Viewer

194_6_101413452 Dupes Run TOTOPOL

Structure Data

Name

194_6_101413452

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

17.941

UC volume (Å³)

8026.518

avg. TD₁₀

734

Lattice Parameters

19.047

25.546

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 73 96 126 163 200 239 285 333 378 428
VS T1	4.4.6.8_{3}.6.8_{4}
CS T2	1 4 9 17 29 43 59 82 113 149 188 229 273 321 372 427
VS T2	4.6.4.6_{2}.4.8
CS T3	1 4 9 18 32 50 71 95 123 156 196 237 276 323 378 433
VS T3	4.4.4.6.6.12
CS T4	1 4 9 16 26 42 64 90 122 158 191 221 257 308 374 445
VS T4	4.6.4.6_{2}.4.8
CS T5	1 4 10 20 34 52 74 100 129 161 196 234 276 324 381 443
VS T5	4.4.6.6_{2}.8.8_{6}
CS T6	1 4 9 16 26 41 61 84 109 139 179 229 282 330 374 422
VS T6	4.4.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
10.02	2.41	2.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101413452_bgbmin.cif
# energy = 0.232629
#FD = 17.94 T-atoms/1000 Angstroms^3

_cell_length_a           19.0473
_cell_length_b           19.0473
_cell_length_c           25.5464
_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 0.43239 0.41571 0.05749
O O_11_1 0.43678 0.43678 0.00000
O O_11_2 0.53105 0.46895 0.07462
O O_12_1 0.38089 0.45990 0.08000
O O_13_1 0.38380 0.31624 0.04205
Si Si2 0.33686 0.51536 0.09480
O O_22_1 0.39390 0.60610 0.07153
O O_22_2 0.24055 0.48109 0.07686
O O_24_1 0.34078 0.52222 0.15745
Si Si3 0.24128 0.32034 0.00000
O O_33_1 0.23137 0.23137 0.00000
O O_33_2 0.15651 0.31302 -0.01884
O O_35_1 0.24955 0.33390 0.06305
Si Si4 0.30245 0.44413 0.19369
O O_44_1 0.34775 0.46216 0.25000
O O_44_2 0.21010 0.42019 0.20134
O O_45_1 0.30418 0.37088 0.16366
Si Si5 0.23357 0.30570 0.12564
O O_55_1 0.14923 0.29847 0.14082
O O_56_1 0.22266 0.21783 0.14087
Si Si6 0.16753 0.16762 0.19335
O O_66_1 0.20560 0.21178 0.25000
O O_66_2 0.07653 0.15305 0.18767
O O_66_3 0.16042 0.08021 0.19392

_iza_sc_Energy_eV_TO2 = 0.232629

_iza_sc_FrameworkDensity = 17.940584

_iza_sc_avgTD10 = 733.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 71 95 123 156 196 237 276 323 378 433 
1 4 10 20 34 52 74 100 129 161 196 234 276 324 381 443 
1 4 10 20 33 51 73 96 126 163 200 239 285 333 378 428 
1 4 9 16 26 42 64 90 122 158 191 221 257 308 374 445 
1 4 9 17 29 43 59 82 113 149 188 229 273 321 372 427 
1 4 9 16 26 41 61 84 109 139 179 229 282 330 374 422

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.6.6_{2}.8.8_{6}
4.4.6.8_{3}.6.8_{4}
4.6.4.6_{2}.4.8
4.6.4.6_{2}.4.8
4.4.4.8.6.6

#MMJT_TO_anneal_parms 60 19.047280069 25.546378853 0.432394060 0.415711158 0.057485714 0.336857845 0.515357055 0.094803268 0.241276386 0.320340768 0.000000022 0.302445185 0.444134549 0.193688352 0.233572133 0.305695347 0.125638372 0.167534326 0.167624122 0.193348817 0.436784011 0.468949817 0.074621857 0.380891095 0.459901311 0.079998744 0.383799681 0.316242956 0.042045310 0.606095409 0.071532087 0.481093043 0.076861370 0.340779345 0.522220760 0.157446104 0.231365877 0.313020217 -0.018837168 0.249551875 0.333900678 0.063054974 0.347751439 0.462160422 0.420193505 0.201335848 0.304181371 0.370879828 0.163663366 0.298469588 0.140819112 0.222659458 0.217828527 0.140866779 0.205601870 0.211784461 0.153051038 0.187665703 0.080209200 0.193924373 0.232628503
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 7 2
# 2 35 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5