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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_25781_bgbmin.cif
# energy = 0.202550
#FD = 27.68 T-atoms/1000 Angstroms^3

_cell_length_a           7.2034
_cell_length_b           7.2440
_cell_length_c           11.0775
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15546 0.26374 0.37250
O O_12_1 0.29335 0.25519 0.25309
O O_12_2 0.24842 0.21202 0.50000
O O_12_3 0.02339 0.12142 0.13273
O O_12_4 0.11432 0.48272 0.38075
Si Si2 0.24358 0.16137 0.12402

_iza_sc_Energy_eV_TO2 = 0.202550

_iza_sc_FrameworkDensity = 27.679957

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 7.203411897 7.243956598 11.077467451 0.155456063 0.263736120 0.372495054 0.243581734 0.161365705 0.124018910 0.293349504 0.255189270 0.253091744 0.248421332 0.212023805 0.499999463 0.023388464 0.121417088 0.132730125 0.114315629 0.482719829 0.380748955 0.202550220
# Graph Descriptor
# 20
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 15 1
# 0 17 1

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20_2_25781 Dupes Run TOTOPOL

CIF file