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194_6_105732966 Dupes Run TOTOPOL

Structure Data

Name

194_6_105732966

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

19.685

UC volume (Å³)

7315.151

avg. TD₁₀

904

Lattice Parameters

18.552

24.543

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 47 70 100 140 186 230 272 315 377 457 542
VS T1	4.4.4.5.5.8
CS T2	1 4 11 22 36 54 77 107 146 191 233 274 328 401 483 556
VS T2	4.6.5_{2}.6.6.6
CS T3	1 4 11 21 33 50 75 109 149 190 228 274 335 402 473 551
VS T3	4.6_{2}.5.6.5.8_{2}
CS T4	1 4 10 21 36 56 85 123 168 214 256 294 342 413 499 583
VS T4	4.6.4.6_{2}.6.6
CS T5	1 4 12 22 35 56 88 116 147 191 243 301 356 410 473 556
VS T5	5_{2}.6.6.6.6.6_{2}
CS T6	1 4 10 22 42 67 92 118 150 192 246 307 368 427 486 547
VS T6	4.6.4.6_{2}.6.12_{4}

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_105732966_bgbmin.cif
# energy = 0.550451
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           18.5518
_cell_length_b           18.5518
_cell_length_c           24.5426
_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 0.48922 0.38626 0.00000
O O_11_1 0.43204 0.43204 0.00000
O O_11_2 0.56950 0.43050 0.03853
O O_12_1 0.29229 0.44177 -0.01152
O O_13_1 0.50621 0.35822 -0.05763
Si Si2 0.24977 0.34690 0.00000
O O_22_1 0.29861 0.29861 0.00000
O O_22_2 0.14956 0.29911 0.00621
O O_24_1 0.27403 0.35676 -0.06353
Si Si3 0.33813 0.49370 0.12041
O O_33_1 0.42227 0.57773 0.14729
O O_33_2 0.24458 0.48916 0.13094
O O_34_1 0.33710 0.40092 0.12424
Si Si4 0.33330 0.30595 0.11805
O O_45_1 0.23656 0.23225 0.11226
O O_46_1 0.39822 0.30353 0.16510
Si Si5 0.16305 0.16280 0.06835
O O_55_1 0.16785 0.16785 0.00000
O O_55_2 0.08156 0.16311 0.08624
O O_55_3 0.14793 0.07397 0.08618
Si Si6 0.49804 0.33234 0.18424
O O_66_1 0.49968 0.33409 0.25000
O O_66_2 0.57321 0.42679 0.16359
O O_66_3 0.51840 0.25920 0.16524

_iza_sc_Energy_eV_TO2 = 0.550451

_iza_sc_FrameworkDensity = 19.685210

_iza_sc_avgTD10 = 903.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 47 70 100 140 186 230 272 315 377 457 542 
1 4 11 21 33 50 75 109 149 190 228 274 335 402 473 551 
1 4 11 22 36 54 77 107 146 191 233 274 328 401 483 556 
1 4 12 22 35 56 88 116 147 191 243 301 356 410 473 556 
1 4 10 21 36 56 85 123 168 214 256 294 342 413 499 583 
1 4 10 22 42 67 92 118 150 192 246 307 368 427 486 547

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.8
4.6_{2}.5.6.5.8_{2}
4.6.5_{2}.6.6.6
5_{2}.6.6.6.6.6_{2}
4.6.4.6_{2}.6.6
4.6.4.6_{2}.6.12_{4}

#MMJT_TO_anneal_parms 59 18.551780440 24.542602226 0.489217955 0.386255753 0.000000007 0.249769118 0.346896975 0.000000086 0.338131261 0.493704609 0.120413255 0.333296450 0.305952150 0.118046606 0.163045320 0.162803151 0.068346515 0.498044812 0.332336971 0.184235801 0.432039142 0.430503525 0.038532165 0.292291468 0.441766257 -0.011522816 0.506214383 0.358217847 -0.057627420 0.298613293 0.299112739 0.006207842 0.274033223 0.356764723 -0.063526596 0.577726099 0.147285192 0.489156263 0.130937655 0.337100773 0.400920973 0.124237423 0.236562946 0.232254375 0.112255268 0.398222968 0.303531402 0.165102248 0.167853289 0.163112226 0.086236846 0.073965438 0.086176846 0.499679176 0.334085581 0.426787024 0.163592033 0.259200165 0.165243996 0.550450622
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 35 2
# 2 0 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5