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191_6_395713 Dupes Run TOTOPOL

Structure Data

Name

191_6_395713

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

6.603

UC volume (Å³)

16356.954

avg. TD₁₀

368

Lattice Parameters

54.624

6.330

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 22 29 34 44 62 77 97 107 120 148 173 189
VS T1	3.12_{4}.4.10.4.10
CS T2	1 4 6 14 18 30 37 52 64 76 92 106 119 134 156 181
VS T2	3.10.3.10.3.18
CS T3	1 4 6 12 19 29 41 54 65 76 89 102 117 129 143 166
VS T3	3.8.3.10.3.0
CS T4	1 4 8 12 17 23 31 42 51 61 82 110 134 150 162 178
VS T4	4.4.4.8.4.10
CS T5	1 4 7 12 18 26 32 39 49 66 85 102 121 146 165 180
VS T5	3.4.4.8.4.10
CS T6	1 4 6 12 18 30 44 55 65 75 88 104 116 127 142 168
VS T6	3.8.3.8.3.18

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_395713_bgbmin.cif
# energy = 0.371338
#FD = 6.60 T-atoms/1000 Angstroms^3

_cell_length_a           54.6245
_cell_length_b           54.6245
_cell_length_c           6.3299
_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 0.58514 0.24616 0.23905
O O_11_1 0.60330 0.25742 0.00000
O O_11_2 0.59804 0.25408 0.50000
O O_14_1 0.56085 0.25485 0.20930
O O_15_1 0.56763 0.21195 0.20884
Si Si2 0.51548 0.08597 0.22655
O O_22_1 0.51513 0.07677 0.00000
O O_22_2 0.54278 0.08555 0.31032
O O_23_1 0.48470 0.05931 0.28072
O O_26_1 0.52082 0.11796 0.20666
Si Si3 0.48635 0.02965 0.26572
O O_33_1 0.48924 0.02610 0.50000
O O_33_2 0.51610 0.03219 0.19195
O O_33_3 0.45794 0.00000 0.19974
Si Si4 0.54074 0.24512 0.00000
O O_44_1 0.52156 0.26078 0.00000
O O_45_1 0.52377 0.20966 0.00000
Si Si5 0.54783 0.19869 0.00000
O O_56_1 0.53503 0.16490 0.00000
Si Si6 0.53806 0.13666 0.00000
O O_66_1 0.57153 0.14307 0.00000

_iza_sc_Energy_eV_TO2 = 0.371338

_iza_sc_FrameworkDensity = 6.602725

_iza_sc_TD10 = 367.444

loop_
_iza_sc_CoordinationSequence
1 4 6 12 19 29 41 54 65 76 89 102 117 129 143 166 
1 4 7 12 18 26 32 39 49 66 85 102 121 146 165 180 
1 4 8 12 17 23 31 42 51 61 82 110 134 150 162 178 
1 4 6 12 18 30 44 55 65 75 88 104 116 127 142 168 
1 4 6 14 18 30 37 52 64 76 92 106 119 134 156 181 
1 4 8 12 22 29 34 44 62 77 97 107 120 148 173 189

loop_
_iza_sc_VertexSymbols
3.8.3.10.3.0
3.4.4.8.4.10
4.4.4.8.4.10
3.8.3.8.3.18
3.10.3.10.3.18
3.12_{4}.4.10.4.10

#MMJT_TO_anneal_parms 49 54.624450108 6.329884055 0.585142558 0.246161031 0.239054738 0.515482946 0.085968982 0.226551046 0.486351801 0.029654552 0.265723929 0.540739911 0.245116013 0.547827926 0.198687900 0.538057289 0.136662466 0.603295454 0.257421019 0.598041213 0.254083061 0.560851657 0.254845593 0.209300676 0.567626348 0.211949020 0.208837605 0.515127133 0.076769782 0.085554152 0.310315958 0.484704013 0.059305466 0.280723714 0.520824706 0.117957391 0.206657661 0.489236934 0.026098559 0.032190678 0.191949014 0.457938934 0.199739657 0.260778114 0.523767659 0.209661992 0.535029488 0.164896754 0.143066110 0.371337516
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 15
# 0 33 0
# 0 34 0
# 0 0 3
# 0 0 4
# 1 33 1
# 1 46 1
# 1 0 2
# 1 0 5
# 2 34 2
# 2 46 2
# 2 49 2
# 3 23 3
# 3 0 4
# 4 0 5
# 5 21 5