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194_6_11617547 Dupes Run TOTOPOL

Structure Data

Name

194_6_11617547

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

4.751

UC volume (Å³)

30312.126

avg. TD₁₀

233

Lattice Parameters

60.543

9.549

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 20 24 28 33 41 51 60 68 76 85 96 108
VS T1	4.6.4.6.4.24
CS T2	1 4 7 8 10 15 21 27 32 37 45 59 79 96 104 110
VS T2	4.4.4.4.4.24
CS T3	1 4 7 9 12 18 26 32 36 40 47 61 79 94 103 110
VS T3	4.4.4.4.4.24
CS T4	1 4 7 9 11 13 16 21 28 37 49 64 80 94 103 111
VS T4	4.4.4.4.4.24
CS T5	1 4 8 12 17 23 29 35 40 46 56 68 80 91 100 109
VS T5	4.4.4.6.4.24
CS T6	1 4 8 11 12 12 13 17 26 40 56 71 83 92 101 114
VS T6	4.4.4.6.4.24

Topological Spheres data

D_i	D_f	D_sf
53.66	53.61	3.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_11617547_bgbmin.cif
# energy = 0.042752
#FD = 4.75 T-atoms/1000 Angstroms^3

_cell_length_a           60.5430
_cell_length_b           60.5430
_cell_length_c           9.5490
_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 0.48533 0.46134 0.09057
O O_11_1 0.46455 0.46455 0.00000
O O_11_2 0.47517 0.45308 0.25000
O O_11_3 0.51204 0.48796 0.09204
O O_12_1 0.48936 0.43950 0.01778
Si Si2 0.43764 0.50874 0.09182
O O_22_1 0.43337 0.49736 0.25000
O O_22_2 0.46391 0.53609 0.08595
O O_23_1 0.41339 0.51221 0.04611
Si Si3 0.41300 0.53818 0.08187
O O_33_1 0.41371 0.54133 0.25000
O O_33_2 0.43818 0.56182 0.01474
O O_34_1 0.38806 0.53886 0.01829
Si Si4 0.38453 0.56172 0.08872
O O_44_1 0.37662 0.55412 0.25000
O O_44_2 0.41147 0.58853 0.08121
O O_45_1 0.36175 0.56511 0.01540
Si Si5 0.35988 0.58930 0.08116
O O_55_1 0.35921 0.58774 0.25000
O O_55_2 0.38495 0.61505 0.03233
O O_56_1 0.33527 0.59116 0.02766
Si Si6 0.33286 0.61584 0.08084
O O_66_1 0.33148 0.61562 0.25000
O O_66_2 0.35765 0.64235 0.02981
O O_66_3 0.30698 0.61396 0.01799

_iza_sc_Energy_eV_TO2 = 0.042752

_iza_sc_FrameworkDensity = 4.750559

_iza_sc_avgTD10 = 232.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 20 24 28 33 41 51 60 68 76 85 96 108 
1 4 8 12 17 23 29 35 40 46 56 68 80 91 100 109 
1 4 7 9 12 18 26 32 36 40 47 61 79 94 103 110 
1 4 7 8 10 15 21 27 32 37 45 59 79 96 104 110 
1 4 7 9 11 13 16 21 28 37 49 64 80 94 103 111 
1 4 8 11 12 12 13 17 26 40 56 71 83 92 101 114

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.24
4.4.4.6.4.24
4.4.4.4.4.24
4.4.4.4.4.24
4.4.4.4.4.24
4.4.4.6.4.24

#MMJT_TO_anneal_parms 62 60.543035676 9.549019107 0.485325122 0.461341366 0.090565805 0.437644724 0.508737398 0.091822153 0.412995561 0.538178216 0.081872651 0.384532313 0.561720410 0.088724159 0.359883812 0.589300249 0.081158052 0.332860440 0.615843145 0.080844714 0.464553971 0.475166331 0.453075506 0.487960446 0.092042766 0.489360183 0.439500319 0.017782636 0.433373343 0.497356484 0.536089887 0.085947320 0.413389931 0.512211879 0.046113424 0.413713398 0.541331640 0.561821153 0.014735408 0.388057993 0.538858957 0.018286858 0.376617401 0.554121614 0.588533432 0.081208496 0.361750236 0.565113711 0.015397836 0.359211358 0.587742270 0.615052792 0.032327837 0.335272083 0.591164575 0.027660050 0.331483524 0.615615193 0.642352621 0.029807830 0.613961262 0.017987923 0.042752452
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 26 0
# 0 34 0
# 0 7 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5