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194_6_167093458 Dupes Run TOTOPOL

Structure Data

Name

194_6_167093458

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

4.693

UC volume (Å³)

28125.331

avg. TD₁₀

282

Lattice Parameters

59.139

9.286

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 12 20 27 32 37 48 66 79 82 90 110 125
VS T1	4.4.4.4.4.20
CS T2	1 4 9 15 21 27 31 34 41 53 65 75 86 99 112 123
VS T2	4.6.4.6.4.6
CS T3	1 4 6 8 12 16 21 29 40 53 69 80 83 92 108 122
VS T3	3.4.4.4.4.20
CS T4	1 4 8 11 12 14 20 32 48 64 74 80 86 98 112 126
VS T4	3.6.4.20.4.20
CS T5	1 4 9 15 20 23 28 38 46 50 58 74 91 102 111 123
VS T5	4.6.4.6.4.20
CS T6	1 4 8 12 16 23 31 35 40 51 65 75 82 96 114 126
VS T6	4.4.4.6.4.20

Topological Spheres data

D_i	D_f	D_sf
52.26	52.17	5.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_167093458_bgbmin.cif
# energy = 0.078242
#FD = 4.69 T-atoms/1000 Angstroms^3

_cell_length_a           59.1393
_cell_length_b           59.1393
_cell_length_c           9.2857
_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 0.46006 0.48535 0.08729
O O_11_1 0.46397 0.46397 0.00000
O O_11_2 0.45072 0.47511 0.25000
O O_11_3 0.48713 0.51287 0.09046
O O_12_1 0.43786 0.48884 0.00631
Si Si2 0.51040 0.43486 0.08505
O O_22_1 0.50053 0.42691 0.25000
O O_22_2 0.53785 0.46215 0.08284
O O_23_1 0.41203 0.51397 -0.01117
Si Si3 0.40984 0.53570 0.08461
O O_33_1 0.40129 0.52533 0.25000
O O_33_2 0.43810 0.56190 0.08800
O O_34_1 0.38863 0.54235 0.00741
Si Si4 0.38214 0.56277 0.08868
O O_44_1 0.37359 0.55123 0.25000
O O_44_2 0.40880 0.59120 0.09440
O O_45_1 0.35768 0.56572 0.01317
Si Si5 0.35941 0.59197 0.08759
O O_55_1 0.36725 0.59084 0.25000
O O_55_2 0.38206 0.61794 0.00995
O O_56_1 0.33314 0.59458 0.10751
Si Si6 0.33301 0.61109 0.25000
O O_66_1 0.35967 0.64033 0.25000
O O_66_2 0.30694 0.61388 0.25000

_iza_sc_Energy_eV_TO2 = 0.078242

_iza_sc_FrameworkDensity = 4.693276

_iza_sc_avgTD10 = 280.727

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 31 34 41 53 65 75 86 99 112 123 
1 4 9 15 20 23 28 38 46 50 58 74 91 102 111 123 
1 4 8 12 16 23 31 35 40 51 65 75 82 96 114 126 
1 4 7 8 12 20 27 32 37 48 66 79 82 90 110 125 
1 4 6 8 12 16 21 29 40 53 69 80 83 92 108 122 
1 4 8 11 12 14 20 32 48 64 74 80 86 98 112 126

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.20
4.4.4.6.4.20
4.4.4.4.4.20
3.4.4.4.4.20
3.6.4.20.4.20

#MMJT_TO_anneal_parms 57 59.139274622 9.285712528 0.460061570 0.485346469 0.087293579 0.510403285 0.434858933 0.085052494 0.409840599 0.535696032 0.084613580 0.382142557 0.562765252 0.088681392 0.359414766 0.591971753 0.087593649 0.333014092 0.611092144 0.463973092 0.450719166 0.475105125 0.512869095 0.090458420 0.437864441 0.488836613 0.006309868 0.500525950 0.426909305 0.462148997 0.082844693 0.412030640 0.513972121 -0.011172419 0.401290309 0.525333548 0.561904587 0.087997230 0.388631367 0.542348844 0.007414570 0.373588502 0.551231366 0.591199943 0.094396942 0.357679386 0.565715876 0.013168040 0.367246419 0.590843548 0.617940117 0.009950241 0.333139434 0.594575599 0.107506726 0.640325800 0.613884728 0.078242352
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 7 1
# 1 26 1
# 1 34 1
# 1 7 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 15 5
# 5 16 5