Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_175_2_314_bgbmin.cif
# energy = 0.000369
#FD = 18.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.4326
_cell_length_b           13.4326
_cell_length_c           8.1207
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46920 0.13703 0.18751
O O_11_1 0.50799 0.18071 0.00000
O O_12_1 0.40924 0.20462 0.26777
O O_12_2 0.58113 0.41873 0.29498
O O_12_3 0.37842 0.00007 0.18766
Si Si2 0.44333 0.33550 0.31258
O O_22_1 0.40473 0.34079 0.50000

_iza_sc_Energy_eV_TO2 = 0.000369

_iza_sc_FrameworkDensity = 18.913217

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 21 13.432645648 8.120674207 0.469196199 0.137027812 0.187510454 0.443326529 0.335497878 0.312584535 0.507994036 0.180712121 0.409244714 0.204616142 0.267774197 0.581130738 0.418727937 0.294983302 0.378415775 0.000072823 0.187662599 0.404732881 0.340794390 0.000369134
# Graph Descriptor
# 175
# 2
# 0 0 
# 5
# 0 20 0
# 0 0 1
# 0 2 1
# 0 8 1
# 1 21 1

Viewer

175_2_314 Dupes Run TOTOPOL

CIF file