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161-2_2_64530 Dupes Run TOTOPOL

Structure Data

Name

161-2_2_64530

Type Code

n/a

Spacegroup

161

R 3 c

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

63.453

UC volume (Å³)

34.139

avg. TD₁₀

2667

Lattice Parameters

53.688

0.914

Topological Data

CS and VS

CS T1	1 4 10 25 58 125 222 329 449 614 775 967 1150 1416 1603 1933
VS T1	3.10.5.5.10.10
CS T2	1 4 12 25 60 139 232 337 483 626 801 981 1202 1408 1677 1909
VS T2	5.5.5.10.10.10

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_161-2_2_64530_bgbmin.cif
# energy = 0.139308
#FD = 63.45 T-atoms/1000 Angstroms^3

_cell_length_a           53.6879
_cell_length_b           53.6879
_cell_length_c           53.6879
_cell_angle_alpha        0.9145
_cell_angle_beta         0.9145
_cell_angle_gamma        0.9145
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.54830 0.38189 0.25968
O O_11_1 0.54729 0.39457 0.38283
O O_12_1 0.82150 0.69288 0.19921
O O_12_2 0.24459 0.22066 0.13934
Si Si2 0.60381 0.36796 0.03124
O O_22_1 0.79584 0.51200 0.04892

_iza_sc_Energy_eV_TO2 = 0.139308

_iza_sc_FrameworkDensity = 63.453069

_iza_sc_avgTD10 = 2666.000

loop_
_iza_sc_CoordinationSequence
1 4 10 25 58 125 222 329 449 614 775 967 1150 1416 1603 1933 
1 4 12 25 60 139 232 337 483 626 801 981 1202 1408 1677 1909

loop_
_iza_sc_VertexSymbols
3.10.5.5.10.10
5.5.5.10.10.10

#MMJT_TO_anneal_parms 20 53.687937982 0.015961210 0.548299797 0.381886899 0.259676726 0.603810905 0.367964452 0.031236144 0.547289149 0.394569754 0.382832125 0.821495552 0.692884185 0.199213439 0.244590442 0.220662395 0.139342293 0.795835241 0.512002272 0.048924493 0.139308226
# Graph Descriptor
# 161-2
# 2
# 0 0 
# 4
# 0 13 0
# 0 38 1
# 0 45 1
# 1 38 1