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194_6_100061953 Dupes Run TOTOPOL

Structure Data

Name

194_6_100061953

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.644

UC volume (Å³)

6652.999

avg. TD₁₀

930

Lattice Parameters

23.154

14.329

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 80 109 144 189 243 305 368 434 501 565
VS T1	4.6.4.6_{2}.4.8_{2}
CS T2	1 4 10 21 38 60 90 121 159 207 256 308 360 419 494 582
VS T2	4.5.4.6.8.8
CS T3	1 4 9 18 32 53 83 117 151 188 236 294 354 414 477 552
VS T3	4.4.4.5.8.12
CS T4	1 4 11 22 37 57 82 114 154 196 251 306 369 429 498 566
VS T4	4.5.6.6.6.8_{2}
CS T5	1 4 11 24 40 60 88 124 168 211 253 305 365 433 507 582
VS T5	4.5.6_{2}.8_{2}.8.12
CS T6	1 4 10 20 34 57 86 115 152 197 247 302 358 423 491 559
VS T6	4.5.4.6_{2}.8.12

Topological Spheres data

D_i	D_f	D_sf
7.96	2.94	1.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100061953_bgbmin.cif
# energy = 0.288549
#FD = 21.64 T-atoms/1000 Angstroms^3

_cell_length_a           23.1541
_cell_length_b           23.1541
_cell_length_c           14.3295
_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 0.39989 0.47159 0.03825
O O_11_1 0.41760 0.41760 0.00000
O O_11_2 0.46513 0.53487 0.08831
O O_12_1 0.33047 0.43409 0.10458
O O_13_1 0.49660 0.38711 0.05838
Si Si2 0.25241 0.37840 0.14023
O O_22_1 0.25359 0.35503 0.25000
O O_22_2 0.20720 0.41439 0.13968
O O_24_1 0.21596 0.31507 0.06507
Si Si3 0.51630 0.37100 0.15710
O O_33_1 0.49208 0.39490 0.25000
O O_33_2 0.59704 0.40296 0.15789
O O_35_1 0.47619 0.29382 0.15674
Si Si4 0.29780 0.23822 0.03583
O O_44_1 0.30178 0.30178 0.00000
O O_45_1 0.36195 0.28343 0.09948
O O_46_1 0.21894 0.19083 0.09191
Si Si5 0.39526 0.25164 0.15057
O O_55_1 0.36093 0.23541 0.25000
O O_55_2 0.37233 0.18617 0.09222
Si Si6 0.13347 0.13159 0.10426
O O_66_1 0.11048 0.11048 0.00000
O O_66_2 0.07689 0.15379 0.14145
O O_66_3 0.12480 0.06240 0.15261

_iza_sc_Energy_eV_TO2 = 0.288549

_iza_sc_FrameworkDensity = 21.644339

_iza_sc_avgTD10 = 928.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 60 90 121 159 207 256 308 360 419 494 582 
1 4 11 24 40 60 88 124 168 211 253 305 365 433 507 582 
1 4 9 18 32 53 83 117 151 188 236 294 354 414 477 552 
1 4 11 22 37 57 82 114 154 196 251 306 369 429 498 566 
1 4 10 20 34 57 86 115 152 197 247 302 358 423 491 559 
1 4 9 17 30 52 80 109 144 189 243 305 368 434 501 565

loop_
_iza_sc_VertexSymbols
4.5.4.6.8.8
4.5.6_{2}.8_{2}.8.12
4.4.4.5.8.12
4.5.6.6.6.8_{2}
4.5.4.6_{2}.8.12
4.6.4.6_{2}.4.8_{2}

#MMJT_TO_anneal_parms 59 23.154090301 14.329534411 0.399891805 0.471592846 0.038251914 0.252412676 0.378397744 0.140233667 0.516303189 0.370995418 0.157104457 0.297800997 0.238215922 0.035833772 0.395258575 0.251644880 0.150571151 0.133474438 0.131593792 0.104257143 0.417602050 0.534866443 0.088311324 0.330468351 0.434090488 0.104582338 0.496596869 0.387105438 0.058383964 0.253591666 0.355030379 0.414391548 0.139683538 0.215960856 0.315072140 0.065070555 0.492075216 0.394903030 0.402964161 0.157894410 0.476192796 0.293818271 0.156736786 0.301781450 0.361951291 0.283431932 0.099480046 0.218937761 0.190828485 0.091910771 0.360931360 0.235405681 0.186165439 0.092216961 0.110481640 0.153787242 0.141446466 0.062401509 0.152614972 0.288548960
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 7 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5