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194_6_94582994 Dupes Run TOTOPOL

Structure Data

Name

194_6_94582994

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

22.129

UC volume (Å³)

6507.278

avg. TD₁₀

963

Lattice Parameters

19.488

19.784

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 63 95 127 162 208 267 329 396 466 539 623
VS T1	4.4.5.6.8.16
CS T2	1 4 10 21 36 56 81 112 154 208 267 324 381 443 524 616
VS T2	4.6.4.6.6.8_{2}
CS T3	1 4 9 17 30 50 79 114 156 205 258 316 377 442 516 603
VS T3	4.4.4.6.6.16_{16}
CS T4	1 4 9 19 35 56 84 121 164 208 264 328 379 444 537 631
VS T4	4.4.4.5.7.8_{2}
CS T5	1 4 10 20 37 60 87 120 159 207 261 322 387 458 548 637
VS T5	4.5.4.7.5.8
CS T6	1 4 11 23 37 55 85 123 164 212 261 321 399 472 539 614
VS T6	4.8.5.8.6.8

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_94582994_bgbmin.cif
# energy = 0.459254
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.4885
_cell_length_b           19.4885
_cell_length_c           19.7839
_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 0.39677 0.44717 0.06717
O O_11_1 0.39880 0.39880 0.00000
O O_11_2 0.47588 0.52412 0.06376
O O_12_1 0.39630 0.41912 0.14002
O O_13_1 0.32910 0.46727 0.06891
Si Si2 0.32309 0.35313 0.17552
O O_22_1 0.30726 0.37875 0.25000
O O_24_1 0.36717 0.30414 0.18273
O O_25_1 0.24447 0.31788 0.12229
Si Si3 0.32802 0.50079 0.00000
O O_33_1 0.41781 0.58219 -0.01919
O O_33_2 0.26624 0.53248 0.00459
O O_34_1 0.42281 0.29118 0.05819
Si Si4 0.36010 0.24717 0.12649
O O_44_1 0.39084 0.19542 0.16355
O O_46_1 0.25651 0.19572 0.12860
Si Si5 0.20407 0.26662 0.04997
O O_55_1 0.27143 0.27143 0.00000
O O_55_2 0.14898 0.29795 0.01476
O O_56_1 0.14972 0.17157 0.06130
Si Si6 0.15242 0.15159 0.13376
O O_66_1 0.09233 0.18467 0.16721
O O_66_2 0.11263 0.05631 0.14278

_iza_sc_Energy_eV_TO2 = 0.459254

_iza_sc_FrameworkDensity = 22.129169

_iza_sc_avgTD10 = 962.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 60 87 120 159 207 261 322 387 458 548 637 
1 4 11 23 37 55 85 123 164 212 261 321 399 472 539 614 
1 4 10 20 36 63 95 127 162 208 267 329 396 466 539 623 
1 4 9 19 35 56 84 121 164 208 264 328 379 444 537 631 
1 4 10 21 36 56 81 112 154 208 267 324 381 443 524 616 
1 4 9 17 30 50 79 114 156 205 258 316 377 442 516 603

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.8
4.8.5.8.6.8
4.4.5.6.8.16
4.4.4.5.7.8_{2}
4.6.4.6.6.8_{2}
4.4.4.6.6.16_{16}

#MMJT_TO_anneal_parms 59 19.488451044 19.783909202 0.396769836 0.447169994 0.067168356 0.323089721 0.353133910 0.175516191 0.328016856 0.500785144 0.000000317 0.360099586 0.247167891 0.126486295 0.204071812 0.266621086 0.049970119 0.152421914 0.151587794 0.133762927 0.398799173 0.524120343 0.063761227 0.396296273 0.419119864 0.140016715 0.329097958 0.467267775 0.068914908 0.307255678 0.378753655 0.367170591 0.304142195 0.182730789 0.244474354 0.317881382 0.122289950 0.582192790 -0.019192961 0.532481587 0.004587748 0.422814812 0.291179567 0.058188506 0.195419764 0.163546642 0.256506089 0.195718215 0.128604971 0.271430959 0.297952606 0.014762145 0.149724897 0.171566278 0.061301737 0.184667542 0.167205964 0.056314065 0.142776690 0.459253822
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 37 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 0 5
# 5 35 5
# 5 37 5