Viewer

194_6_101030412 Dupes Run TOTOPOL

Structure Data

Name

194_6_101030412

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

16.409

UC volume (Å³)

8775.800

avg. TD₁₀

684

Lattice Parameters

29.644

11.531

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 46 64 84 109 141 181 222 257 303 362 419
VS T1	4.4.5.8.5.8_{2}
CS T2	1 4 10 17 26 40 57 81 110 141 179 219 252 293 353 417
VS T2	4.4.5_{2}.6.24.0
CS T3	1 4 10 20 32 47 66 87 113 144 181 226 272 315 362 426
VS T3	4.4.6.6.10.18_{50}
CS T4	1 4 10 18 30 42 59 82 117 147 177 214 265 309 357 423
VS T4	4.4.5.5.5_{2}.6
CS T5	1 4 9 15 23 39 60 79 100 132 174 214 250 288 339 407
VS T5	4.5_{2}.4.6.4.24
CS T6	1 4 10 18 30 43 60 87 119 154 188 220 259 310 369 432
VS T6	4.4.5_{2}.8.10_{2}.12_{15}

Topological Spheres data

D_i	D_f	D_sf
15.07	14.63	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101030412_bgbmin.cif
# energy = 0.234558
#FD = 16.41 T-atoms/1000 Angstroms^3

_cell_length_a           29.6444
_cell_length_b           29.6444
_cell_length_c           11.5311
_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 0.41969 0.48287 0.00000
O O_11_1 0.45468 0.45468 0.00000
O O_11_2 0.45700 0.54300 -0.03614
O O_12_1 0.38620 0.48239 0.11906
O O_13_1 0.38233 0.45269 -0.11336
Si Si2 0.32856 0.48109 0.12370
O O_22_1 0.32700 0.50846 0.25000
O O_24_1 0.27667 0.42197 0.12413
O O_25_1 0.32325 0.50635 -0.00165
Si Si3 0.39930 0.32775 0.08923
O O_35_1 0.41267 0.28100 0.10588
O O_36_1 0.34203 0.31380 0.14017
O O_36_2 0.39057 0.33976 -0.03849
Si Si4 0.22927 0.36011 0.11977
O O_44_1 0.21334 0.34276 0.25000
O O_44_2 0.17621 0.35241 0.05372
O O_46_1 0.25087 0.31954 0.08138
Si Si5 0.47235 0.29048 0.11917
O O_55_1 0.49540 0.31625 0.25000
O O_55_2 0.46779 0.23389 0.11576
Si Si6 0.31140 0.34681 0.12961
O O_66_1 0.31744 0.37562 0.25000

_iza_sc_Energy_eV_TO2 = 0.234558

_iza_sc_FrameworkDensity = 16.408758

_iza_sc_avgTD10 = 683.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 30 43 60 87 119 154 188 220 259 310 369 432 
1 4 10 19 31 46 64 84 109 141 181 222 257 303 362 419 
1 4 10 18 30 42 59 82 117 147 177 214 265 309 357 423 
1 4 9 15 23 39 60 79 100 132 174 214 250 288 339 407 
1 4 10 20 32 47 66 87 113 144 181 226 272 315 362 426 
1 4 10 17 26 40 57 81 110 141 179 219 252 293 353 417

loop_
_iza_sc_VertexSymbols
4.4.5_{2}.8.10_{2}.12_{15}
4.4.5.8.5.8_{2}
4.4.5.5.5_{2}.6
4.5_{2}.4.6.4.24
4.4.6.6.10.18_{50}
4.4.5_{2}.6.24.0

#MMJT_TO_anneal_parms 59 29.644356792 11.531135837 0.419686826 0.482869113 0.000000277 0.328564802 0.481089561 0.123702274 0.399301512 0.327750100 0.089226403 0.229267148 0.360108014 0.119765144 0.472346484 0.290480787 0.119171326 0.311397639 0.346808998 0.129612181 0.454676883 0.542999024 -0.036141361 0.386203550 0.482386184 0.119062986 0.382332957 0.452690452 -0.113361625 0.327003952 0.508459942 0.276668921 0.421965184 0.124125652 0.323249876 0.506345686 -0.001645199 0.412669108 0.281004045 0.105879787 0.342030325 0.313797420 0.140166259 0.390568033 0.339764758 -0.038489371 0.213341761 0.342762883 0.352411071 0.053722844 0.250871622 0.319541761 0.081375009 0.495398711 0.316253127 0.233893171 0.115759359 0.317441911 0.375617848 0.234558039
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 0 4
# 2 0 5
# 2 7 5
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 5 26 5