Viewer

194_6_109783151 Dupes Run TOTOPOL

Structure Data

Name

194_6_109783151

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.915

UC volume (Å³)

6570.814

avg. TD₁₀

910

Lattice Parameters

23.027

14.309

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 58 83 116 153 193 238 289 344 405 475 545
VS T1	4.4.6_{2}.8_{3}.8.8_{2}
CS T2	1 4 8 15 29 51 82 119 156 191 229 278 334 392 460 538
VS T2	4.4.4.6.4.8
CS T3	1 4 10 21 37 59 87 118 152 190 234 285 342 405 473 546
VS T3	4.6.4.8.6_{2}.8
CS T4	1 4 10 19 33 57 86 115 147 186 237 291 340 393 457 533
VS T4	4.6.4.6_{2}.6.6_{2}
CS T5	1 4 11 23 37 57 85 114 147 192 244 294 345 401 463 533
VS T5	4.6_{2}.6.6.6.8_{3}
CS T6	1 4 10 21 37 56 79 112 156 203 248 294 344 397 455 524
VS T6	4.6.4.8_{4}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.34	4.22	3.52

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109783151_bgbmin.cif
# energy = 0.283130
#FD = 21.92 T-atoms/1000 Angstroms^3

_cell_length_a           23.0272
_cell_length_b           23.0272
_cell_length_c           14.3089
_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 0.13759 0.13843 0.11306
O O_11_1 0.14119 0.14119 0.00000
O O_11_2 0.06185 0.12370 0.14224
O O_11_3 0.14962 0.07481 0.14577
O O_12_1 0.19669 0.21804 0.15224
Si Si2 0.28175 0.26642 0.15466
O O_22_1 0.30496 0.24240 0.25000
O O_23_1 0.32389 0.35243 0.15526
O O_24_1 0.25113 0.30208 -0.05362
Si Si3 0.30465 0.41135 0.14693
O O_33_1 0.29723 0.43641 0.25000
O O_34_1 0.23700 0.36333 0.10638
O O_35_1 0.47536 0.34364 -0.07263
Si Si4 0.22507 0.34380 0.00000
O O_44_1 0.14824 0.29649 -0.01766
O O_46_1 0.40555 0.25945 0.07096
Si Si5 0.52971 0.33769 0.00000
O O_55_1 0.60534 0.39466 -0.03184
O O_55_2 0.52406 0.26203 -0.00822
O O_56_1 0.51946 0.35877 0.10457
Si Si6 0.46198 0.29365 0.14986
O O_66_1 0.43771 0.30814 0.25000
O O_66_2 0.49360 0.24680 0.16426

_iza_sc_Energy_eV_TO2 = 0.283130

_iza_sc_FrameworkDensity = 21.915192

_iza_sc_avgTD10 = 908.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 79 112 156 203 248 294 344 397 455 524 
1 4 11 23 37 57 85 114 147 192 244 294 345 401 463 533 
1 4 10 22 39 58 83 116 153 193 238 289 344 405 475 545 
1 4 10 19 33 57 86 115 147 186 237 291 340 393 457 533 
1 4 10 21 37 59 87 118 152 190 234 285 342 405 473 546 
1 4 8 15 29 51 82 119 156 191 229 278 334 392 460 538

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6_{2}
4.6_{2}.6.6.6.8_{3}
4.4.6_{2}.8_{3}.8.8_{2}
4.6.4.6_{2}.6.6_{2}
4.6.4.8.6_{2}.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 23.027183061 14.308857078 0.137585850 0.138432410 0.113063868 0.281751170 0.266415805 0.154661115 0.304649678 0.411353989 0.146928794 0.225074700 0.343796119 0.000000736 0.529713600 0.337687118 0.000000046 0.461976259 0.293645541 0.149855298 0.141193342 0.123701792 0.142236820 0.074809603 0.145769432 0.196689898 0.218044328 0.152239613 0.304959419 0.242397668 0.323886866 0.352433509 0.155258461 0.251134256 0.302080320 -0.053623466 0.297229560 0.436406846 0.236997526 0.363329426 0.106377403 0.475358679 0.343641142 -0.072630683 0.296487633 -0.017659383 0.405545268 0.259450342 0.070958073 0.394664014 -0.031839120 0.262028801 -0.008217804 0.519456856 0.358772454 0.104570258 0.437709897 0.308141993 0.246798528 0.164255373 0.283129525
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 3
# 2 7 4
# 3 35 3
# 3 7 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5