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194_6_100565025 Dupes Run TOTOPOL

Structure Data

Name

194_6_100565025

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

21.364

UC volume (Å³)

6740.311

avg. TD₁₀

791

Lattice Parameters

23.304

14.331

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 50 71 99 130 165 209 253 305 370 445 523
VS T1	4.5.4.6_{2}.5.8
CS T2	1 4 11 22 36 53 72 97 130 172 214 267 340 412 478 532
VS T2	4.5.6.8.6.8
CS T3	1 4 9 16 26 44 71 102 135 168 203 240 277 322 393 498
VS T3	4.4.4.5_{2}.18_{4}.0
CS T4	1 4 10 17 26 44 70 102 136 172 206 236 271 318 398 502
VS T4	4.5.4.5.5.8
CS T5	1 4 9 17 30 52 78 99 119 151 209 285 363 431 493 558
VS T5	4.4.4.12_{4}.6.6_{2}
CS T6	1 4 11 21 33 48 68 100 136 173 209 247 301 369 452 526
VS T6	4.5.5.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
8.38	2.95	2.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100565025_bgbmin.cif
# energy = 0.245429
#FD = 21.36 T-atoms/1000 Angstroms^3

_cell_length_a           23.3044
_cell_length_b           23.3044
_cell_length_c           14.3309
_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 0.40391 0.47677 0.03791
O O_11_1 0.43650 0.43650 0.00000
O O_11_2 0.45822 0.54178 0.09459
O O_12_1 0.33989 0.42815 0.10204
O O_13_1 0.49812 0.38597 0.05763
Si Si2 0.31515 0.35393 0.14490
O O_22_1 0.28572 0.34822 0.25000
O O_24_1 0.37701 0.33957 0.14978
O O_25_1 0.25889 0.29913 0.07625
Si Si3 0.51535 0.36955 0.15755
O O_33_1 0.49357 0.39622 0.25000
O O_33_2 0.59740 0.40260 0.15786
O O_34_1 0.46395 0.29001 0.15521
Si Si4 0.38322 0.27231 0.15399
O O_44_1 0.34825 0.23394 0.25000
O O_45_1 0.34192 0.22776 0.06528
Si Si5 0.19849 0.27611 0.00000
O O_55_1 0.13463 0.26926 0.05308
O O_56_1 0.21075 0.17467 0.07597
Si Si6 0.12967 0.12661 0.10120
O O_66_1 0.10436 0.10436 0.00000
O O_66_2 0.07670 0.15341 0.13715
O O_66_3 0.11776 0.05888 0.15413

_iza_sc_Energy_eV_TO2 = 0.245429

_iza_sc_FrameworkDensity = 21.363991

_iza_sc_avgTD10 = 790.333

loop_
_iza_sc_CoordinationSequence
1 4 10 17 26 44 70 102 136 172 206 236 271 318 398 502 
1 4 11 21 33 48 68 100 136 173 209 247 301 369 452 526 
1 4 9 16 26 44 71 102 135 168 203 240 277 322 393 498 
1 4 10 19 32 50 71 99 130 165 209 253 305 370 445 523 
1 4 11 22 36 53 72 97 130 172 214 267 340 412 478 532 
1 4 9 17 30 52 78 99 119 151 209 285 363 431 493 558

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8
4.5.5.8.6_{2}.8
4.4.4.5_{2}.18_{4}.0
4.5.4.6_{2}.5.8
4.5.6.8.6.8
4.4.4.12_{4}.6.6_{2}

#MMJT_TO_anneal_parms 59 23.304394191 14.330912496 0.403907745 0.476769651 0.037912199 0.315151424 0.353927201 0.144903453 0.515345256 0.369551799 0.157554865 0.383216152 0.272314973 0.153989661 0.198494331 0.276107595 0.000000087 0.129667257 0.126614496 0.101199398 0.436498982 0.541779264 0.094587989 0.339886051 0.428146826 0.102038901 0.498118674 0.385972569 0.057626334 0.285721469 0.348220941 0.377009068 0.339573830 0.149775893 0.258885104 0.299133558 0.076246390 0.493573512 0.396221403 0.402604481 0.157861909 0.463954631 0.290006005 0.155207188 0.348247680 0.233943351 0.341918003 0.227762993 0.065284720 0.269260605 0.053075028 0.210746851 0.174665397 0.075972014 0.104357868 0.153408507 0.137151906 0.058878406 0.154128937 0.245428776
# 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 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 7 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5