Viewer

194_6_110196246 Dupes Run TOTOPOL

Structure Data

Name

194_6_110196246

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

20.645

UC volume (Å³)

6975.071

avg. TD₁₀

948

Lattice Parameters

15.043

35.592

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 54 85 120 156 193 237 295 367 443 509 568
VS T1	4.4.4.6_{2}.6.12
CS T2	1 4 11 23 39 61 89 121 157 199 248 307 371 431 498 575
VS T2	4.5.6.6_{2}.6.12_{7}
CS T3	1 4 10 22 40 63 87 111 145 194 254 313 361 408 465 542
VS T3	4.6_{2}.4.8_{3}.6.6
CS T4	1 4 11 24 41 63 89 122 166 217 267 312 361 426 504 585
VS T4	4.6_{2}.5.6.6.8
CS T5	1 4 12 24 37 55 80 117 162 202 243 295 356 422 491 559
VS T5	5.8_{2}.6.6.6_{2}.6_{2}
CS T6	1 4 11 23 37 58 82 109 156 208 257 312 365 418 483 563
VS T6	4.5.5.6_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.61	5.28	1.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110196246_bgbmin.cif
# energy = 0.293410
#FD = 20.65 T-atoms/1000 Angstroms^3

_cell_length_a           15.0429
_cell_length_b           15.0429
_cell_length_c           35.5922
_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 0.19638 0.19765 0.04561
O O_11_1 0.18725 0.18725 0.00000
O O_11_2 0.08243 0.16487 0.06138
O O_11_3 0.22943 0.11471 0.06113
O O_12_1 0.27724 0.31993 0.05926
Si Si2 0.35980 0.45097 0.06651
O O_22_1 0.48777 0.51223 0.06338
O O_23_1 0.33371 0.50212 0.03298
O O_24_1 0.33062 0.47625 0.10778
Si Si3 0.30039 0.42278 0.00000
O O_33_1 0.36947 0.36947 0.00000
O O_33_2 0.17625 0.35250 0.00280
O O_35_1 0.46476 0.32449 0.04454
Si Si4 0.28186 0.36758 0.13082
O O_44_1 0.15410 0.30820 0.12279
O O_45_1 0.35634 0.31312 0.11780
O O_46_1 0.29769 0.38780 0.17554
Si Si5 0.46399 0.33087 0.09205
O O_55_1 0.56487 0.43513 0.10654
O O_55_2 0.48330 0.24165 0.10694
Si Si6 0.32909 0.46747 0.20982
O O_66_1 0.30720 0.40856 0.25000
O O_66_2 0.44979 0.55021 0.20661
O O_66_3 0.26250 0.52500 0.20733

_iza_sc_Energy_eV_TO2 = 0.293410

_iza_sc_FrameworkDensity = 20.645084

_iza_sc_avgTD10 = 946.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 87 111 145 194 254 313 361 408 465 542 
1 4 12 24 37 55 80 117 162 202 243 295 356 422 491 559 
1 4 11 23 37 58 82 109 156 208 257 312 365 418 483 563 
1 4 11 23 39 61 89 121 157 199 248 307 371 431 498 575 
1 4 11 24 41 63 89 122 166 217 267 312 361 426 504 585 
1 4 9 17 31 54 85 120 156 193 237 295 367 443 509 568

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6.6
5.8_{2}.6.6.6_{2}.6_{2}
4.5.5.6_{2}.6.8_{2}
4.5.6.6_{2}.6.12_{7}
4.6_{2}.5.6.6.8
4.4.4.6_{2}.6.12

#MMJT_TO_anneal_parms 60 15.042850610 35.592207837 0.196376059 0.197654768 0.045610196 0.359802047 0.450968140 0.066514628 0.300385882 0.422775966 0.000000000 0.281862225 0.367578733 0.130818697 0.463986229 0.330871973 0.092051168 0.329093587 0.467471811 0.209824710 0.187247819 0.164869463 0.061375174 0.114714258 0.061134299 0.277243337 0.319930255 0.059259164 0.512225421 0.063379997 0.333706152 0.502119088 0.032981701 0.330618385 0.476246184 0.107778036 0.369466170 0.352498961 0.002796617 0.464758098 0.324487473 0.044536167 0.308196455 0.122789183 0.356338522 0.313120003 0.117797696 0.297688814 0.387799185 0.175542956 0.435125472 0.106537897 0.241650354 0.106938085 0.307196410 0.408564898 0.550209696 0.206607477 0.524996564 0.207332964 0.293409699
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5