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194_6_102736322 Dupes Run TOTOPOL

Structure Data

Name

194_6_102736322

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

17.558

UC volume (Å³)

8201.187

avg. TD₁₀

746

Lattice Parameters

14.157

47.252

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 72 97 127 165 207 244 274 310 365 435
VS T1	4.4.4.10.6.8
CS T2	1 4 9 17 28 43 65 90 118 155 194 232 276 329 393 460
VS T2	4.4.4.6.6.8
CS T3	1 4 9 17 29 47 73 104 134 161 192 236 290 342 386 431
VS T3	4.4.4.8.6.10
CS T4	1 4 10 20 34 52 73 96 122 153 192 241 296 351 403 455
VS T4	4.6.4.6.8_{3}.8_{5}
CS T5	1 4 9 16 27 44 66 92 122 157 195 234 278 330 389 449
VS T5	4.4.4.6.6.10
CS T6	1 4 9 17 29 45 64 87 116 149 188 235 283 332 389 452
VS T6	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
8.31	4.57	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102736322_bgbmin.cif
# energy = 0.297110
#FD = 17.56 T-atoms/1000 Angstroms^3

_cell_length_a           14.1567
_cell_length_b           14.1567
_cell_length_c           47.2522
_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 0.45703 0.33802 0.00000
O O_11_1 0.41682 0.41682 0.00000
O O_11_2 0.58237 0.41763 0.01374
O O_12_1 0.34225 0.25985 0.01819
O O_13_1 0.45324 0.32900 -0.03486
Si Si2 0.21618 0.21014 0.03347
O O_22_1 0.12081 0.24162 0.02300
O O_22_2 0.15811 0.07906 0.03545
O O_23_1 0.25372 0.25824 0.06384
Si Si3 0.29769 0.38664 0.06529
O O_33_1 0.19553 0.39107 0.07416
O O_34_1 0.37661 0.43700 0.09284
Si Si4 0.33945 0.46849 0.12354
O O_44_1 0.40040 0.59960 0.12595
O O_44_2 0.21013 0.42025 0.12617
O O_45_1 0.36956 0.42254 0.15129
Si Si5 0.33918 0.44485 0.18349
O O_55_1 0.43016 0.56984 0.19229
O O_55_2 0.21420 0.42839 0.18500
O O_56_1 0.35265 0.35852 0.20442
Si Si6 0.44935 0.33367 0.21580
O O_66_1 0.44739 0.33277 0.25000
O O_66_2 0.56854 0.43146 0.20535
O O_66_3 0.42941 0.21471 0.20484

_iza_sc_Energy_eV_TO2 = 0.297110

_iza_sc_FrameworkDensity = 17.558430

_iza_sc_avgTD10 = 745.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 87 116 149 188 235 283 332 389 452 
1 4 10 20 34 52 73 96 122 153 192 241 296 351 403 455 
1 4 9 17 28 43 65 90 118 155 194 232 276 329 393 460 
1 4 9 16 27 44 66 92 122 157 195 234 278 330 389 449 
1 4 9 17 29 47 73 104 134 161 192 236 290 342 386 431 
1 4 9 17 30 49 72 97 127 165 207 244 274 310 365 435

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.6.4.6.8_{3}.8_{5}
4.4.4.6.6.8
4.4.4.6.6.10
4.4.4.8.6.10
4.4.4.10.6.8

#MMJT_TO_anneal_parms 61 14.156702541 47.252192979 0.457028281 0.338023434 0.000000001 0.216180654 0.210142175 0.033470089 0.297692421 0.386643914 0.065289238 0.339454452 0.468494982 0.123539043 0.339180772 0.444850181 0.183485506 0.449352581 0.333669626 0.215803087 0.416815972 0.417632167 0.013736454 0.342251170 0.259853385 0.018187245 0.453239762 0.329003822 -0.034856931 0.241620176 0.022997269 0.079056846 0.035451379 0.253723874 0.258242552 0.063839749 0.391065156 0.074157818 0.376611879 0.436998403 0.092844572 0.599601978 0.125945554 0.420252390 0.126166957 0.369557828 0.422540565 0.151293941 0.569837514 0.192291891 0.428390919 0.185001887 0.352651571 0.358521730 0.204424758 0.447385187 0.332774057 0.431455147 0.205345814 0.214706756 0.204842722 0.297110102
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 37 1
# 1 0 2
# 2 35 2
# 2 0 3
# 3 34 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5