Viewer

194_6_100839473 Dupes Run TOTOPOL

Structure Data

Name

194_6_100839473

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

13.020

UC volume (Å³)

11059.603

avg. TD₁₀

641

Lattice Parameters

33.336

11.492

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 24 40 58 72 90 118 147 175 209 248 293 346
VS T1	4.4.4.5_{2}.6.8
CS T2	1 4 9 15 25 43 61 75 94 121 151 182 215 250 292 344
VS T2	4.4.4.5.5.8_{4}
CS T3	1 4 11 22 35 51 69 89 110 131 160 198 233 266 312 369
VS T3	4.8_{3}.5.8_{2}.5.8_{4}
CS T4	1 4 9 17 30 49 70 87 105 133 162 185 218 263 304 349
VS T4	4.4.4.6_{2}.6_{2}.0
CS T5	1 4 11 22 34 46 60 80 106 134 161 190 226 268 313 364
VS T5	4.6.6.6_{2}.6.6_{2}
CS T6	1 4 10 20 32 45 62 83 106 131 158 188 226 274 322 364
VS T6	4.5_{2}.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
21.31	21.05	2.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100839473_bgbmin.cif
# energy = 0.288698
#FD = 13.02 T-atoms/1000 Angstroms^3

_cell_length_a           33.3362
_cell_length_b           33.3362
_cell_length_c           11.4915
_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 0.42716 0.47688 0.02982
O O_11_1 0.43130 0.43130 0.00000
O O_11_2 0.47695 0.52305 0.07172
O O_12_1 0.37844 0.46797 0.10318
O O_13_1 0.41717 0.48546 -0.09869
Si Si2 0.32456 0.46379 0.11817
O O_22_1 0.30567 0.44075 0.25000
O O_24_1 0.32993 0.51830 0.13023
O O_25_1 0.28823 0.43100 0.00718
Si Si3 0.52174 0.40096 0.11781
O O_33_1 0.52722 0.39975 0.25000
O O_33_2 0.56753 0.43247 0.04857
O O_36_1 0.50829 0.35465 0.07826
Si Si4 0.33252 0.56991 0.09867
O O_44_1 0.38269 0.61731 0.13306
O O_44_2 0.28593 0.57187 0.13994
O O_46_1 0.32856 0.56911 -0.03917
Si Si5 0.43356 0.26146 0.11684
O O_55_1 0.41777 0.27175 0.25000
O O_55_2 0.41031 0.20515 0.09647
O O_56_1 0.48662 0.27981 0.13164
Si Si6 0.53036 0.32639 0.12517
O O_66_1 0.55438 0.34172 0.25000

_iza_sc_Energy_eV_TO2 = 0.288698

_iza_sc_FrameworkDensity = 13.020395

_iza_sc_avgTD10 = 639.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 45 62 83 106 131 158 188 226 274 322 364 
1 4 11 22 35 51 69 89 110 131 160 198 233 266 312 369 
1 4 9 15 24 40 58 72 90 118 147 175 209 248 293 346 
1 4 11 22 34 46 60 80 106 134 161 190 226 268 313 364 
1 4 9 17 30 49 70 87 105 133 162 185 218 263 304 349 
1 4 9 15 25 43 61 75 94 121 151 182 215 250 292 344

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.6.8
4.8_{3}.5.8_{2}.5.8_{4}
4.4.4.5_{2}.6.8
4.6.6.6_{2}.6.6_{2}
4.4.4.6_{2}.6_{2}.0
4.4.4.5.5.8_{4}

#MMJT_TO_anneal_parms 60 33.336155323 11.491498555 0.427159564 0.476876326 0.029818768 0.324555176 0.463788943 0.118166155 0.521741326 0.400963086 0.117807292 0.332521781 0.569910046 0.098674678 0.433556844 0.261456861 0.116844989 0.530358000 0.326387821 0.125166679 0.431302659 0.523050160 0.071718664 0.378435399 0.467970447 0.103184883 0.417165254 0.485456127 -0.098687370 0.305673332 0.440751669 0.329926087 0.518300586 0.130225881 0.288226812 0.431000956 0.007175788 0.527220854 0.399747515 0.432473695 0.048572736 0.508285629 0.354647271 0.078260327 0.617311608 0.133055914 0.571868069 0.139942327 0.328558197 0.569113708 -0.039171982 0.417773682 0.271746131 0.205152870 0.096466385 0.486620523 0.279807791 0.131639063 0.554382152 0.341724203 0.288698194
# 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 7 4
# 2 26 2
# 2 34 2
# 2 0 5
# 3 34 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5