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194_6_100577420 Dupes Run TOTOPOL

Structure Data

Name

194_6_100577420

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.201

UC volume (Å³)

6792.055

avg. TD₁₀

895

Lattice Parameters

23.224

14.541

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 61 87 114 151 204 261 307 349 409 488 573
VS T1	4.5.4.8.6.8
CS T2	1 4 11 24 38 55 85 125 166 202 236 293 373 443 501 562
VS T2	4.7_{2}.5.8.5.8
CS T3	1 4 9 19 34 53 77 103 135 179 233 291 345 398 467 549
VS T3	4.4.4.6.8.8_{2}
CS T4	1 4 9 18 30 49 77 106 141 189 247 303 349 397 470 564
VS T4	4.4.4.5.7_{2}.8_{2}
CS T5	1 4 10 20 31 47 72 100 137 181 228 286 346 400 460 528
VS T5	4.6.4.6.7_{3}.8
CS T6	1 4 10 20 34 55 82 117 157 196 241 296 362 436 506 568
VS T6	4.5.4.8.6.7

Topological Spheres data

D_i	D_f	D_sf
8.12	3.80	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100577420_bgbmin.cif
# energy = 0.241220
#FD = 21.20 T-atoms/1000 Angstroms^3

_cell_length_a           23.2243
_cell_length_b           23.2243
_cell_length_c           14.5407
_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 0.47722 0.39875 0.02430
O O_11_1 0.44386 0.44386 0.00000
O O_11_2 0.54994 0.45006 0.06944
O O_12_1 0.42345 0.34994 0.10381
O O_13_1 0.49022 0.35992 -0.06478
Si Si2 0.34515 0.33063 0.13516
O O_22_1 0.33887 0.34029 0.25000
O O_24_1 0.30699 0.35963 0.06298
O O_25_1 0.30091 0.25619 0.10616
Si Si3 0.30528 0.48058 0.14774
O O_33_1 0.33925 0.51039 0.25000
O O_33_2 0.25436 0.50872 0.11951
O O_34_1 0.25752 0.40224 0.16431
Si Si4 0.23234 0.34671 0.09258
O O_44_1 0.18079 0.36157 0.02919
O O_46_1 0.19232 0.27262 0.13457
Si Si5 0.26285 0.18862 0.15335
O O_55_1 0.29839 0.20298 0.25000
O O_55_2 0.27323 0.13662 0.09645
O O_56_1 0.18362 0.15967 0.16251
Si Si6 0.16051 0.19661 0.09628
O O_66_1 0.19229 0.19229 0.00000
O O_66_2 0.08004 0.16008 0.09077

_iza_sc_Energy_eV_TO2 = 0.241220

_iza_sc_FrameworkDensity = 21.201328

_iza_sc_avgTD10 = 894.167

loop_
_iza_sc_CoordinationSequence
1 4 11 24 38 55 85 125 166 202 236 293 373 443 501 562 
1 4 10 20 34 55 82 117 157 196 241 296 362 436 506 568 
1 4 10 21 38 61 87 114 151 204 261 307 349 409 488 573 
1 4 9 18 30 49 77 106 141 189 247 303 349 397 470 564 
1 4 9 19 34 53 77 103 135 179 233 291 345 398 467 549 
1 4 10 20 31 47 72 100 137 181 228 286 346 400 460 528

loop_
_iza_sc_VertexSymbols
4.7_{2}.5.8.5.8
4.5.4.8.6.7
4.5.4.8.6.8
4.4.4.5.7_{2}.8_{2}
4.4.4.6.8.8_{2}
4.6.4.6.7_{3}.8

#MMJT_TO_anneal_parms 59 23.224253211 14.540699087 0.477224858 0.398752382 0.024299258 0.345145563 0.330628081 0.135164127 0.305284503 0.480577912 0.147738151 0.232340545 0.346705961 0.092578813 0.262848049 0.188618259 0.153347570 0.160511253 0.196606468 0.096280695 0.443858950 0.450063632 0.069437901 0.423452852 0.349935442 0.103805022 0.490217641 0.359924865 -0.064781234 0.338873371 0.340285268 0.306988276 0.359632271 0.062980627 0.300906064 0.256193391 0.106161565 0.339252489 0.510385119 0.508720232 0.119508896 0.257521234 0.402236928 0.164314516 0.361572827 0.029190139 0.192324718 0.272617221 0.134571232 0.298391704 0.202978121 0.136615179 0.096445836 0.183620248 0.159668587 0.162513948 0.192291724 0.160084206 0.090772847 0.241220366
# 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 0 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5