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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_577982_bgbmin.cif
# energy = 0.158737
#FD = 22.16 T-atoms/1000 Angstroms^3

_cell_length_a           14.6837
_cell_length_b           13.6390
_cell_length_c           8.1120
_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 0.09476 0.16265 0.16991
O O_11_1 0.09712 0.22750 0.00000
O O_11_2 0.00000 0.10005 0.17206
O O_13_1 0.09586 0.22873 0.33443
O O_14_1 0.18424 0.09471 0.17108
Si Si2 0.14914 0.50000 0.50000
O O_23_1 0.10000 0.39373 0.50000
O O_24_1 0.20416 0.50000 0.33234
Si Si3 0.13887 0.27587 0.50000
O O_33_1 0.25000 0.25000 0.50000
Si Si4 0.25000 0.50000 0.16589
O O_44_1 0.18601 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.158737

_iza_sc_FrameworkDensity = 22.159291

_iza_sc_avgTD10 = 910.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 88 116 149 190 237 289 340 391 453 528 
1 4 12 24 38 52 88 118 150 192 232 278 340 402 468 522 
1 4 12 23 38 59 82 119 155 191 231 283 338 404 464 527 
1 4 10 19 34 60 89 118 144 179 238 296 342 389 442 520

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8_{2}
5.5.5.5.10_{2}.10_{4}
5.8.5.8.5_{2}.6
4.5.4.5.6.8_{2}

#MMJT_TO_anneal_parms 26 14.683740636 13.639031140 8.111971433 0.094761255 0.162652617 0.169911864 0.149137867 0.138867766 0.275871993 0.249999966 0.165893516 0.097122979 0.227498141 0.100053436 0.172059436 0.095856460 0.228727648 0.334430485 0.184244998 0.094714477 0.171081719 0.099998179 0.393733769 0.204159963 0.332341557 0.186011370 0.158736871
# Graph Descriptor
# 65
# 4
# 0 9 17 19 
# 8
# 0 20 0
# 0 24 0
# 0 0 2
# 0 3 3
# 1 0 2
# 1 0 3
# 2 3 2
# 3 12 3

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65_4_577982 Dupes Run TOTOPOL

CIF file