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194_6_100604576 Dupes Run TOTOPOL

Structure Data

Name

194_6_100604576

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.780

UC volume (Å³)

6929.734

avg. TD₁₀

921

Lattice Parameters

19.863

20.280

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 46 66 99 145 192 235 283 343 411 485 565
VS T1	4.6.4.6.4.8_{2}
CS T2	1 4 11 22 37 60 86 117 156 209 267 318 368 425 489 567
VS T2	4.6.5_{2}.6.8.8_{2}
CS T3	1 4 9 18 33 58 93 127 156 191 241 305 372 443 514 579
VS T3	4.6.4.6.4.8_{2}
CS T4	1 4 11 21 34 54 83 115 151 197 249 298 354 429 507 575
VS T4	4.5_{2}.6.12_{4}.8_{2}.8_{2}
CS T5	1 4 10 19 36 57 79 109 147 191 246 308 367 422 484 555
VS T5	4.5.4.5.5.6
CS T6	1 4 11 21 39 61 87 119 161 201 249 304 369 425 503 586
VS T6	4.5.5.6.5.8

Topological Spheres data

D_i	D_f	D_sf
6.81	3.82	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100604576_bgbmin.cif
# energy = 0.268077
#FD = 20.78 T-atoms/1000 Angstroms^3

_cell_length_a           19.8635
_cell_length_b           19.8635
_cell_length_c           20.2803
_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 0.45503 0.39630 0.05496
O O_11_1 0.40011 0.40011 0.00000
O O_11_2 0.53079 0.46921 0.03815
O O_12_1 0.43608 0.40951 0.13192
O O_13_1 0.47675 0.32975 0.03615
Si Si2 0.39003 0.33261 0.17249
O O_22_1 0.37272 0.34431 0.25000
O O_24_1 0.31663 0.28623 0.12837
O O_25_1 0.43833 0.29013 0.16610
Si Si3 0.33016 0.49978 0.04190
O O_33_1 0.42059 0.57941 0.06107
O O_33_2 0.26119 0.52239 0.05168
O O_34_1 0.29801 0.40792 0.08035
Si Si4 0.27089 0.30678 0.07430
O O_44_1 0.27729 0.27729 0.00000
O O_46_1 0.18560 0.23911 0.09875
Si Si5 0.53016 0.33264 0.17293
O O_55_1 0.54169 0.33399 0.25000
O O_55_2 0.57827 0.42173 0.14625
O O_55_3 0.56244 0.28122 0.13839
Si Si6 0.14087 0.14291 0.07913
O O_66_1 0.13741 0.13741 0.00000
O O_66_2 0.05202 0.10404 0.10534
O O_66_3 0.17880 0.08940 0.10549

_iza_sc_Energy_eV_TO2 = 0.268077

_iza_sc_FrameworkDensity = 20.780021

_iza_sc_avgTD10 = 920.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 36 57 79 109 147 191 246 308 367 422 484 555 
1 4 11 21 34 54 83 115 151 197 249 298 354 429 507 575 
1 4 11 22 37 60 86 117 156 209 267 318 368 425 489 567 
1 4 11 21 39 61 87 119 161 201 249 304 369 425 503 586 
1 4 9 18 31 46 66 99 145 192 235 283 343 411 485 565 
1 4 9 18 33 58 93 127 156 191 241 305 372 443 514 579

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.6
4.5_{2}.6.12_{4}.8_{2}.8_{2}
4.6.5_{2}.6.8.8_{2}
4.5.5.6.5.8
4.6.4.6.4.8_{2}
4.6.4.6.4.8_{2}

#MMJT_TO_anneal_parms 59 19.863503110 20.280291045 0.455025117 0.396304912 0.054958530 0.390026449 0.332612273 0.172494267 0.330158885 0.499779825 0.041904603 0.270892562 0.306782574 0.074304173 0.530157421 0.332635082 0.172926261 0.140866397 0.142910889 0.079129909 0.400105431 0.469213533 0.038151183 0.436075327 0.409510061 0.131918897 0.476745295 0.329746894 0.036146858 0.372718789 0.344308344 0.316627505 0.286233216 0.128367494 0.438334597 0.290131973 0.166100730 0.579409967 0.061069804 0.522389016 0.051681653 0.298009962 0.407918735 0.080353866 0.277285815 0.185596583 0.239106562 0.098747436 0.541688264 0.333994281 0.421726205 0.146249331 0.281221208 0.138393695 0.137408533 0.104036640 0.105336080 0.089399052 0.105492379 0.268077001
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5