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194_6_100696677 Dupes Run TOTOPOL

Structure Data

Name

194_6_100696677

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.212

UC volume (Å³)

7495.200

avg. TD₁₀

894

Lattice Parameters

25.505

13.305

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 58 90 128 167 210 258 312 365 422 503 599
VS T1	4.4.5.8.5_{3}.8
CS T2	1 4 10 20 36 60 90 124 163 207 252 302 364 432 499 570
VS T2	4.4.6.8.6.12_{7}
CS T3	1 4 10 19 33 51 77 112 149 189 239 291 357 420 491 560
VS T3	4.6.4.7.5.6
CS T4	1 4 9 18 33 54 75 96 123 164 222 287 350 415 489 570
VS T4	4.4.4.8.6.7_{2}
CS T5	1 4 10 21 35 51 72 98 133 177 224 279 348 426 504 572
VS T5	4.6.4.7_{2}.6.8
CS T6	1 4 10 19 33 54 82 116 152 192 240 294 354 410 470 556
VS T6	4.6.4.8.5_{2}.6

Topological Spheres data

D_i	D_f	D_sf
9.71	6.15	2.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100696677_bgbmin.cif
# energy = 0.249761
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           25.5051
_cell_length_b           25.5051
_cell_length_c           13.3045
_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 0.47566 0.40215 0.01127
O O_11_1 0.43506 0.43506 0.00000
O O_11_2 0.54693 0.45307 0.01041
O O_12_1 0.45435 0.38228 0.12429
O O_13_1 0.46427 0.34422 -0.06570
Si Si2 0.38273 0.33379 0.13562
O O_22_1 0.36980 0.31524 0.25000
O O_24_1 0.32860 0.34748 0.08908
O O_24_2 0.37974 0.28000 0.07167
Si Si3 0.27796 0.43839 0.12834
O O_33_1 0.29140 0.44715 0.25000
O O_33_2 0.23384 0.46768 0.09827
O O_34_1 0.23525 0.36491 0.10553
Si Si4 0.26523 0.33949 0.02751
O O_45_1 0.21968 0.27667 -0.03180
Si Si5 0.24541 0.18430 0.13889
O O_55_1 0.27831 0.21005 0.25000
O O_55_2 0.23525 0.11762 0.12648
O O_56_1 0.18007 0.17791 0.14723
Si Si6 0.11824 0.11864 0.11739
O O_66_1 0.11476 0.11476 0.00000
O O_66_2 0.06194 0.12387 0.15539
O O_66_3 0.11435 0.05718 0.15586

_iza_sc_Energy_eV_TO2 = 0.249761

_iza_sc_FrameworkDensity = 19.212223

_iza_sc_avgTD10 = 893.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 58 90 128 167 210 258 312 365 422 503 599 
1 4 10 19 33 54 82 116 152 192 240 294 354 410 470 556 
1 4 10 20 36 60 90 124 163 207 252 302 364 432 499 570 
1 4 10 19 33 51 77 112 149 189 239 291 357 420 491 560 
1 4 10 21 35 51 72 98 133 177 224 279 348 426 504 572 
1 4 9 18 33 54 75 96 123 164 222 287 350 415 489 570

loop_
_iza_sc_VertexSymbols
4.4.5.8.5_{3}.8
4.6.4.8.5_{2}.6
4.4.6.8.6.12_{7}
4.6.4.7.5.6
4.6.4.7_{2}.6.8
4.4.4.8.6.7_{2}

#MMJT_TO_anneal_parms 59 25.505129517 13.304519029 0.475660866 0.402152480 0.011272869 0.382726383 0.333787325 0.135617313 0.277964491 0.438386890 0.128336637 0.265234390 0.339490299 0.027512862 0.245405405 0.184297252 0.138894414 0.118237491 0.118638661 0.117394286 0.435058419 0.453067924 0.010410932 0.454350959 0.382280611 0.124287690 0.464269615 0.344216554 -0.065703157 0.369799263 0.315239628 0.328603126 0.347480591 0.089080566 0.379742714 0.280003516 0.071670637 0.291403556 0.447145053 0.467681253 0.098267242 0.235254786 0.364909443 0.105529748 0.219680599 0.276670229 -0.031795213 0.278308887 0.210053147 0.117624013 0.126484521 0.180070568 0.177912926 0.147231633 0.114757897 0.123873674 0.155389367 0.057177200 0.155857009 0.249760910
# 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 3
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 3
# 3 7 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5