Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_27847_bgbmin.cif
# energy = 0.785974
#FD = 28.69 T-atoms/1000 Angstroms^3

_cell_length_a           8.2722
_cell_length_b           8.2722
_cell_length_c           3.0563
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31074 0.31074 0.23329
O O_11_1 0.37093 0.37093 0.73832
O O_12_1 0.12223 0.36649 0.21559
Si Si2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.785974

_iza_sc_FrameworkDensity = 28.688647

_iza_sc_avgTD10 = 1150.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672 
1 4 12 30 50 78 110 150 194 246 302 366 434 510 590 678

loop_
_iza_sc_VertexSymbols
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 8.272179792 3.056337128 0.310742964 0.233285734 0.370933285 0.738323290 0.122231811 0.366486397 0.215591923 0.785973785
# Graph Descriptor
# 111
# 2
# 16 19 
# 2
# 0 1 0
# 0 2 1

Viewer

111_2_27847 Dupes Run TOTOPOL

CIF file