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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_427156_bgbmin.cif
# energy = 0.018083
#FD = 19.33 T-atoms/1000 Angstroms^3

_cell_length_a           15.8350
_cell_length_b           8.1880
_cell_length_c           9.5775
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33263 0.18811 0.08332
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.35095 0.00000 0.04242
O O_12_1 0.31668 0.20197 0.25070
O O_13_1 0.41493 0.29778 0.03991
Si Si2 0.32324 0.30843 0.39366
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.31055 0.50000 0.35695
O O_24_1 0.41544 0.28058 0.46677
Si Si3 0.50000 0.32038 0.13261
O O_33_1 0.50000 0.50000 0.20462
O O_34_1 0.50000 0.17888 0.25014
Si Si4 0.50000 0.18462 0.41738
O O_44_1 0.50000 0.00000 0.47929

_iza_sc_Energy_eV_TO2 = 0.018083

_iza_sc_FrameworkDensity = 19.327060

_iza_sc_avgTD10 = 853.333

loop_
_iza_sc_CoordinationSequence
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494 
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494 
1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487 
1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{3}.4.6_{3}.6.6_{4}

#MMJT_TO_anneal_parms 30 15.835003620 8.187991048 9.577450406 0.332628242 0.188113497 0.083318974 0.323238467 0.308430630 0.393663404 0.320375655 0.132607466 0.184616215 0.417380165 0.350945883 0.042418005 0.316679714 0.201968320 0.250697827 0.414934657 0.297781334 0.039910295 0.310545218 0.356950580 0.415440508 0.280577215 0.466772849 0.204620155 0.178880824 0.250139337 0.479292885 0.018082628
# Graph Descriptor
# 59
# 4
# 0 0 10 10 
# 10
# 0 13 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 14 1
# 1 24 1
# 1 0 3
# 2 4 2
# 2 0 3
# 3 3 3

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59_4_427156 Dupes Run TOTOPOL

CIF file