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166_5_56023252 Dupes Run TOTOPOL

Structure Data

Name

166_5_56023252

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.486

UC volume (Å³)

10293.832

avg. TD₁₀

751

Lattice Parameters

16.904

41.599

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 47 70 98 126 155 186 223 273 332 385 430
VS T1	4.4.4.6.6.12
CS T2	1 4 10 20 33 50 70 92 122 157 194 236 276 318 370 428
VS T2	4.4.6.6.6.12
CS T3	1 4 10 19 30 46 70 100 130 157 186 223 270 325 383 437
VS T3	4.6.4.6.6.6
CS T4	1 4 10 20 34 51 69 90 120 159 199 236 274 316 364 423
VS T4	4.6.4.6.6.8
CS T5	1 4 9 17 29 47 72 100 127 153 183 223 273 328 382 431
VS T5	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.80	2.84	2.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_56023252_bgbmin.cif
# energy = 0.022017
#FD = 17.49 T-atoms/1000 Angstroms^3

_cell_length_a           16.9037
_cell_length_b           16.9037
_cell_length_c           41.5990
_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 0.29186 0.23929 0.03264
O O_11_1 0.24153 0.24153 0.00000
O O_11_2 0.30517 0.15259 0.03043
O O_12_1 0.39325 0.32889 0.03484
O O_13_1 0.22910 0.22684 0.06431
Si Si2 0.48287 0.33651 0.05260
O O_22_1 0.57485 0.42515 0.03928
O O_22_2 0.48916 0.24458 0.04651
O O_24_1 0.47183 0.34880 0.09041
Si Si3 0.22827 0.27158 0.09881
O O_33_1 0.14912 0.29825 0.09849
O O_34_1 0.32529 0.36500 0.10215
O O_35_1 0.20963 0.20066 0.12858
Si Si4 0.42881 0.39770 0.11220
O O_44_1 0.49207 0.50793 0.10945
O O_45_1 0.42597 0.36645 0.14823
Si Si5 0.48544 0.33206 0.16667
O O_55_1 0.59323 0.40677 0.16246
O O_55_2 0.46476 0.23238 0.15371

_iza_sc_Energy_eV_TO2 = 0.022017

_iza_sc_FrameworkDensity = 17.486088

_iza_sc_avgTD10 = 750.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 51 69 90 120 159 199 236 274 316 364 423 
1 4 9 17 29 47 72 100 127 153 183 223 273 328 382 431 
1 4 10 20 33 50 70 92 122 157 194 236 276 318 370 428 
1 4 9 18 31 47 70 98 126 155 186 223 273 332 385 430 
1 4 10 19 30 46 70 100 130 157 186 223 270 325 383 437

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.4.4.6.6.8
4.4.6.6.6.12
4.4.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 50 16.903744667 41.599045125 0.291863813 0.239292526 0.032637019 0.482867424 0.336508635 0.052602517 0.228271416 0.271578862 0.098806649 0.428807787 0.397699946 0.112198056 0.485440665 0.332058758 0.166666628 0.241527674 0.152585933 0.030428937 0.393249300 0.328890924 0.034842012 0.229096256 0.226838302 0.064306671 0.425147536 0.039277224 0.244581903 0.046507357 0.471828279 0.348800601 0.090412817 0.298248406 0.098494250 0.325292987 0.365000916 0.102154231 0.209625785 0.200663240 0.128576685 0.507933535 0.109453122 0.425974454 0.366446075 0.148232641 0.406772527 0.162455120 0.232379110 0.153710236 0.022017454
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 37 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 37 1
# 1 0 3
# 2 35 2
# 2 0 3
# 2 20 4
# 3 34 3
# 3 0 4
# 4 34 4
# 4 37 4