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 17.343323420 5.370058438 0.182710257 0.000000020 0.213161488 0.385650759 0.085355327 0.609187017 0.496612134 0.167154936 0.119365098 0.247296789 0.183775431 0.076475891 0.858269452 0.220415444 -0.065080844 0.310262637 0.385631407 0.424168862 0.140306152 0.351379685 0.451627712 0.125105765 0.849660434 0.135642928 0.187919844 0.274524097 0.093228409 0.754274857
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 36 0
# 0 19 1
# 1 19 1
# 1 0 2
# 1 1 2
# 2 45 2
# 2 48 2

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164_3_96537 Dupes Run TOTOPOL

CIF file