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194_6_100374761 Dupes Run TOTOPOL

Structure Data

Name

194_6_100374761

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

16.867

UC volume (Å³)

8537.111

avg. TD₁₀

752

Lattice Parameters

29.137

11.612

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 45 67 91 118 156 199 239 284 335 388 447
VS T1	4.4.5.8_{2}.6_{2}.8
CS T2	1 4 9 18 29 42 63 92 126 164 207 249 289 334 388 454
VS T2	4.6.4.8.4.8
CS T3	1 4 10 20 33 49 69 93 122 157 200 248 295 345 399 458
VS T3	4.5.4.8_{2}.6.8
CS T4	1 4 10 19 31 47 66 90 121 158 202 248 290 336 392 452
VS T4	4.6.4.8.5.8
CS T5	1 4 9 17 29 45 65 89 121 164 206 247 291 332 383 451
VS T5	4.4.4.6.5.8_{3}
CS T6	1 4 10 19 31 48 66 90 126 160 198 246 289 333 390 454
VS T6	4.4.5.6.6.8

Topological Spheres data

D_i	D_f	D_sf
10.85	10.49	3.52

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100374761_bgbmin.cif
# energy = 0.243833
#FD = 16.87 T-atoms/1000 Angstroms^3

_cell_length_a           29.1367
_cell_length_b           29.1367
_cell_length_c           11.6118
_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 0.42217 0.48255 0.04208
O O_11_1 0.45675 0.45675 0.00000
O O_11_2 0.46160 0.53840 0.10773
O O_12_1 0.37808 0.43656 0.12612
O O_13_1 0.39212 0.49305 -0.06671
Si Si2 0.35963 0.37158 0.12560
O O_22_1 0.36397 0.35854 0.25000
O O_23_1 0.39827 0.35422 0.07867
O O_24_1 0.30053 0.32856 0.09174
Si Si3 0.44105 0.33706 0.10590
O O_33_1 0.44130 0.32301 0.25000
O O_35_1 0.29264 0.43169 -0.00334
Si Si4 0.26703 0.26458 0.12565
O O_44_1 0.28428 0.26125 0.25000
O O_46_1 0.20318 0.24406 0.12896
O O_46_2 0.28391 0.22462 0.06620
Si Si5 0.25579 0.40776 0.11707
O O_55_1 0.28404 0.42113 0.25000
O O_55_2 0.21543 0.43087 0.11705
O O_56_1 0.21906 0.34316 0.10323
Si Si6 0.19306 0.28323 0.04796
O O_66_1 0.13008 0.26016 0.02247

_iza_sc_Energy_eV_TO2 = 0.243833

_iza_sc_FrameworkDensity = 16.867431

_iza_sc_avgTD10 = 751.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 29 42 63 92 126 164 207 249 289 334 388 454 
1 4 9 17 29 45 65 89 121 164 206 247 291 332 383 451 
1 4 10 19 31 47 66 90 121 158 202 248 290 336 392 452 
1 4 10 19 31 48 66 90 126 160 198 246 289 333 390 454 
1 4 10 20 33 49 69 93 122 157 200 248 295 345 399 458 
1 4 10 20 31 45 67 91 118 156 199 239 284 335 388 447

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8
4.4.4.6.5.8_{3}
4.6.4.8.5.8
4.4.5.6.6.8
4.5.4.8_{2}.6.8
4.4.5.8_{2}.6_{2}.8

#MMJT_TO_anneal_parms 59 29.136730070 11.611846722 0.422169625 0.482548410 0.042076067 0.359634385 0.371583737 0.125595537 0.441051757 0.337057848 0.105904996 0.267028558 0.264582768 0.125650217 0.255790257 0.407760294 0.117069864 0.193061540 0.283230175 0.047964699 0.456753015 0.538400366 0.107730891 0.378082868 0.436564210 0.126116107 0.392116798 0.493045484 -0.066714861 0.363967285 0.358543794 0.398266661 0.354223072 0.078671401 0.300527794 0.328557139 0.091743350 0.441299915 0.323011714 0.292636569 0.431694985 -0.003343275 0.284276802 0.261249484 0.203175451 0.244056431 0.128964731 0.283907503 0.224617768 0.066195788 0.284042504 0.421130087 0.430867327 0.117051726 0.219056265 0.343161785 0.103230644 0.260164202 0.022467383 0.243833032
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 35 5