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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_2_599_bgbmin.cif
# energy = 0.037428
#FD = 18.92 T-atoms/1000 Angstroms^3

_cell_length_a           7.2959
_cell_length_b           19.4298
_cell_length_c           8.9503
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28307 0.32228 0.08400
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.20053 0.31635 0.25000
O O_11_3 0.50000 0.33873 0.09183
O O_12_1 0.18087 0.38460 0.00000
Si Si2 0.50000 0.07772 0.06555
O O_22_1 0.50000 0.07765 0.25000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.037428

_iza_sc_FrameworkDensity = 18.915871

_iza_sc_avgTD10 = 1022.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594 
1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6.8_{3}
5.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 16 7.295913046 19.429835893 8.950269372 0.283073730 0.322280320 0.083998782 0.077719163 0.065550522 0.200528368 0.316350494 0.338725961 0.091833353 0.180866888 0.384601288 0.000003571 0.077649392 0.037428058
# Graph Descriptor
# 63
# 2
# 0 12 
# 6
# 0 17 0
# 0 18 0
# 0 24 0
# 0 12 1
# 1 6 1
# 1 9 1

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63_2_599 Dupes Run TOTOPOL

CIF file