Viewer

179_2_8386104 Dupes Run TOTOPOL

Structure Data

Name

179_2_8386104

Type Code

n/a

Spacegroup

179

P 65 2 2

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

30.345

UC volume (Å³)

790.895

avg. TD₁₀

1066

Lattice Parameters

6.331

22.788

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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_179_2_8386104_bgbmin.cif
# energy = 0.970528
#FD = 30.35 T-atoms/1000 Angstroms^3

_cell_length_a           6.3306
_cell_length_b           6.3306
_cell_length_c           22.7876
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24946 0.00015 0.86703
O O_11_1 0.19424 0.00000 1.00000
O O_11_2 0.34233 0.17116 0.91667
O O_12_1 0.20466 0.00024 0.73193
O O_12_2 0.48210 0.00000 0.62546
Si Si2 0.41029 0.12067 0.56697
O O_22_1 0.40622 0.00000 0.50000
O O_22_2 0.60579 0.21158 0.25000

_iza_sc_Energy_eV_TO2 = 0.970528

_iza_sc_FrameworkDensity = 30.345012

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.330632349 22.787627521 0.249461991 0.000147833 0.867033902 0.410290130 0.120668997 0.566973118 0.194240648 0.171164023 0.204660550 0.000240886 0.731927108 0.482095442 0.000001451 0.625461996 0.406224243 0.211582565 0.970528419
# Graph Descriptor
# 179
# 2
# 0 0 
# 6
# 0 20 0
# 0 35 0
# 0 7 1
# 0 33 1
# 1 22 1
# 1 29 1