Viewer

167-2_1_1322 Dupes Run TOTOPOL

Structure Data

Name

167-2_1_1322

Type Code

n/a

Spacegroup

167

R -3 c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

3.355

UC volume (Å³)

3577.148

avg. TD₁₀

1334

Lattice Parameters

36.914

16.593

Topological Data

CS and VS

CS T1	1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781
VS T1	6.6_{2}.6.6_{2}.6.8_{4}

Topological Spheres data

D_i	D_f	D_sf
13.27	10.76	3.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_1322_bgbmin.cif
# energy = 0.003234
#FD = 3.35 T-atoms/1000 Angstroms^3

_cell_length_a           36.9140
_cell_length_b           36.9140
_cell_length_c           36.9140
_cell_angle_alpha        16.5926
_cell_angle_beta         16.5926
_cell_angle_gamma        16.5926
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.05749 0.98338 0.28778
O O_11_1 0.77559 0.72441 0.25000
O O_11_2 1.22002 0.27998 0.25000
O O_11_3 1.05478 1.00076 0.28066

_iza_sc_Energy_eV_TO2 = 0.003234

_iza_sc_FrameworkDensity = 3.354610

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 36.914006128 0.289596220 1.057493393 0.983377133 0.287782577 0.724410408 0.279976901 1.054778761 1.000755984 0.280659916 0.003234438
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 34 0
# 0 47 0
# 0 52 0