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194_6_100592490 Dupes Run TOTOPOL

Structure Data

Name

194_6_100592490

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

12.411

UC volume (Å³)

11602.742

avg. TD₁₀

553

Lattice Parameters

30.403

14.494

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 23 37 51 69 92 119 144 178 222 263 292 335
VS T1	4.4.4.5.5.8
CS T2	1 4 11 19 25 32 46 67 93 126 157 185 218 261 313 357
VS T2	4.5_{2}.5.8.5.8
CS T3	1 4 8 12 19 33 45 57 79 108 141 173 207 244 278 321
VS T3	4.4.4.4.5.6_{2}
CS T4	1 4 10 16 23 32 43 60 87 122 149 172 202 248 304 349
VS T4	4.5_{2}.4.8.5.8
CS T5	1 4 9 15 25 36 46 64 86 108 138 181 226 256 286 335
VS T5	4.5.4.5_{2}.4.8
CS T6	1 4 9 16 25 41 61 74 86 112 155 198 229 260 300 349
VS T6	4.4.4.12.6_{2}.18

Topological Spheres data

D_i	D_f	D_sf
16.06	14.60	4.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100592490_bgbmin.cif
# energy = 0.264355
#FD = 12.41 T-atoms/1000 Angstroms^3

_cell_length_a           30.4031
_cell_length_b           30.4031
_cell_length_c           14.4942
_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 0.42037 0.48374 0.00000
O O_11_1 0.44057 0.44057 0.00000
O O_11_2 0.46660 0.53340 -0.04788
O O_12_1 0.40462 0.50612 0.08849
O O_13_1 0.37121 0.46600 -0.07001
Si Si2 0.35708 0.47579 0.15306
O O_22_1 0.36090 0.50430 0.25000
O O_24_1 0.37034 0.43627 0.16675
O O_25_1 0.29894 0.44603 0.10915
Si Si3 0.42105 0.34298 0.14662
O O_33_1 0.43714 0.33141 0.25000
O O_34_1 0.40839 0.38502 0.16126
O O_36_1 0.36911 0.29372 0.10120
Si Si4 0.35730 0.38323 0.16091
O O_44_1 0.32294 0.35134 0.25000
O O_46_1 0.37059 0.33348 -0.06113
Si Si5 0.24783 0.38982 0.13834
O O_55_1 0.25027 0.37800 0.25000
O O_55_2 0.19720 0.39440 0.12225
O O_56_1 0.24393 0.34425 0.06808
Si Si6 0.33923 0.28502 0.00000
O O_66_1 0.28350 0.28350 0.00000

_iza_sc_Energy_eV_TO2 = 0.264355

_iza_sc_FrameworkDensity = 12.410848

_iza_sc_avgTD10 = 552.333

loop_
_iza_sc_CoordinationSequence
1 4 11 19 25 32 46 67 93 126 157 185 218 261 313 357 
1 4 9 15 25 36 46 64 86 108 138 181 226 256 286 335 
1 4 10 16 23 32 43 60 87 122 149 172 202 248 304 349 
1 4 8 12 19 33 45 57 79 108 141 173 207 244 278 321 
1 4 9 16 25 41 61 74 86 112 155 198 229 260 300 349 
1 4 9 14 23 37 51 69 92 119 144 178 222 263 292 335

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5.4.5_{2}.4.8
4.5_{2}.4.8.5.8
4.4.4.4.5.6_{2}
4.4.4.12.6_{2}.18
4.4.4.5.5.8

#MMJT_TO_anneal_parms 58 30.403084686 14.494229136 0.420368319 0.483737315 0.000000016 0.357078942 0.475789982 0.153062562 0.421054027 0.342980914 0.146617720 0.357295016 0.383230920 0.160909075 0.247828233 0.389815859 0.138341289 0.339234308 0.285017849 0.000003358 0.440565079 0.533399202 -0.047881448 0.404618692 0.506116075 0.088486280 0.371207342 0.465998995 -0.070011309 0.360899118 0.504299985 0.370343781 0.436265316 0.166745309 0.298940543 0.446034296 0.109148811 0.437141922 0.331411343 0.408392497 0.385021918 0.161257342 0.369106805 0.293721833 0.101204227 0.322944017 0.351341174 0.370590496 0.333483327 -0.061130626 0.250267097 0.377999449 0.394404329 0.122246056 0.243926321 0.344245528 0.068077573 0.283500192 0.264355430
# 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 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 7 5
# 5 7 5