Viewer

194_6_100654937 Dupes Run TOTOPOL

Structure Data

Name

194_6_100654937

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

17.413

UC volume (Å³)

8269.631

avg. TD₁₀

730

Lattice Parameters

20.755

22.168

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 33 46 68 101 139 174 208 249 302 368 442
VS T1	4.6.4.6.4.6
CS T2	1 4 10 18 31 50 71 96 130 173 214 260 312 369 435 502
VS T2	4.5.4.8.5_{2}.12_{2}
CS T3	1 4 11 21 33 47 66 93 124 164 209 249 293 351 412 482
VS T3	4.5.5_{2}.6.12.22_{4}
CS T4	1 4 9 16 29 48 72 98 123 162 207 253 311 372 433 497
VS T4	4.4.4.12.5.12
CS T5	1 4 10 18 28 41 59 83 113 150 191 241 291 341 406 483
VS T5	4.5.4.6.6.8_{2}
CS T6	1 4 9 15 23 40 65 92 121 154 198 250 305 367 434 502
VS T6	4.4.4.5.6.12

Topological Spheres data

D_i	D_f	D_sf
10.95	4.34	3.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100654937_bgbmin.cif
# energy = 0.295290
#FD = 17.41 T-atoms/1000 Angstroms^3

_cell_length_a           20.7547
_cell_length_b           20.7547
_cell_length_c           22.1678
_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 0.46136 0.39930 0.04799
O O_11_1 0.44062 0.44062 0.00000
O O_11_2 0.55388 0.44612 0.04529
O O_12_1 0.42796 0.40500 0.11792
O O_13_1 0.32096 0.41541 -0.01008
Si Si2 0.40457 0.35476 0.18208
O O_22_1 0.42336 0.39623 0.25000
O O_24_1 0.44737 0.31122 0.17498
O O_25_1 0.31829 0.29169 0.17911
Si Si3 0.23916 0.34099 0.00000
O O_33_1 0.18513 0.37026 0.02283
O O_36_1 0.21900 0.26131 0.04376
O O_36_2 0.22000 0.31295 -0.06836
Si Si4 0.53078 0.33284 0.17972
O O_44_1 0.54587 0.33354 0.25000
O O_44_2 0.58516 0.41484 0.15296
O O_44_3 0.54374 0.27187 0.14542
Si Si5 0.26599 0.20199 0.18679
O O_55_1 0.22446 0.18556 0.25000
O O_55_2 0.31021 0.15511 0.18262
O O_56_1 0.20065 0.17129 0.13834
Si Si6 0.22479 0.18347 0.07029
O O_66_1 0.19420 0.09710 0.03872

_iza_sc_Energy_eV_TO2 = 0.295290

_iza_sc_FrameworkDensity = 17.413034

_iza_sc_avgTD10 = 729.167

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 47 66 93 124 164 209 249 293 351 412 482 
1 4 10 18 28 41 59 83 113 150 191 241 291 341 406 483 
1 4 10 18 31 50 71 96 130 173 214 260 312 369 435 502 
1 4 9 16 24 33 46 68 101 139 174 208 249 302 368 442 
1 4 9 15 23 40 65 92 121 154 198 250 305 367 434 502 
1 4 9 16 29 48 72 98 123 162 207 253 311 372 433 497

loop_
_iza_sc_VertexSymbols
4.5.5_{2}.6.12.22_{4}
4.5.4.6.6.8_{2}
4.5.4.8.5_{2}.12_{2}
4.6.4.6.4.6
4.4.4.5.6.12
4.4.4.12.5.12

#MMJT_TO_anneal_parms 60 20.754731905 22.167828499 0.461363794 0.399296444 0.047990818 0.404568587 0.354764801 0.182080724 0.239160503 0.340991095 0.000000511 0.530781468 0.332836692 0.179720323 0.265994234 0.201993452 0.186789356 0.224785367 0.183465343 0.070290768 0.440615102 0.446117310 0.045293792 0.427960290 0.405004678 0.117924173 0.320955508 0.415414793 -0.010078566 0.423357562 0.396227957 0.447374637 0.311218456 0.174978014 0.318288472 0.291688791 0.179110558 0.370262058 0.022833757 0.219002371 0.261313179 0.043755326 0.219996141 0.312945690 -0.068364582 0.545866643 0.333542381 0.414835609 0.152963756 0.271870590 0.145415170 0.224464541 0.185561633 0.155107024 0.182616695 0.200647931 0.171292124 0.138344169 0.097098960 0.038717637 0.295289501
# 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 3
# 1 0 4
# 2 35 2
# 2 0 5
# 2 7 5
# 3 26 3
# 3 34 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 37 5