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194_6_110008700 Dupes Run TOTOPOL

Structure Data

Name

194_6_110008700

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.025

UC volume (Å³)

6848.952

avg. TD₁₀

867

Lattice Parameters

13.831

41.343

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 56 78 102 137 181 231 289 350 406 460 521
VS T1	4.4.6_{2}.8_{2}.6_{3}.8_{3}
CS T2	1 4 10 20 34 54 78 104 135 172 217 270 332 404 479 550
VS T2	4.6.4.6_{2}.6_{2}.8
CS T3	1 4 10 19 32 52 78 108 140 176 222 278 339 400 461 526
VS T3	4.6.4.6_{3}.6_{2}.8
CS T4	1 4 10 20 35 55 78 107 145 187 233 288 344 400 467 538
VS T4	4.4.6.6_{2}.6.6_{2}
CS T5	1 4 10 20 34 54 80 112 150 191 235 282 336 400 471 547
VS T5	4.4.6.8.6_{2}.8
CS T6	1 4 9 18 34 58 88 120 153 189 231 281 336 395 466 554
VS T6	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
7.40	2.54	2.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110008700_bgbmin.cif
# energy = 0.269287
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           13.8307
_cell_length_b           13.8307
_cell_length_c           41.3433
_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 0.22480 0.22579 0.03705
O O_11_1 0.26389 0.26389 0.00000
O O_11_2 0.09317 0.18633 0.04059
O O_11_3 0.24418 0.12209 0.04628
O O_12_1 0.29770 0.33159 0.06119
Si Si2 0.33247 0.46130 0.06910
O O_22_1 0.45589 0.54411 0.05482
O O_22_2 0.24424 0.48848 0.05155
O O_23_1 0.33258 0.48595 0.10829
Si Si3 0.36676 0.43933 0.13804
O O_33_1 0.50220 0.49780 0.13350
O O_34_1 0.33447 0.46779 0.17705
O O_35_1 0.29276 0.30993 0.12575
Si Si4 0.30162 0.41139 0.21587
O O_44_1 0.33434 0.48572 0.25000
O O_44_2 0.16586 0.33172 0.21742
O O_46_1 0.36926 0.34783 0.22032
Si Si5 0.22501 0.21809 0.15059
O O_55_1 0.11364 0.22727 0.16256
O O_55_2 0.18866 0.09433 0.13655
O O_56_1 0.33564 0.26164 0.17293
Si Si6 0.44051 0.32516 0.19709
O O_66_1 0.55505 0.44495 0.18682
O O_66_2 0.47251 0.23625 0.21221

_iza_sc_Energy_eV_TO2 = 0.269287

_iza_sc_FrameworkDensity = 21.024994

_iza_sc_avgTD10 = 866.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 58 88 120 153 189 231 281 336 395 466 554 
1 4 10 20 34 54 80 112 150 191 235 282 336 400 471 547 
1 4 10 20 35 55 78 107 145 187 233 288 344 400 467 538 
1 4 10 20 35 56 78 102 137 181 231 289 350 406 460 521 
1 4 10 19 32 52 78 108 140 176 222 278 339 400 461 526 
1 4 10 20 34 54 78 104 135 172 217 270 332 404 479 550

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.6.8.6_{2}.8
4.4.6.6_{2}.6.6_{2}
4.4.6_{2}.8_{2}.6_{3}.8_{3}
4.6.4.6_{3}.6_{2}.8
4.6.4.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 61 13.830736533 41.343321456 0.224800126 0.225791417 0.037052620 0.332469698 0.461296986 0.069097996 0.366756046 0.439333436 0.138038779 0.301615937 0.411389494 0.215869330 0.225005766 0.218090170 0.150588349 0.440506170 0.325157942 0.197093946 0.263890950 0.186333906 0.040589521 0.122091373 0.046280408 0.297698119 0.331587321 0.061189430 0.544105899 0.054818704 0.488476008 0.051548437 0.332582832 0.485947779 0.108294717 0.497804738 0.133500970 0.334474235 0.467794517 0.177050322 0.292762793 0.309934816 0.125750413 0.334335806 0.485715727 0.331716382 0.217415522 0.369256971 0.347830405 0.220318062 0.227273564 0.162562317 0.094330060 0.136550341 0.335639574 0.261642110 0.172926144 0.444946019 0.186821076 0.236253379 0.212207900 0.269287013
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5