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194_6_100361711 Dupes Run TOTOPOL

Structure Data

Name

194_6_100361711

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

18.153

UC volume (Å³)

7932.736

avg. TD₁₀

657

Lattice Parameters

23.949

15.971

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 13 18 29 48 72 88 104 140 208 294 372 436 480
VS T1	4.4.4.6.5_{2}.6
CS T2	1 4 9 17 27 41 57 70 94 134 186 244 310 377 424 464
VS T2	4.4.4.5.5.12_{2}
CS T3	1 4 10 19 27 39 59 84 117 152 186 219 262 321 386 465
VS T3	4.7_{4}.4.8.7_{2}.8_{2}
CS T4	1 4 8 14 24 41 64 90 120 147 174 203 235 289 363 452
VS T4	4.4.4.6_{2}.4.7_{2}
CS T5	1 4 10 19 29 41 57 81 111 144 191 252 314 371 425 477
VS T5	4.7_{3}.4.8.6.7_{3}
CS T6	1 4 8 14 25 42 67 96 122 146 170 200 242 300 372 449
VS T6	4.4.4.4.6_{2}.16

Topological Spheres data

D_i	D_f	D_sf
8.10	7.41	1.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100361711_bgbmin.cif
# energy = 0.213752
#FD = 18.15 T-atoms/1000 Angstroms^3

_cell_length_a           23.9486
_cell_length_b           23.9486
_cell_length_c           15.9710
_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 0.39997 0.47014 0.00717
O O_11_1 0.40558 0.40558 0.00000
O O_11_2 0.46955 0.53045 0.02580
O O_12_1 0.35314 0.46747 0.08357
O O_13_1 0.47833 0.37749 0.08537
Si Si2 0.33049 0.41395 0.15732
O O_22_1 0.32542 0.44116 0.25000
O O_23_1 0.38460 0.39037 0.16309
O O_24_1 0.25929 0.35772 0.12580
Si Si3 0.46231 0.41073 0.16436
O O_33_1 0.47613 0.38393 0.25000
O O_33_2 0.51092 0.48908 0.16081
Si Si4 0.20783 0.28372 0.10293
O O_44_1 0.13464 0.26927 0.13734
O O_45_1 0.24682 0.24507 0.14569
O O_45_2 0.27220 0.20261 -0.00131
Si Si5 0.25039 0.18475 0.09697
O O_55_1 0.27994 0.13997 0.13846
O O_56_1 0.17869 0.14274 0.10894
Si Si6 0.10719 0.10779 0.09821
O O_66_1 0.10245 0.10245 0.00000
O O_66_2 0.07278 0.14557 0.13450
O O_66_3 0.07649 0.03824 0.14126

_iza_sc_Energy_eV_TO2 = 0.213752

_iza_sc_FrameworkDensity = 18.152730

_iza_sc_avgTD10 = 655.667

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 41 64 90 120 147 174 203 235 289 363 452 
1 4 10 19 27 39 59 84 117 152 186 219 262 321 386 465 
1 4 8 14 25 42 67 96 122 146 170 200 242 300 372 449 
1 4 10 19 29 41 57 81 111 144 191 252 314 371 425 477 
1 4 9 17 27 41 57 70 94 134 186 244 310 377 424 464 
1 4 9 13 18 29 48 72 88 104 140 208 294 372 436 480

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.7_{2}
4.7_{4}.4.8.7_{2}.8_{2}
4.4.4.4.6_{2}.16
4.7_{3}.4.8.6.7_{3}
4.4.4.5.5.12_{2}
4.4.4.6.5_{2}.6

#MMJT_TO_anneal_parms 59 23.948562735 15.970959236 0.399972121 0.470139289 0.007168341 0.330493201 0.413951630 0.157319091 0.462312726 0.410733518 0.164355563 0.207827237 0.283719285 0.102930309 0.250386686 0.184752751 0.096973593 0.107194366 0.107790121 0.098205374 0.405581835 0.530449424 0.025803235 0.353144865 0.467474794 0.083569670 0.478332019 0.377489268 0.085372680 0.325420039 0.441162130 0.384598946 0.390372945 0.163087339 0.259286851 0.357721601 0.125804683 0.476128599 0.383934207 0.489084529 0.160810969 0.269271265 0.137335925 0.246819183 0.245072583 0.145687806 0.272195480 0.202607243 -0.001313174 0.139968885 0.138464106 0.178690769 0.142736122 0.108938960 0.102445708 0.145568156 0.134496034 0.038243085 0.141256153 0.213752439
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 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 34 2
# 3 35 3
# 3 0 4
# 3 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5