Viewer

194_6_100124842 Dupes Run TOTOPOL

Structure Data

Name

194_6_100124842

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

19.372

UC volume (Å³)

7433.579

avg. TD₁₀

961

Lattice Parameters

24.596

14.188

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 37 57 84 115 154 200 251 305 361 432 518 598
VS T1	4.6.5.8_{2}.6.8_{2}
CS T2	1 4 9 18 34 61 95 127 165 214 265 314 367 432 508 592
VS T2	4.4.4.8_{2}.6.8
CS T3	1 4 10 23 42 61 88 130 175 214 252 303 377 458 525 592
VS T3	4.4.6.8.7.8
CS T4	1 4 9 17 32 53 82 119 155 195 244 300 366 433 490 558
VS T4	4.4.4.5.6.6
CS T5	1 4 12 24 40 60 86 121 160 206 263 326 387 445 509 583
VS T5	5.6.5.8_{2}.6.6
CS T6	1 4 10 20 35 57 84 114 155 205 256 317 386 450 509 571
VS T6	4.5.4.6.6.6

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_100124842_bgbmin.cif
# energy = 0.509825
#FD = 19.37 T-atoms/1000 Angstroms^3

_cell_length_a           24.5964
_cell_length_b           24.5964
_cell_length_c           14.1881
_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 0.40395 0.48010 0.00001
O O_11_1 0.44758 0.44758 0.00000
O O_11_2 0.45063 0.54937 -0.04876
O O_12_1 0.36951 0.49534 0.09477
O O_13_1 0.35298 0.42571 -0.07073
Si Si2 0.29596 0.47421 0.13671
O O_22_1 0.29343 0.46089 0.25000
O O_22_2 0.25619 0.51239 0.11312
O O_24_1 0.41076 0.25849 -0.08128
Si Si3 0.37556 0.29708 0.13954
O O_33_1 0.39139 0.31210 0.25000
O O_34_1 0.39095 0.25099 0.10615
O O_35_1 0.29910 0.25081 0.11947
Si Si4 0.36027 0.23357 0.00002
O O_44_1 0.32599 0.16299 0.00283
O O_46_1 0.23722 0.30415 0.05866
Si Si5 0.22987 0.18381 0.08917
O O_55_1 0.19008 0.19008 0.00000
O O_55_2 0.22591 0.11295 0.10065
O O_56_1 0.18742 0.19007 0.16113
Si Si6 0.18971 0.25762 0.14646
O O_66_1 0.20710 0.29233 0.25000
O O_66_2 0.11874 0.23747 0.12176

_iza_sc_Energy_eV_TO2 = 0.509825

_iza_sc_FrameworkDensity = 19.371555

_iza_sc_avgTD10 = 959.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 61 88 130 175 214 252 303 377 458 525 592 
1 4 9 18 34 61 95 127 165 214 265 314 367 432 508 592 
1 4 11 23 37 57 84 115 154 200 251 305 361 432 518 598 
1 4 9 17 32 53 82 119 155 195 244 300 366 433 490 558 
1 4 12 24 40 60 86 121 160 206 263 326 387 445 509 583 
1 4 10 20 35 57 84 114 155 205 256 317 386 450 509 571

loop_
_iza_sc_VertexSymbols
4.4.6.8.7.8
4.4.4.8_{2}.6.8
4.6.5.8_{2}.6.8_{2}
4.4.4.5.6.6
5.6.5.8_{2}.6.6
4.5.4.6.6.6

#MMJT_TO_anneal_parms 59 24.596369665 14.188136468 0.403953694 0.480099996 0.000006302 0.295958031 0.474205181 0.136711944 0.375564075 0.297081179 0.139543826 0.360270145 0.233568192 0.000020558 0.229869941 0.183814857 0.089173122 0.189714974 0.257621172 0.146458748 0.447581425 0.549365859 -0.048758178 0.369509390 0.495338446 0.094767441 0.352975945 0.425714488 -0.070726897 0.293428596 0.460894961 0.512386541 0.113123878 0.410761721 0.258490463 -0.081277968 0.391391879 0.312095054 0.390949896 0.250993138 0.106146872 0.299104054 0.250812074 0.119467551 0.162993424 0.002831083 0.237216339 0.304147941 0.058662823 0.190080229 0.112954384 0.100653975 0.187422766 0.190067122 0.161129585 0.207102270 0.292334765 0.237473918 0.121755996 0.509824592
# 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 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 37 3
# 3 7 5
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5