Viewer

194_6_110193159 Dupes Run TOTOPOL

Structure Data

Name

194_6_110193159

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.859

UC volume (Å³)

6299.397

avg. TD₁₀

933

Lattice Parameters

15.896

28.785

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 60 91 126 164 209 268 343 421 486 552 644
VS T1	4.6_{2}.6.8.6.8_{2}
CS T2	1 4 9 17 29 47 74 109 148 184 216 258 323 411 506 596
VS T2	4.4.4.6.6.6
CS T3	1 4 9 19 35 52 72 103 147 201 260 322 395 482 563 629
VS T3	4.6.4.8.4.12_{4}
CS T4	1 4 10 22 42 70 103 139 185 243 302 355 413 496 603 709
VS T4	4.6.4.8_{3}.6.6
CS T5	1 4 9 16 26 41 63 95 137 183 226 268 323 404 509 615
VS T5	4.4.4.8_{2}.6.6
CS T6	1 4 11 23 37 55 81 114 155 202 249 303 374 460 553 641
VS T6	4.6_{2}.6.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.80	2.74	1.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110193159_bgbmin.cif
# energy = 0.286607
#FD = 22.86 T-atoms/1000 Angstroms^3

_cell_length_a           15.8964
_cell_length_b           15.8964
_cell_length_c           28.7853
_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 0.19996 0.20038 0.05790
O O_11_1 0.19455 0.19455 0.00000
O O_11_2 0.09770 0.19540 0.07469
O O_11_3 0.20067 0.10034 0.07478
O O_12_1 0.30172 0.30652 0.08291
Si Si2 0.36136 0.43404 0.09601
O O_22_1 0.48320 0.51680 0.09032
O O_23_1 0.31933 0.47114 0.05493
O O_24_1 0.32186 0.44183 0.15010
Si Si3 0.29661 0.41312 0.00452
O O_33_1 0.34936 0.34936 0.00000
O O_33_2 0.17896 0.35792 -0.00520
O O_35_1 0.35259 0.48341 -0.03738
Si Si4 0.36702 0.43419 0.20213
O O_44_1 0.31092 0.43782 0.25000
O O_44_2 0.47471 0.52529 0.20367
O O_46_1 0.37790 0.33755 0.20505
Si Si5 0.50074 0.33387 0.08986
O O_55_1 0.61422 0.38578 0.09886
O O_55_2 0.44345 0.22173 0.09536
O O_56_1 0.46054 0.36529 0.13057
Si Si6 0.47091 0.33850 0.18257
O O_66_1 0.57405 0.42595 0.20293
O O_66_2 0.46413 0.23206 0.18732

_iza_sc_Energy_eV_TO2 = 0.286607

_iza_sc_FrameworkDensity = 22.859449

_iza_sc_avgTD10 = 931.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 70 103 139 185 243 302 355 413 496 603 709 
1 4 11 23 38 60 91 126 164 209 268 343 421 486 552 644 
1 4 11 23 37 55 81 114 155 202 249 303 374 460 553 641 
1 4 9 19 35 52 72 103 147 201 260 322 395 482 563 629 
1 4 9 17 29 47 74 109 148 184 216 258 323 411 506 596 
1 4 9 16 26 41 63 95 137 183 226 268 323 404 509 615

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
4.6_{2}.6.8.6.8_{2}
4.6_{2}.6.6.6.8_{2}
4.6.4.8.4.12_{4}
4.4.4.6.6.6
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 15.896353908 28.785319700 0.199959288 0.200376051 0.057895319 0.361363453 0.434037617 0.096005631 0.296609709 0.413124734 0.004516039 0.367018054 0.434189472 0.202126363 0.500735891 0.333874513 0.089855958 0.470913919 0.338497101 0.182571744 0.194551672 0.195404337 0.074688253 0.100335542 0.074776922 0.301719494 0.306522071 0.082912756 0.516801478 0.090321097 0.319325768 0.471138505 0.054933035 0.321858680 0.441826958 0.150096076 0.349355461 0.357915539 -0.005195654 0.352586592 0.483413234 -0.037375891 0.310915693 0.437819783 0.525289052 0.203673601 0.377899185 0.337551090 0.205052327 0.385778874 0.098857500 0.221725661 0.095364033 0.460535448 0.365286311 0.130569848 0.425946294 0.202926387 0.232064973 0.187315775 0.286607460
# 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 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5