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194_6_100404459 Dupes Run TOTOPOL

Structure Data

Name

194_6_100404459

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.185

UC volume (Å³)

7505.869

avg. TD₁₀

800

Lattice Parameters

24.001

15.046

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 31 55 81 110 144 184 233 284 331 386 461 556
VS T1	4.4.4.8.4.12
CS T2	1 4 10 20 32 49 78 113 146 184 231 283 342 409 476 542
VS T2	4.8.4.8_{2}.6_{2}.8
CS T3	1 4 8 14 24 39 60 85 117 162 216 271 327 391 458 515
VS T3	4.4.4.8.4.10
CS T4	1 4 9 17 31 49 68 96 136 184 236 286 336 388 443 513
VS T4	4.4.4.10.8.8
CS T5	1 4 8 12 18 30 50 77 108 143 189 253 330 403 461 507
VS T5	4.4.4.6.4.10
CS T6	1 4 9 18 33 53 76 105 145 188 229 279 338 400 469 546
VS T6	4.4.4.8.6_{2}.12

Topological Spheres data

D_i	D_f	D_sf
8.67	6.40	2.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100404459_bgbmin.cif
# energy = 0.238692
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           24.0009
_cell_length_b           24.0009
_cell_length_c           15.0458
_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 0.47429 0.40487 0.04743
O O_11_1 0.44580 0.44580 0.00000
O O_11_2 0.54321 0.45679 0.09224
O O_12_1 0.41864 0.36952 0.12117
O O_13_1 0.35299 0.48482 0.01629
Si Si2 0.34170 0.33940 0.14537
O O_22_1 0.34075 0.32640 0.25000
O O_23_1 0.30762 0.38890 0.12739
O O_24_1 0.30271 0.26784 0.09641
Si Si3 0.28300 0.43046 0.05765
O O_33_1 0.22463 0.44926 0.09086
O O_34_1 0.25136 0.38931 -0.02997
Si Si4 0.31353 0.21556 0.03923
O O_44_1 0.28953 0.14477 0.08539
O O_45_1 0.28805 0.20667 -0.06195
Si Si5 0.18654 0.24872 0.15443
O O_55_1 0.22014 0.28338 0.25000
O O_55_2 0.11460 0.22921 0.16590
O O_56_1 0.18511 0.18311 0.13885
Si Si6 0.11891 0.11806 0.14565
O O_66_1 0.10476 0.10448 0.25000
O O_66_2 0.05948 0.11897 0.09551
O O_66_3 0.12906 0.06453 0.09865

_iza_sc_Energy_eV_TO2 = 0.238692

_iza_sc_FrameworkDensity = 19.184911

_iza_sc_avgTD10 = 799.333

loop_
_iza_sc_CoordinationSequence
1 4 8 15 31 55 81 110 144 184 233 284 331 386 461 556 
1 4 10 20 32 49 78 113 146 184 231 283 342 409 476 542 
1 4 9 18 33 53 76 105 145 188 229 279 338 400 469 546 
1 4 9 17 31 49 68 96 136 184 236 286 336 388 443 513 
1 4 8 14 24 39 60 85 117 162 216 271 327 391 458 515 
1 4 8 12 18 30 50 77 108 143 189 253 330 403 461 507

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.8.4.8_{2}.6_{2}.8
4.4.4.8.6_{2}.12
4.4.4.10.8.8
4.4.4.8.4.10
4.4.4.6.4.10

#MMJT_TO_anneal_parms 60 24.000919022 15.045836384 0.474288686 0.404871536 0.047427611 0.341703872 0.339402763 0.145370329 0.282996143 0.430461627 0.057648772 0.313532665 0.215561491 0.039228446 0.186537555 0.248722510 0.154429602 0.118912428 0.118056751 0.145648221 0.445803483 0.456786433 0.092241348 0.418639172 0.369522293 0.121172950 0.352989740 0.484819027 0.016290764 0.340747585 0.326399346 0.307621515 0.388899168 0.127387470 0.302714622 0.267842034 0.096411026 0.449255599 0.090864214 0.251358134 0.389314360 -0.029973611 0.144765420 0.085390706 0.288045249 0.206673247 -0.061949547 0.220138379 0.283381231 0.229206869 0.165895100 0.185110196 0.183111229 0.138851884 0.104760645 0.104479660 0.118966521 0.095513862 0.064532494 0.098653612 0.238692358
# 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 2
# 1 0 3
# 2 35 2
# 2 7 3
# 3 37 3
# 3 7 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5