Viewer

194_6_11622176 Dupes Run TOTOPOL

Structure Data

Name

194_6_11622176

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

4.951

UC volume (Å³)

29082.876

avg. TD₁₀

334

Lattice Parameters

59.194

9.584

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 20 26 35 44 52 61 71 79 87 101 118 130
VS T1	4.6.4.8.4.12
CS T2	1 4 9 15 20 25 31 38 48 60 72 83 93 104 116 128
VS T2	4.6.4.6.4.8
CS T3	1 4 8 13 20 28 36 45 55 63 69 78 91 102 111 126
VS T3	4.4.4.6.4.12
CS T4	1 4 8 13 20 27 33 40 48 57 68 81 95 107 116 125
VS T4	4.4.4.6.4.8
CS T5	1 4 8 13 20 28 35 42 51 59 67 80 95 106 114 126
VS T5	4.4.4.6.4.8
CS T6	1 4 8 12 17 26 39 50 56 62 73 85 92 99 113 131
VS T6	4.4.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
52.32	52.26	3.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_11622176_bgbmin.cif
# energy = 0.011711
#FD = 4.95 T-atoms/1000 Angstroms^3

_cell_length_a           59.1940
_cell_length_b           59.1940
_cell_length_c           9.5841
_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 0.48496 0.46043 0.09101
O O_11_1 0.46375 0.46375 0.00000
O O_11_2 0.47454 0.45217 0.25000
O O_11_3 0.51234 0.48766 0.09224
O O_12_1 0.48907 0.43790 0.01946
Si Si2 0.43684 0.50864 0.09534
O O_22_1 0.43147 0.49568 0.25000
O O_22_2 0.46438 0.53562 0.09532
O O_23_1 0.41373 0.51460 0.05447
Si Si3 0.40780 0.53769 0.09559
O O_33_1 0.39500 0.53226 0.25000
O O_33_2 0.43473 0.56527 0.09496
O O_34_1 0.38780 0.53875 -0.01595
Si Si4 0.56128 0.38404 0.09018
O O_44_1 0.55291 0.37491 0.25000
O O_44_2 0.58867 0.41133 0.08746
O O_45_1 0.56442 0.36175 0.00845
Si Si5 0.36016 0.58544 0.09349
O O_55_1 0.35248 0.57357 0.25000
O O_55_2 0.38826 0.61174 0.09716
O O_56_1 0.33837 0.59235 0.03621
Si Si6 0.33327 0.61595 0.08180
O O_66_1 0.33308 0.61751 0.25000
O O_66_2 0.35656 0.64344 0.02126
O O_66_3 0.30533 0.61065 0.02187

_iza_sc_Energy_eV_TO2 = 0.011711

_iza_sc_FrameworkDensity = 4.951369

_iza_sc_avgTD10 = 333.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 20 25 31 38 48 60 72 83 93 104 116 128 
1 4 8 13 20 27 33 40 48 57 68 81 95 107 116 125 
1 4 8 13 20 28 35 42 51 59 67 80 95 106 114 126 
1 4 9 15 20 26 35 44 52 61 71 79 87 101 118 130 
1 4 8 13 20 28 36 45 55 63 69 78 91 102 111 126 
1 4 8 12 17 26 39 50 56 62 73 85 92 99 113 131

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8
4.4.4.6.4.8
4.4.4.6.4.8
4.6.4.8.4.12
4.4.4.6.4.12
4.4.4.6.4.12

#MMJT_TO_anneal_parms 62 59.193971527 9.584106312 0.484962930 0.460426640 0.091008367 0.436837914 0.508637637 0.095344058 0.407803685 0.537694265 0.095590296 0.561280431 0.384037167 0.090178410 0.360157886 0.585444135 0.093492388 0.333268170 0.615953576 0.081801623 0.463752254 0.474537582 0.452165885 0.487656287 0.092237317 0.489066145 0.437901932 0.019461818 0.431469444 0.495677158 0.535615454 0.095319726 0.413727099 0.514599649 0.054471108 0.394995803 0.532260780 0.565274512 0.094959737 0.387795327 0.538748880 -0.015951162 0.552908709 0.374909982 0.411325372 0.087460973 0.564422823 0.361753539 0.008448969 0.352478595 0.573571287 0.611744140 0.097161569 0.338371013 0.592350730 0.036214600 0.333077356 0.617505771 0.643441124 0.021256086 0.610653418 0.021866058 0.011711171
# 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 7 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5