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194_6_109783460 Dupes Run TOTOPOL

Structure Data

Name

194_6_109783460

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

20.872

UC volume (Å³)

6899.187

avg. TD₁₀

879

Lattice Parameters

21.572

17.119

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 52 69 93 131 180 231 282 339 404 468 527
VS T1	4.6.4.8_{4}.6.6
CS T2	1 4 10 19 32 51 73 99 135 179 226 278 336 396 456 525
VS T2	4.6.4.8_{2}.6.6_{2}
CS T3	1 4 8 17 34 58 86 112 145 192 246 298 344 395 473 572
VS T3	4.4.4.6_{2}.4.8_{4}
CS T4	1 4 11 23 39 61 90 126 165 200 235 283 352 435 511 569
VS T4	4.6.6.8_{4}.8_{2}.8_{6}
CS T5	1 4 9 20 39 61 88 120 153 194 248 305 355 408 478 568
VS T5	4.4.4.8_{2}.6.12_{3}
CS T6	1 4 10 21 35 50 72 102 133 169 218 279 337 384 442 522
VS T6	4.6_{2}.4.8_{3}.8_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
8.17	2.34	2.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109783460_bgbmin.cif
# energy = 0.193313
#FD = 20.87 T-atoms/1000 Angstroms^3

_cell_length_a           21.5722
_cell_length_b           21.5722
_cell_length_c           17.1190
_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 0.12239 0.12226 0.09544
O O_11_1 0.11905 0.11905 0.00000
O O_11_2 0.04249 0.08499 0.12987
O O_11_3 0.16057 0.08029 0.12637
O O_12_1 0.16732 0.19987 0.13394
Si Si2 0.25084 0.23696 0.16012
O O_22_1 0.25648 0.21314 0.25000
O O_23_1 0.27735 0.32255 0.16067
O O_24_1 0.29545 0.21449 0.09658
Si Si3 0.35238 0.39662 0.16147
O O_33_1 0.37599 0.41937 0.25000
O O_35_1 0.40981 0.37443 0.12513
O O_36_1 0.34703 0.46623 0.12099
Si Si4 0.22079 0.29944 0.00000
O O_44_1 0.23286 0.23286 0.00000
O O_44_2 0.14711 0.29422 0.03712
O O_45_1 0.37127 0.29593 -0.00918
Si Si5 0.43083 0.36616 0.03705
O O_55_1 0.43808 0.43808 0.00000
O O_56_1 0.36067 0.50338 -0.02827
Si Si6 0.33743 0.52074 0.05705
O O_66_1 0.39588 0.60412 0.07813
O O_66_2 0.25446 0.50891 0.05605

_iza_sc_Energy_eV_TO2 = 0.193313

_iza_sc_FrameworkDensity = 20.871975

_iza_sc_avgTD10 = 877.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 52 69 93 131 180 231 282 339 404 468 527 
1 4 10 21 35 50 72 102 133 169 218 279 337 384 442 522 
1 4 9 20 39 61 88 120 153 194 248 305 355 408 478 568 
1 4 10 19 32 51 73 99 135 179 226 278 336 396 456 525 
1 4 8 17 34 58 86 112 145 192 246 298 344 395 473 572 
1 4 11 23 39 61 90 126 165 200 235 283 352 435 511 569

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6
4.6_{2}.4.8_{3}.8_{2}.8_{4}
4.4.4.8_{2}.6.12_{3}
4.6.4.8_{2}.6.6_{2}
4.4.4.6_{2}.4.8_{4}
4.6.6.8_{4}.8_{2}.8_{6}

#MMJT_TO_anneal_parms 58 21.572245442 17.118968822 0.122394021 0.122260192 0.095435474 0.250841263 0.236959913 0.160123179 0.352380987 0.396623524 0.161470925 0.220785205 0.299444515 0.000000420 0.430829590 0.366157666 0.037049324 0.337428429 0.520740505 0.057049664 0.119051332 0.084988409 0.129869755 0.080285050 0.126370023 0.167316492 0.199872495 0.133936999 0.256476140 0.213135258 0.277346970 0.322550142 0.160667043 0.295450455 0.214493938 0.096579029 0.375990367 0.419366505 0.409810272 0.374433274 0.125125029 0.347032273 0.466230620 0.120992203 0.232864263 0.294221302 0.037120718 0.371265045 0.295930450 -0.009183733 0.438083233 0.360669811 0.503377175 -0.028266188 0.604121964 0.078131107 0.508912224 0.056054510 0.193313191
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 7 5
# 5 34 5
# 5 35 5