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194_6_100372146 Dupes Run TOTOPOL

Structure Data

Name

194_6_100372146

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.737

UC volume (Å³)

7295.818

avg. TD₁₀

793

Lattice Parameters

24.451

14.091

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 46 67 95 124 160 219 299 384 464 527 569
VS T1	4.6.4.6.4.10_{4}
CS T2	1 4 8 12 18 30 50 77 106 133 168 231 328 438 529 584
VS T2	4.4.4.6.4.6
CS T3	1 4 9 18 33 51 74 108 143 174 216 268 329 415 503 571
VS T3	4.4.4.6.6_{2}.8
CS T4	1 4 9 19 36 53 73 106 142 180 228 274 322 394 485 583
VS T4	4.4.4.8.6_{2}.8
CS T5	1 4 11 21 33 53 77 102 139 186 238 302 378 456 528 594
VS T5	4.6.6.8.8_{2}.10_{2}
CS T6	1 4 8 14 26 48 80 113 145 178 205 237 288 356 450 567
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
9.19	7.05	3.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100372146_bgbmin.cif
# energy = 0.293955
#FD = 19.74 T-atoms/1000 Angstroms^3

_cell_length_a           24.4508
_cell_length_b           24.4508
_cell_length_c           14.0915
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39985 0.47642 0.00000
O O_11_1 0.44016 0.44016 0.00000
O O_11_2 0.44770 0.55230 -0.00335
O O_12_1 0.35462 0.45870 0.08581
O O_13_1 0.45311 0.35430 0.09519
Si Si2 0.32080 0.39687 0.14576
O O_22_1 0.33404 0.42246 0.25000
O O_23_1 0.34975 0.35171 0.12906
O O_24_1 0.24673 0.35981 0.12645
Si Si3 0.38089 0.30765 0.13425
O O_33_1 0.37939 0.28695 0.25000
O O_34_1 0.34389 0.24958 0.05416
Si Si4 0.21749 0.30512 0.04873
O O_44_1 0.13994 0.27987 0.05688
O O_45_1 0.23962 0.24864 0.08736
Si Si5 0.23123 0.17846 0.13796
O O_55_1 0.22671 0.18564 0.25000
O O_55_2 0.26605 0.13303 0.11986
O O_56_1 0.16794 0.13664 0.09530
Si Si6 0.10354 0.10563 0.13617
O O_66_1 0.10623 0.10734 0.25000
O O_66_2 0.07191 0.14382 0.09570
O O_66_3 0.06982 0.03491 0.09769

_iza_sc_Energy_eV_TO2 = 0.293955

_iza_sc_FrameworkDensity = 19.737285

_iza_sc_avgTD10 = 791.667

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 48 80 113 145 178 205 237 288 356 450 567 
1 4 9 18 33 51 74 108 143 174 216 268 329 415 503 571 
1 4 9 19 36 53 73 106 142 180 228 274 322 394 485 583 
1 4 11 21 33 53 77 102 139 186 238 302 378 456 528 594 
1 4 9 18 31 46 67 95 124 160 219 299 384 464 527 569 
1 4 8 12 18 30 50 77 106 133 168 231 328 438 529 584

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.6.6_{2}.8
4.4.4.8.6_{2}.8
4.6.6.8.8_{2}.10_{2}
4.6.4.6.4.10_{4}
4.4.4.6.4.6

#MMJT_TO_anneal_parms 60 24.450792725 14.091543274 0.399846594 0.476415876 0.000000019 0.320801751 0.396870443 0.145764165 0.380889677 0.307649910 0.134246109 0.217491415 0.305116508 0.048732354 0.231234447 0.178463547 0.137955551 0.103537772 0.105630719 0.136169511 0.440158421 0.552299484 -0.003345789 0.354616223 0.458701957 0.085805814 0.453110284 0.354299676 0.095191342 0.334044995 0.422456716 0.349748467 0.351707476 0.129058432 0.246726386 0.359805180 0.126445084 0.379393332 0.286951856 0.343886627 0.249578441 0.054161349 0.279870247 0.056880700 0.239616653 0.248644131 0.087359177 0.226711478 0.185638478 0.133025618 0.119860037 0.167943264 0.136644403 0.095299320 0.106233279 0.107340019 0.143817887 0.095698653 0.034909326 0.097693776 0.293954867
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5