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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_663653_bgbmin.cif
# energy = 0.069682
#FD = 18.41 T-atoms/1000 Angstroms^3

_cell_length_a           14.0516
_cell_length_b           17.6402
_cell_length_c           5.2581
_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 0.00000 0.28200 0.00000
O O_12_1 0.00000 0.22961 0.24998
O O_13_1 0.09407 0.33484 0.00000
Si Si2 0.00000 0.17721 0.50000
O O_24_1 0.09368 0.12435 0.50000
Si Si3 0.20893 0.33595 0.00000
O O_33_1 0.25000 0.25000 0.00000
O O_34_1 0.25639 0.11871 0.24962
Si Si4 0.19966 0.09147 0.50000
O O_44_1 0.19412 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.069682

_iza_sc_FrameworkDensity = 18.414047

_iza_sc_avgTD10 = 1012.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 38 70 96 120 164 224 260 302 370 458 520 564 
1 4 12 21 40 66 98 127 158 208 272 317 374 428 498 609 
1 4 12 23 44 65 94 129 169 215 257 309 382 450 510 573 
1 4 12 25 42 65 97 133 166 205 264 327 374 429 509 597

loop_
_iza_sc_VertexSymbols
5.5.5.5.10_{2}.10_{6}
5.5.5.5.6.6_{2}
5.6.5.6.5_{2}.6
5.6.5.6.6.6_{2}

#MMJT_TO_anneal_parms 19 14.051598417 17.640241392 5.258135071 0.281998002 0.177205722 0.208928232 0.335953014 0.199660514 0.091465594 0.229608464 0.249981839 0.094070479 0.334840154 0.093684896 0.124349449 0.256386311 0.118710061 0.249618493 0.194123023 0.069682332
# Graph Descriptor
# 65
# 4
# 4 5 16 17 
# 6
# 0 0 1
# 0 0 2
# 1 0 3
# 2 3 2
# 2 3 3
# 3 11 3

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65_4_663653 Dupes Run TOTOPOL

CIF file