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194_6_224044430 Dupes Run TOTOPOL

Structure Data

Name

194_6_224044430

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

4.860

UC volume (Å³)

27160.833

avg. TD₁₀

313

Lattice Parameters

58.517

9.159

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 22 28 34 42 52 64 76 86 92 98 108 120
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 8 11 13 17 25 37 50 61 70 80 92 104 118 137
VS T2	4.4.4.6.4.16
CS T3	1 4 7 10 15 20 26 35 47 60 69 75 87 106 120 130
VS T3	4.4.4.4.4.16
CS T4	1 4 9 14 18 24 33 42 48 54 67 81 90 101 117 129
VS T4	4.6.4.6.4.16
CS T5	1 4 8 12 17 24 30 37 49 60 65 72 89 107 118 129
VS T5	4.4.4.6.4.16
CS T6	1 4 8 14 21 27 33 40 50 61 70 80 93 104 110 118
VS T6	3.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
52.19	51.99	2.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_224044430_bgbmin.cif
# energy = 0.039862
#FD = 4.86 T-atoms/1000 Angstroms^3

_cell_length_a           58.5167
_cell_length_b           58.5167
_cell_length_c           9.1591
_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 0.33304 0.61427 0.07322
O O_11_1 0.33205 0.61236 0.25000
O O_11_2 0.35678 0.64322 0.02432
O O_11_3 0.30505 0.61010 0.01325
O O_12_1 0.33856 0.59131 0.00542
Si Si2 0.35974 0.58545 0.08912
O O_22_1 0.34844 0.57436 0.25000
O O_22_2 0.38719 0.61281 0.10264
O O_23_1 0.36541 0.56393 0.00777
Si Si3 0.38728 0.55765 0.08314
O O_33_1 0.37860 0.54737 0.25000
O O_33_2 0.41575 0.58425 0.08557
O O_34_1 0.53543 0.38958 0.01060
Si Si4 0.53151 0.41264 0.08360
O O_44_1 0.52183 0.40439 0.25000
O O_44_2 0.55948 0.44052 0.08292
O O_45_1 0.41470 0.50837 0.00514
Si Si5 0.43967 0.50965 0.08940
O O_55_1 0.43185 0.49530 0.25000
O O_55_2 0.45964 0.54036 0.11258
O O_56_1 0.49925 0.45514 0.01497
Si Si6 0.51444 0.48556 0.07228
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.51341 0.48659 0.25000

_iza_sc_Energy_eV_TO2 = 0.039862

_iza_sc_FrameworkDensity = 4.859919

_iza_sc_avgTD10 = 311.909

loop_
_iza_sc_CoordinationSequence
1 4 8 11 13 17 25 37 50 61 70 80 92 104 118 137 
1 4 7 10 15 20 26 35 47 60 69 75 87 106 120 130 
1 4 8 12 17 24 30 37 49 60 65 72 89 107 118 129 
1 4 9 14 18 24 33 42 48 54 67 81 90 101 117 129 
1 4 8 14 21 27 33 40 50 61 70 80 93 104 110 118 
1 4 10 16 22 28 34 42 52 64 76 86 92 98 108 120

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.16
4.4.4.4.4.16
4.4.4.6.4.16
4.6.4.6.4.16
3.6.4.6.4.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 57 58.516749454 9.159123397 0.333043505 0.614268998 0.073222501 0.359740598 0.585451111 0.089121419 0.387279711 0.557647192 0.083137177 0.531510601 0.412642061 0.083596546 0.439665269 0.509654073 0.089402197 0.485555979 0.072281910 0.332046097 0.612357767 0.643215404 0.024319144 0.610099385 0.013248813 0.338557016 0.591313751 0.005420480 0.348444060 0.574363346 0.612813921 0.102641882 0.365406035 0.563934778 0.007765440 0.378597968 0.547372348 0.584254321 0.085574136 0.535431355 0.389577984 0.010603341 0.521827217 0.404385469 0.440519494 0.082915842 0.414696903 0.508367816 0.005139887 0.431853429 0.495297421 0.540362715 0.112584640 0.499250893 0.455141951 0.014965709 0.486591022 0.039861851
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 14 
# 18
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 7 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 26 4
# 4 34 4
# 4 7 5
# 5 7 5
# 5 15 5