Viewer

166_4_600690 Dupes Run TOTOPOL

Structure Data

Name

166_4_600690

Type Code

AVE

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.416

UC volume (Å³)

8771.834

avg. TD₁₀

759

Lattice Parameters

12.904

60.830

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 71 95 123 155 194 239 285 331 379 435
VS T1	4.4.6.6.6.8
CS T2	1 4 9 17 30 49 72 97 126 160 196 233 275 326 384 443
VS T2	4.4.4.6.6.8
CS T3	1 4 10 20 33 49 68 92 123 158 195 234 279 330 381 433
VS T3	4.6.4.8.6.6
CS T4	1 4 9 17 30 50 75 100 126 157 194 234 275 322 377 438
VS T4	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
6.85	3.29	2.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_600690_bgbmin.cif
# energy = 0.008509
#FD = 16.42 T-atoms/1000 Angstroms^3

_cell_length_a           12.9039
_cell_length_b           12.9039
_cell_length_c           60.8300
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23604 0.23659 0.02562
O O_11_1 0.27008 0.27008 0.00000
O O_11_2 0.09511 0.19022 0.02931
O O_11_3 0.26451 0.13225 0.03272
O O_12_1 0.31536 0.35453 0.04042
Si Si2 0.33127 0.41859 0.06402
O O_22_1 0.45539 0.54461 0.06422
O O_22_2 0.22144 0.44288 0.06824
O O_23_1 0.33367 0.33347 0.08334
Si Si3 0.42150 0.33591 0.10263
O O_33_1 0.55674 0.44326 0.09808
O O_33_2 0.41966 0.20983 0.10288
O O_34_1 0.37558 0.35563 0.12615
Si Si4 0.33393 0.43179 0.14112
O O_44_1 0.33333 0.39633 0.16667
O O_44_2 0.42642 0.57358 0.13783
O O_44_3 0.20050 0.40100 0.13393

_iza_sc_Energy_eV_TO2 = 0.008509

_iza_sc_FrameworkDensity = 16.416190

_iza_sc_avgTD10 = 758.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 72 97 126 160 196 233 275 326 384 443 
1 4 10 20 33 50 71 95 123 155 194 239 285 331 379 435 
1 4 10 20 33 49 68 92 123 158 195 234 279 330 381 433 
1 4 9 17 30 50 75 100 126 157 194 234 275 322 377 438

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.6.6.6.8
4.6.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 41 12.903893321 60.830018962 0.236039976 0.236587401 0.025616698 0.331266603 0.418594958 0.064017169 0.421501097 0.335911500 0.102628217 0.333934262 0.431788801 0.141120487 0.270075749 0.190223965 0.029306404 0.132252525 0.032717427 0.315360255 0.354526643 0.040419119 0.544608419 0.064216383 0.442879994 0.068243442 0.333670206 0.333469055 0.083340018 0.443261757 0.098083328 0.209829761 0.102884499 0.375581426 0.355626033 0.126146248 0.396333846 0.573575419 0.137829653 0.401004782 0.133928117 0.008509419
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 0 3
# 3 20 3
# 3 34 3
# 3 35 3