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194_6_109783432 Dupes Run TOTOPOL

Structure Data

Name

194_6_109783432

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.210

UC volume (Å³)

5947.921

avg. TD₁₀

1043

Lattice Parameters

20.016

17.143

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 43 69 98 134 182 233 289 350 415 486 565 659
VS T1	5.6.5.6.5.8_{2}
CS T2	1 4 11 24 43 66 97 133 173 221 275 335 403 483 568 653
VS T2	4.6_{2}.5.8_{2}.5.8_{3}
CS T3	1 4 11 24 41 60 89 126 166 220 277 336 408 482 557 637
VS T3	4.6_{2}.5_{2}.8_{3}.8.8_{2}
CS T4	1 4 11 23 40 65 98 135 174 214 263 326 402 487 571 650
VS T4	4.8_{2}.5.6.6.6
CS T5	1 4 11 23 42 69 99 129 168 223 283 340 406 486 569 648
VS T5	4.5.5.6.6.8_{3}
CS T6	1 4 10 22 40 63 89 120 163 219 285 355 423 487 551 630
VS T6	4.6.4.8_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109783432_bgbmin.cif
# energy = 0.234073
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           20.0159
_cell_length_b           20.0159
_cell_length_c           17.1429
_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 0.14548 0.14518 0.09437
O O_11_1 0.14934 0.14934 0.00000
O O_11_2 0.06099 0.12199 0.12515
O O_11_3 0.16548 0.08274 0.12499
O O_12_1 0.20766 0.22196 0.13498
Si Si2 0.29492 0.25114 0.16310
O O_22_1 0.29795 0.21735 0.25000
O O_23_1 0.32753 0.33858 0.17185
O O_24_1 0.24084 0.34732 -0.09454
Si Si3 0.41471 0.39929 0.17009
O O_33_1 0.42709 0.44767 0.25000
O O_35_1 0.42480 0.44726 0.08847
O O_36_1 0.46641 0.35486 0.17429
Si Si4 0.23846 0.33443 0.00000
O O_44_1 0.28211 0.28211 0.00000
O O_44_2 0.14484 0.28968 0.02152
O O_45_1 0.28335 0.41846 0.06014
Si Si5 0.37630 0.48737 0.05576
O O_55_1 0.42064 0.57936 0.08944
O O_56_1 0.49575 0.37292 0.03571
Si Si6 0.51595 0.33864 0.11103
O O_66_1 0.60730 0.39270 0.13005
O O_66_2 0.49320 0.24660 0.10371

_iza_sc_Energy_eV_TO2 = 0.234073

_iza_sc_FrameworkDensity = 24.210057

_iza_sc_avgTD10 = 1042.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 89 120 163 219 285 355 423 487 551 630 
1 4 11 24 41 60 89 126 166 220 277 336 408 482 557 637 
1 4 11 24 43 66 97 133 173 221 275 335 403 483 568 653 
1 4 12 24 43 69 98 134 182 233 289 350 415 486 565 659 
1 4 11 23 42 69 99 129 168 223 283 340 406 486 569 648 
1 4 11 23 40 65 98 135 174 214 263 326 402 487 571 650

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
4.6_{2}.5_{2}.8_{3}.8.8_{2}
4.6_{2}.5.8_{2}.5.8_{3}
5.6.5.6.5.8_{2}
4.5.5.6.6.8_{3}
4.8_{2}.5.6.6.6

#MMJT_TO_anneal_parms 59 20.015917270 17.142929846 0.145475671 0.145175431 0.094373565 0.294917146 0.251137110 0.163100006 0.414712183 0.399287054 0.170094831 0.238460190 0.334426680 0.000000012 0.376301265 0.487369958 0.055759336 0.515948585 0.338636594 0.111030717 0.149344929 0.121989995 0.125145281 0.082740910 0.124986241 0.207661161 0.221956766 0.134978528 0.297950330 0.217347168 0.327528482 0.338579473 0.171847895 0.240844534 0.347319278 -0.094539300 0.427090983 0.447671207 0.424797747 0.447261652 0.088470418 0.466405731 0.354859470 0.174289951 0.282111394 0.289677759 0.021521324 0.283348403 0.418463627 0.060141901 0.579355363 0.089440682 0.495752438 0.372922725 0.035707442 0.392699695 0.130045670 0.246599387 0.103705084 0.234072847
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 7 5
# 5 34 5
# 5 37 5