Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_82_2_13955_bgbmin.cif
# energy = 0.000305
#FD = 23.68 T-atoms/1000 Angstroms^3

_cell_length_a           4.7501
_cell_length_b           4.7501
_cell_length_c           7.4871
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.50000 0.50000
O O_12_1 0.25000 0.37686 0.37500
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.000305

_iza_sc_FrameworkDensity = 23.677407

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 5 4.750124950 7.487136997 0.249999780 0.376859219 0.375000229 0.000304942
# Graph Descriptor
# 82
# 2
# 8 10 
# 1
# 0 0 1

Viewer

82_2_13955 Dupes Run TOTOPOL

CIF file