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166_4_1366976 Dupes Run TOTOPOL

Structure Data

Name

166_4_1366976

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

18.912

UC volume (Å³)

4758.814

avg. TD₁₀

906

Lattice Parameters

14.660

25.567

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 58 81 108 154 194 237 292 352 428 504 568
VS T1	3.6.5.6.5.6
CS T2	1 4 10 21 31 54 82 111 149 188 246 299 348 417 495 571
VS T2	3.6.6.6.6.6
CS T3	1 4 12 21 38 55 78 116 155 194 233 292 373 430 482 556
VS T3	5.6.5.6.5.6
CS T4	1 4 9 18 32 51 80 115 154 198 246 296 353 422 499 574
VS T4	3.4.6.6.6.12

Topological Spheres data

D_i	D_f	D_sf
6.17	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_1366976_bgbmin.cif
# energy = 0.144682
#FD = 18.91 T-atoms/1000 Angstroms^3

_cell_length_a           14.6602
_cell_length_b           14.6602
_cell_length_c           25.5675
_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 0.46096 0.33526 0.00299
O O_11_1 0.36621 0.36621 0.00000
O O_11_2 0.56967 0.43033 -0.02250
O O_11_3 0.43316 0.21658 -0.02046
O O_12_1 0.48198 0.32979 0.06483
Si Si2 0.42525 0.21262 0.08942
O O_23_1 0.30920 0.15460 0.06578
O O_24_1 0.43287 0.21643 0.15298
Si Si3 0.19842 0.09921 0.03625
O O_33_1 0.18062 0.18062 0.00000
O O_34_1 0.12442 0.06221 0.08573
Si Si4 0.12358 0.06179 0.14940
O O_44_1 0.05900 0.11799 0.16781

_iza_sc_Energy_eV_TO2 = 0.144682

_iza_sc_FrameworkDensity = 18.912334

_iza_sc_avgTD10 = 904.600

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 80 115 154 198 246 296 353 422 499 574 
1 4 10 21 31 54 82 111 149 188 246 299 348 417 495 571 
1 4 12 21 38 55 78 116 155 194 233 292 373 430 482 556 
1 4 10 20 36 58 81 108 154 194 237 292 352 428 504 568

loop_
_iza_sc_VertexSymbols
3.4.6.6.6.12
3.6.6.6.6.6
5.6.5.6.5.6
3.6.5.6.5.6

#MMJT_TO_anneal_parms 28 14.660191994 25.567451497 0.460956625 0.335258577 0.002992765 0.212622808 0.089416204 0.099209973 0.036249115 0.061789066 0.149397458 0.366214969 0.430327479 -0.022499843 0.216579656 -0.020464660 0.481977042 0.329787097 0.064827759 0.154599258 0.065778184 0.216434499 0.152982374 0.180617981 0.062211774 0.085725571 0.117991156 0.167806781 0.144681544
# Graph Descriptor
# 166
# 4
# 0 12 12 12 
# 9
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 0 2
# 1 20 3
# 2 7 2
# 2 0 3
# 3 1 3