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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_151285_bgbmin.cif
# energy = 0.013556
#FD = 18.28 T-atoms/1000 Angstroms^3

_cell_length_a           17.3400
_cell_length_b           7.0140
_cell_length_c           14.3926
_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 0.08991 0.01700 0.10827
O O_11_1 0.38589 0.50000 0.00000
O O_11_2 0.00000 0.07760 0.11625
O O_12_1 0.14276 0.17665 0.15755
O O_13_1 0.39689 0.31264 0.15844
Si Si2 0.17197 0.28645 0.25000
O O_23_1 0.26487 0.29529 0.25000
O O_23_2 0.36193 0.00096 0.25000
Si Si3 0.35417 0.23024 0.25000

_iza_sc_Energy_eV_TO2 = 0.013556

_iza_sc_FrameworkDensity = 18.280691

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 23 17.340049348 7.014034631 14.392596067 0.089908466 0.017002007 0.108273695 0.171971124 0.286453119 0.354170512 0.230236249 0.385885960 0.077600413 0.116246970 0.142755825 0.176652586 0.157553557 0.396886379 0.312639477 0.158435941 0.264873560 0.295294616 0.361930123 0.000956829 0.013555841
# Graph Descriptor
# 63
# 3
# 0 10 10 
# 6
# 0 9 0
# 0 23 0
# 0 0 1
# 0 8 2
# 1 0 2
# 1 7 2

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63_3_151285 Dupes Run TOTOPOL

CIF file