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CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_901026_bgbmin.cif
# energy = 0.160934
#FD = 24.47 T-atoms/1000 Angstroms^3

_cell_length_a           15.6477
_cell_length_b           23.2131
_cell_length_c           5.3999
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15391 0.00000 0.24960
O O_11_1 0.25000 0.02982 0.25000
O O_11_2 0.09836 0.00000 1.00000
O O_11_3 0.09876 0.00000 0.50000
O O_12_1 0.16598 -0.06948 0.24739
Si Si2 0.09500 0.12094 0.75795
O O_22_1 0.00000 0.09313 0.73861
O O_23_1 0.10879 0.16338 0.51884
O O_23_2 0.10102 0.15602 1.01854
Si Si3 0.15392 0.18065 0.25513
O O_33_1 0.25000 0.15483 0.25000
O O_33_2 0.15859 0.25000 0.23401

_iza_sc_Energy_eV_TO2 = 0.160934

_iza_sc_FrameworkDensity = 24.472253

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 29 15.647732284 23.213050994 5.399874407 0.153908922 0.000000049 0.249600323 0.095003439 0.120938941 0.757947687 0.153923247 0.180645342 0.255134036 0.029824484 0.098359255 0.098761311 0.165978716 -0.069479673 0.247387339 0.093134665 0.738613851 0.108789940 0.163384064 0.518844666 0.101023309 0.156019897 1.018543444 0.154830566 0.158591216 0.234006748 0.160934206
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 9
# 0 8 0
# 0 10 0
# 0 11 0
# 0 11 1
# 1 21 1
# 1 0 2
# 1 1 2
# 2 8 2
# 2 18 2

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74_3_901026 Dupes Run TOTOPOL

CIF file