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191_6_440973 Dupes Run TOTOPOL

Structure Data

Name

191_6_440973

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

5.411

UC volume (Å³)

19959.506

avg. TD₁₀

350

Lattice Parameters

53.931

7.924

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 19 31 38 46 56 62 71 83 92 107 125 131
VS T1	3.4.4.5.4.10
CS T2	1 4 9 13 17 25 32 40 53 61 70 90 104 110 122 132
VS T2	4.6.4.10.4.10
CS T3	1 4 10 18 27 34 41 52 61 66 73 84 93 99 111 134
VS T3	4.8.4.8.5.6
CS T4	1 4 8 13 19 24 29 36 47 65 82 89 97 112 124 134
VS T4	4.4.4.6.4.10
CS T5	1 4 9 15 23 35 44 47 55 69 77 79 88 106 122 133
VS T5	4.5.4.8.4.10
CS T6	1 4 7 11 17 26 36 47 56 59 69 86 102 114 118 130
VS T6	3.4.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
47.09	46.89	3.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_440973_bgbmin.cif
# energy = 0.040751
#FD = 5.41 T-atoms/1000 Angstroms^3

_cell_length_a           53.9312
_cell_length_b           53.9312
_cell_length_c           7.9239
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.56501 0.18419 0.18581
O O_11_1 0.57443 0.19832 0.00000
O O_11_2 0.58977 0.17954 0.26619
O O_12_1 0.56105 0.20645 0.30449
O O_14_1 0.53664 0.15236 0.16393
Si Si2 0.58936 0.23887 0.31894
O O_22_1 0.58874 0.25255 0.50000
O O_22_2 0.61866 0.23732 0.30514
O O_25_1 0.58870 0.25890 0.16747
Si Si3 0.48612 0.03193 0.31376
O O_33_1 0.48354 0.04320 0.50000
O O_33_2 0.51540 0.03079 0.30364
O O_33_3 0.45917 0.00000 0.28340
O O_36_1 0.48662 0.05328 0.16763
Si Si4 0.53684 0.13415 0.00000
O O_44_1 0.56632 0.13264 0.00000
O O_46_1 0.50954 0.10203 0.00000
Si Si5 0.60734 0.27455 0.00000
O O_55_1 0.63622 0.27245 0.00000
O O_55_2 0.61588 0.30794 0.00000
Si Si6 0.50470 0.06973 0.00000
O O_66_1 0.53541 0.07082 0.00000

_iza_sc_Energy_eV_TO2 = 0.040751

_iza_sc_FrameworkDensity = 5.410947

_iza_sc_TD10 = 348.889

loop_
_iza_sc_CoordinationSequence
1 4 7 10 19 31 38 46 56 62 71 83 92 107 125 131 
1 4 9 15 23 35 44 47 55 69 77 79 88 106 122 133 
1 4 8 13 19 24 29 36 47 65 82 89 97 112 124 134 
1 4 7 11 17 26 36 47 56 59 69 86 102 114 118 130 
1 4 10 18 27 34 41 52 61 66 73 84 93 99 111 134 
1 4 9 13 17 25 32 40 53 61 70 90 104 110 122 132

loop_
_iza_sc_VertexSymbols
3.4.4.5.4.10
4.5.4.8.4.10
4.4.4.6.4.10
3.4.4.10.4.10
4.8.4.8.5.6
4.6.4.10.4.10

#MMJT_TO_anneal_parms 49 53.931165202 7.923922823 0.565011180 0.184185574 0.185805687 0.589360254 0.238868292 0.318939373 0.486123464 0.031932449 0.313758848 0.536841452 0.134151019 0.607338324 0.274546989 0.504702251 0.069732897 0.574430494 0.198322798 0.179536732 0.266186747 0.561047685 0.206452345 0.304494015 0.536639366 0.152362306 0.163931258 0.588740371 0.252553778 0.237318825 0.305143439 0.588704962 0.258895646 0.167466733 0.483542230 0.043202020 0.030794574 0.303643695 0.459168826 0.283399886 0.486619072 0.053281231 0.167629049 0.132638490 0.509538904 0.102025306 0.272446990 0.307940632 0.070819365 0.040750766
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 0 4
# 2 34 2
# 2 46 2
# 2 49 2
# 2 0 5
# 3 21 3
# 3 0 5
# 4 21 4
# 4 23 4
# 5 21 5