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166_4_971417 Dupes Run TOTOPOL

Structure Data

Name

166_4_971417

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

23.636

UC volume (Å³)

6092.409

avg. TD₁₀

840

Lattice Parameters

14.965

31.413

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 11 23 39 58 78 103 135 173 217 263 311 360 415 480
VS T3	4.6.6.6_{3}.6_{2}.6_{3}
CS T4	1 4 10 19 32 52 79 110 141 174 213 258 308 361 418 480
VS T4	4.6_{2}.4.6_{2}.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_166_4_971417_bgbmin.cif
# energy = 0.672634
#FD = 23.64 T-atoms/1000 Angstroms^3

_cell_length_a           14.9649
_cell_length_b           14.9649
_cell_length_c           31.4131
_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 0.46514 0.34429 0.16659
O O_11_1 0.58785 0.41215 0.15754
O O_11_2 0.43416 0.21708 0.16273
O O_12_1 0.40305 0.39955 0.13607
O O_12_2 0.21503 0.25515 0.11741
Si Si2 0.32142 0.34222 0.09658
O O_23_1 0.37047 0.27450 0.09546
O O_24_1 0.31729 0.40338 0.04871
Si Si3 0.47319 0.32771 0.07461
O O_33_1 0.54674 0.45326 0.08082
O O_33_2 0.53610 0.26805 0.08154
O O_34_1 0.40505 0.29361 0.03491
Si Si4 0.46790 0.32991 0.00000
O O_44_1 0.54990 0.45010 0.00218
O O_44_2 0.52619 0.26310 -0.00479

_iza_sc_Energy_eV_TO2 = 0.672634

_iza_sc_FrameworkDensity = 23.636092

_iza_sc_avgTD10 = 838.750

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 58 78 103 135 173 217 263 311 360 415 480 
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 10 20 34 53 78 109 143 176 211 254 307 365 423 482

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

#MMJT_TO_anneal_parms 41 14.964850232 31.413145951 0.465144213 0.344292295 0.166591992 0.321419424 0.342223705 0.096581267 0.473188909 0.327708819 0.074609539 0.467895498 0.329908877 0.000000061 0.412149540 0.157544514 0.217081785 0.162732489 0.403048052 0.399551025 0.136070284 0.215030164 0.255151269 0.117414117 0.370474617 0.274501094 0.095455871 0.317286630 0.403379322 0.048713740 0.453258868 0.080822935 0.268049284 0.081542196 0.405050853 0.293606108 0.034909444 0.450095714 0.002182961 0.263096700 -0.004788400 0.672633782
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 34 0
# 0 37 0
# 0 0 1
# 0 20 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 37 2
# 2 0 3
# 3 34 3
# 3 37 3