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146-2_2_64098 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_64098

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

22.831

UC volume (Å³)

262.805

avg. TD₁₀

980

Lattice Parameters

6.730

70.640

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_64098_bgbmin.cif
# energy = 0.715459
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.7302
_cell_length_b           6.7302
_cell_length_c           6.7302
_cell_angle_alpha        70.6404
_cell_angle_beta         70.6404
_cell_angle_gamma        70.6404
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.00000 0.62730 0.62728
O O_11_1 0.86181 0.86056 0.54320
O O_12_1 0.55545 0.74415 0.21188
O O_12_2 0.99995 0.48200 0.48199
Si Si2 0.26111 0.43204 0.00002
O O_22_1 0.40605 0.18986 0.03976

_iza_sc_Energy_eV_TO2 = 0.715459

_iza_sc_FrameworkDensity = 22.830517

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.730213234 1.232907363 0.999996142 0.627300901 0.627277980 0.261114421 0.432042977 0.000016095 0.861807614 0.860555532 0.543199422 0.555453634 0.744145197 0.211875317 0.999954834 0.482003908 0.481992099 0.406046134 0.189855812 0.039760662 0.715459244
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 8 1
# 0 23 1
# 1 17 1