Viewer

166_4_967295 Dupes Run TOTOPOL

Structure Data

Name

166_4_967295

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.625

UC volume (Å³)

7731.339

avg. TD₁₀

840

Lattice Parameters

16.507

32.765

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482
VS T1	4.6.4.6_{2}.6.6
CS T2	1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482
VS T2	4.6_{2}.6.6.6.6_{2}
CS T3	1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480
VS T3	4.6_{2}.4.6_{2}.6.6
CS T4	1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480
VS T4	4.6.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
7.82	2.02	2.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_967295_bgbmin.cif
# energy = 0.006859
#FD = 18.63 T-atoms/1000 Angstroms^3

_cell_length_a           16.5066
_cell_length_b           16.5066
_cell_length_c           32.7649
_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 0.33506 0.47672 0.06054
O O_11_1 0.41781 0.58219 0.07018
O O_11_2 0.23542 0.47084 0.06672
O O_12_1 0.34168 0.40517 0.09194
O O_13_1 0.44918 0.34385 -0.01387
Si Si2 0.36248 0.32231 0.10314
O O_23_1 0.39654 0.29197 0.06250
O O_24_1 0.26803 0.23289 0.12046
O O_24_2 0.44439 0.36000 0.13721
Si Si3 0.48391 0.33337 0.03113
O O_33_1 0.56499 0.43501 0.04693
O O_33_2 0.52501 0.26250 0.02887
Si Si4 0.18661 0.18740 0.15475
O O_44_1 0.09327 0.18654 0.13831
O O_44_2 0.16217 0.08109 0.16428

_iza_sc_Energy_eV_TO2 = 0.006859

_iza_sc_FrameworkDensity = 18.625419

_iza_sc_avgTD10 = 838.750

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 78 109 143 176 211 254 307 365 423 482 
1 4 11 21 35 54 80 107 136 173 217 263 306 359 419 482 
1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480 
1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
4.6_{2}.6.6.6.6_{2}
4.6_{2}.4.6_{2}.6.6
4.6.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 41 16.506643162 32.764856697 0.335060445 0.476718013 0.060540173 0.362480776 0.322313839 0.103143807 0.483914046 0.333367152 0.031125464 0.186606031 0.187403793 0.154751888 0.582185678 0.070175103 0.470837842 0.066718903 0.341684112 0.405171663 0.091937533 0.449179892 0.343850690 -0.013869618 0.396544076 0.291974378 0.062502462 0.268028725 0.232894170 0.120459824 0.444390020 0.360002678 0.137207732 0.435012133 0.046925850 0.262502956 0.028871860 0.186535233 0.138309853 0.081085890 0.164279659 0.006858630
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 34 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 0 3
# 1 20 3
# 2 34 2
# 2 37 2
# 3 35 3
# 3 37 3