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194_6_102085533 Dupes Run TOTOPOL

Structure Data

Name

194_6_102085533

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

17.643

UC volume (Å³)

8161.734

avg. TD₁₀

707

Lattice Parameters

22.753

18.205

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 46 66 92 123 160 199 237 274 314 368 434
VS T1	4.4.4.8_{3}.8.8_{2}
CS T2	1 4 10 16 26 41 60 82 107 146 191 235 272 306 354 415
VS T2	4.6.4.6.6.6_{3}
CS T3	1 4 9 16 25 38 57 82 114 150 187 229 272 313 355 401
VS T3	4.4.4.8.6.6_{3}
CS T4	1 4 10 20 31 40 52 78 121 170 213 247 278 314 359 413
VS T4	4.6.4.6_{2}.6.8_{4}
CS T5	1 4 10 20 34 53 75 97 120 145 178 221 270 326 386 447
VS T5	4.6_{4}.4.12_{2}.6.6
CS T6	1 4 8 13 22 37 56 78 104 137 181 229 271 305 338 387
VS T6	4.4.4.6_{2}.4.6_{3}

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_102085533_bgbmin.cif
# energy = 0.454479
#FD = 17.64 T-atoms/1000 Angstroms^3

_cell_length_a           22.7527
_cell_length_b           22.7527
_cell_length_c           18.2048
_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 0.45916 0.40665 0.05710
O O_11_1 0.39763 0.39763 0.00000
O O_11_2 0.51656 0.48344 0.05886
O O_12_1 0.43030 0.39251 0.13852
O O_13_1 0.36476 0.49884 -0.03511
Si Si2 0.40933 0.45087 0.15338
O O_22_1 0.47533 0.52467 0.18355
O O_23_1 0.39595 0.47745 0.08483
O O_24_1 0.32758 0.41138 0.17994
Si Si3 0.33045 0.46198 0.04040
O O_35_1 0.30172 0.49495 0.09512
O O_36_1 0.27725 0.38719 0.00548
Si Si4 0.24157 0.35368 0.17178
O O_44_1 0.22238 0.30958 0.25000
O O_44_2 0.19558 0.39116 0.17398
O O_46_1 0.21813 0.30764 0.09290
Si Si5 0.32948 0.54263 0.16929
O O_55_1 0.31489 0.50565 0.25000
O O_55_2 0.40913 0.59087 0.16036
O O_55_3 0.29414 0.58828 0.16992
Si Si6 0.30698 0.22250 0.00000
O O_66_1 0.25167 0.25167 0.00000
O O_66_2 0.28716 0.14358 0.02790

_iza_sc_Energy_eV_TO2 = 0.454479

_iza_sc_FrameworkDensity = 17.643412

_iza_sc_avgTD10 = 705.667

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 37 56 78 104 137 181 229 271 305 338 387 
1 4 9 16 25 38 57 82 114 150 187 229 272 313 355 401 
1 4 10 16 26 41 60 82 107 146 191 235 272 306 354 415 
1 4 9 18 31 46 66 92 123 160 199 237 274 314 368 434 
1 4 10 20 31 40 52 78 121 170 213 247 278 314 359 413 
1 4 10 20 34 53 75 97 120 145 178 221 270 326 386 447

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.6_{3}
4.4.4.8.6.6_{3}
4.6.4.6.6.6_{3}
4.4.4.8_{3}.8.8_{2}
4.6.4.6_{2}.6.8_{4}
4.6_{4}.4.12_{2}.6.6

#MMJT_TO_anneal_parms 59 22.752650802 18.204773794 0.459155437 0.406653967 0.057097936 0.409331654 0.450874501 0.153384138 0.330451183 0.461980991 0.040397139 0.241570822 0.353680005 0.171776605 0.329478814 0.542628173 0.169287080 0.306979525 0.222499646 0.000001406 0.397632476 0.483436924 0.058862912 0.430297616 0.392509123 0.138516241 0.364762363 0.498837736 -0.035113790 0.524666359 0.183546207 0.395947874 0.477452357 0.084828477 0.327577250 0.411384188 0.179935994 0.301724349 0.494947421 0.095123116 0.277250322 0.387189578 0.005478627 0.222379577 0.309577013 0.391156908 0.173984746 0.218125857 0.307637791 0.092896500 0.314885321 0.505649658 0.590869296 0.160357964 0.588278480 0.169922910 0.251672413 0.143578832 0.027901703 0.454479259
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 5
# 3 26 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 7 5
# 5 37 5