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194_6_95047454 Dupes Run TOTOPOL

Structure Data

Name

194_6_95047454

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

23.306

UC volume (Å³)

6178.569

avg. TD₁₀

1026

Lattice Parameters

19.779

18.237

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 71 102 131 169 220 277 341 412 492 588 678
VS T1	4.6.6.6.7.8_{2}
CS T2	1 4 9 19 33 49 75 112 159 217 286 358 422 476 539 620
VS T2	4.6.4.7.4.7
CS T3	1 4 10 21 37 61 92 135 188 247 309 369 427 488 565 664
VS T3	4.4.6.7_{2}.6.8
CS T4	1 4 10 23 42 65 99 143 186 229 279 341 419 499 573 659
VS T4	4.6.4.7_{2}.6.8
CS T5	1 4 9 20 37 56 84 123 166 212 260 317 393 476 554 642
VS T5	4.6.4.7_{2}.4.8
CS T6	1 4 10 20 33 52 78 114 160 217 283 350 415 482 555 640
VS T6	4.4.6.7_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_95047454_bgbmin.cif
# energy = 0.781225
#FD = 23.31 T-atoms/1000 Angstroms^3

_cell_length_a           19.7790
_cell_length_b           19.7790
_cell_length_c           18.2368
_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 0.39697 0.44382 0.06657
O O_11_1 0.38538 0.38538 0.00000
O O_11_2 0.47885 0.52115 0.05493
O O_12_1 0.34706 0.47862 0.09610
O O_13_1 0.33502 0.43763 0.01687
Si Si2 0.33387 0.49680 0.16988
O O_22_1 0.42053 0.57947 0.18196
O O_22_2 0.25213 0.50426 0.17476
O O_24_1 0.32051 0.40596 0.18156
Si Si3 0.32952 0.51020 0.00000
O O_33_1 0.40533 0.59467 0.00764
O O_33_2 0.25439 0.50878 0.02983
O O_35_1 0.32297 0.49859 -0.09382
Si Si4 0.23363 0.32356 0.16968
O O_44_1 0.20996 0.29428 0.25000
O O_44_2 0.17263 0.34526 0.13357
O O_46_1 0.21963 0.24060 0.13347
Si Si5 0.42791 0.28942 0.15958
O O_55_1 0.44165 0.32362 0.25000
O O_55_2 0.40390 0.20195 0.17274
O O_56_1 0.35137 0.27796 0.11416
Si Si6 0.26499 0.21658 0.07870
O O_66_1 0.24527 0.24527 0.00000
O O_66_2 0.24483 0.12242 0.08171

_iza_sc_Energy_eV_TO2 = 0.781225

_iza_sc_FrameworkDensity = 23.306347

_iza_sc_avgTD10 = 1024.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 49 75 112 159 217 286 358 422 476 539 620 
1 4 10 21 37 61 92 135 188 247 309 369 427 488 565 664 
1 4 10 20 33 52 78 114 160 217 283 350 415 482 555 640 
1 4 10 23 42 65 99 143 186 229 279 341 419 499 573 659 
1 4 9 20 37 56 84 123 166 212 260 317 393 476 554 642 
1 4 11 24 43 71 102 131 169 220 277 341 412 492 588 678

loop_
_iza_sc_VertexSymbols
4.6.4.7.4.7
4.4.6.7_{2}.6.8
4.4.6.7_{2}.6.8
4.6.4.7_{2}.6.8
4.6.4.7_{2}.4.8
4.6.6.6.7.8_{2}

#MMJT_TO_anneal_parms 60 19.779027836 18.236763255 0.396969239 0.443822451 0.066574532 0.333868840 0.496800666 0.169879684 0.329517661 0.510202507 0.000003420 0.233632391 0.323562854 0.169682434 0.427913142 0.289418217 0.159581078 0.264988053 0.216577655 0.078703323 0.385376390 0.521148830 0.054931489 0.347056775 0.478617676 0.096104308 0.335015448 0.437625297 0.016871702 0.579473483 0.181960782 0.504255067 0.174761857 0.320507673 0.405961524 0.181559919 0.594668144 0.007640056 0.508779226 0.029830949 0.322969992 0.498587710 -0.093815762 0.209961563 0.294282062 0.345257914 0.133573440 0.219625224 0.240597553 0.133467190 0.441650420 0.323621984 0.201948461 0.172741152 0.351373287 0.277956837 0.114158329 0.245273590 0.122415906 0.081713169 0.781224787
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5