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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_1954_bgbmin.cif
# energy = 0.001099
#FD = 17.63 T-atoms/1000 Angstroms^3

_cell_length_a           23.2598
_cell_length_b           13.6159
_cell_length_c           8.5977
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06641 0.11244 0.17549
O O_11_1 0.09168 0.11953 0.00000
O O_11_2 0.07026 0.00000 0.23627
O O_11_3 0.00000 0.14827 0.17650
O O_12_1 0.10355 0.18251 0.28990
Si Si2 0.16786 0.22296 0.32264
O O_22_1 0.17209 0.26268 0.50000
O O_23_1 0.18209 0.31214 0.20363
O O_23_2 0.28603 0.36491 0.29714
Si Si3 0.23435 0.38906 0.17650
O O_33_1 0.25797 0.37900 0.00000
O O_33_2 0.21150 0.50000 0.20551

_iza_sc_Energy_eV_TO2 = 0.001099

_iza_sc_FrameworkDensity = 17.628223

_iza_sc_avgTD10 = 778.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 72 96 129 166 200 234 278 336 395 446 
1 4 11 21 31 48 74 103 130 155 194 246 292 332 378 442 
1 4 10 20 34 52 71 94 128 167 202 235 279 338 395 443

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8
4.8_{3}.6.6_{2}.6_{2}.6_{2}
4.4.6.6_{3}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 33 23.259795009 13.615913322 8.597655420 0.066411030 0.112443885 0.175492478 0.167859106 0.222956375 0.322635438 0.234351241 0.389056737 0.176501566 0.091675187 0.119527059 0.070256575 0.236267199 0.148272050 0.176500877 0.103545087 0.182513978 0.289902996 0.172087871 0.262682589 0.182087883 0.312137109 0.203631817 0.286028416 0.364913899 0.297139731 0.257966721 0.379004083 0.211503602 0.205509406 0.001098674
# Graph Descriptor
# 65
# 3
# 0 0 0 
# 9
# 0 20 0
# 0 22 0
# 0 24 0
# 0 0 1
# 1 21 1
# 1 0 2
# 1 3 2
# 2 20 2
# 2 23 2

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65_3_1954 Dupes Run TOTOPOL

CIF file