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166_4_538029 Dupes Run TOTOPOL

Structure Data

Name

166_4_538029

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

20.914

UC volume (Å³)

6885.396

avg. TD₁₀

787

Lattice Parameters

20.154

19.575

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 72 99 132 169 210 257 311 373 436 495
VS T1	4.6.4.8.4.8
CS T2	1 4 9 16 25 38 59 92 136 180 215 247 291 355 432 509
VS T2	4.4.4.6.6.8
CS T3	1 4 9 18 33 51 69 92 127 171 217 263 307 353 415 496
VS T3	4.4.4.8.12.12_{2}
CS T4	1 4 9 17 29 46 69 99 134 169 208 253 298 354 430 510
VS T4	4.4.4.6.8.10_{2}

Topological Spheres data

D_i	D_f	D_sf
9.61	0.77	0.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_538029_bgbmin.cif
# energy = 0.142300
#FD = 20.91 T-atoms/1000 Angstroms^3

_cell_length_a           20.1535
_cell_length_b           20.1535
_cell_length_c           19.5748
_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 0.45379 0.39864 0.06631
O O_11_1 0.41836 0.41836 0.00000
O O_11_2 0.54720 0.45280 0.06469
O O_12_1 0.42636 0.30683 0.06392
O O_13_1 0.24538 0.32539 0.19502
Si Si2 0.33763 0.24339 0.08563
O O_22_1 0.33333 0.23298 0.16667
O O_22_2 0.31336 0.15668 0.05385
O O_23_1 0.28256 0.28449 0.07010
Si Si3 0.21475 0.28624 0.11981
O O_33_1 0.15749 0.31498 0.08628
O O_34_1 0.16333 0.19970 0.13400
Si Si4 0.13680 0.13727 0.07567
O O_44_1 0.17018 0.17018 0.00000
O O_44_2 0.04488 0.08977 0.07304
O O_44_3 0.16892 0.08446 0.10054

_iza_sc_Energy_eV_TO2 = 0.142300

_iza_sc_FrameworkDensity = 20.913895

_iza_sc_avgTD10 = 786.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 51 69 92 127 171 217 263 307 353 415 496 
1 4 9 17 30 49 72 99 132 169 210 257 311 373 436 495 
1 4 9 17 29 46 69 99 134 169 208 253 298 354 430 510 
1 4 9 16 25 38 59 92 136 180 215 247 291 355 432 509

loop_
_iza_sc_VertexSymbols
4.4.4.8.12.12_{2}
4.6.4.8.4.8
4.4.4.6.8.10_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 39 20.153472625 19.574792048 0.453786811 0.398644996 0.066313899 0.337633365 0.243389513 0.085634020 0.214750495 0.286243745 0.119813499 0.136796549 0.137273882 0.075665715 0.418360587 0.452800399 0.064687302 0.426355072 0.306829873 0.063922734 0.245376061 0.325392575 0.195024156 0.232976690 0.156678472 0.053854617 0.282556160 0.284492846 0.070099101 0.314978901 0.086281499 0.163333981 0.199699464 0.134000290 0.170179180 0.089765802 0.073035022 0.084461564 0.100536403 0.142299797
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 0 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3