Viewer

164_3_155146 Dupes Run TOTOPOL

Structure Data

Name

164_3_155146

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

26.197

UC volume (Å³)

1374.172

avg. TD₁₀

818

Lattice Parameters

9.670

16.969

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

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 1.014

data_164_3_155146_bgbmin.cif
# energy = 0.608223
#FD = 26.20 T-atoms/1000 Angstroms^3

_cell_length_a           9.6701
_cell_length_b           9.6701
_cell_length_c           16.9687
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33514 0.00000 0.08408
O O_11_1 0.25680 0.00000 1.00000
O O_11_2 0.41314 0.20657 0.91430
O O_11_3 0.52115 0.04229 0.08058
O O_12_1 0.27239 0.00941 0.17015
Si Si2 0.37703 0.05344 0.24999
O O_22_1 0.48409 -0.03182 0.25008
O O_22_2 0.48769 0.24384 0.24969
O O_23_1 0.27225 0.00946 0.32983
Si Si3 0.33514 0.00000 0.41589
O O_33_1 0.25691 0.00000 0.50000
O O_33_2 0.41338 0.20669 0.58591
O O_33_3 0.52111 0.04223 0.41931

_iza_sc_Energy_eV_TO2 = 0.608223

_iza_sc_FrameworkDensity = 26.197492

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 31 9.670127121 16.968669304 0.335138915 0.000001468 0.084075661 0.377025299 0.053440935 0.249994080 0.335144661 0.000000142 0.415887769 0.256796410 0.206571482 0.914298597 0.042294332 0.080583492 0.272393188 0.009407933 0.170145246 -0.031821034 0.250078990 0.243844256 0.249687547 0.272250247 0.009458614 0.329832003 0.256907867 0.206690704 0.585905128 0.042225398 0.419311193 0.608222575
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 36 0
# 0 45 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 0 2
# 2 19 2
# 2 36 2
# 2 45 2