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191_6_147704 Dupes Run TOTOPOL

Structure Data

Name

191_6_147704

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

5.235

UC volume (Å³)

20631.070

avg. TD₁₀

348

Lattice Parameters

54.924

7.897

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 18 26 36 44 56 66 70 83 98 104 118 133
VS T1	4.8.4.8.4.9
CS T2	1 4 8 12 18 28 39 49 58 66 74 84 98 117 138 155
VS T2	4.4.4.6.4.10
CS T3	1 4 8 14 22 29 38 47 53 63 75 84 98 114 125 142
VS T3	4.4.4.9.4.10
CS T4	1 4 7 12 22 29 33 42 53 63 76 89 96 104 120 131
VS T4	3.4.4.9.4.9
CS T5	1 4 9 14 22 31 36 43 54 64 74 89 100 106 118 137
VS T5	4.9.4.9.4.10
CS T6	1 4 7 12 21 26 32 44 52 62 77 84 91 108 119 127
VS T6	3.4.4.8.4.9

Topological Spheres data

D_i	D_f	D_sf
48.27	48.00	3.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_147704_bgbmin.cif
# energy = 0.029411
#FD = 5.23 T-atoms/1000 Angstroms^3

_cell_length_a           54.9236
_cell_length_b           54.9236
_cell_length_c           7.8972
_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 0.50289 0.06408 0.17438
O O_11_1 0.48667 0.04913 0.00000
O O_11_2 0.53087 0.06173 0.18715
O O_14_1 0.51210 0.09754 0.16568
O O_16_1 0.48322 0.04831 0.33511
Si Si2 0.61257 0.27928 0.29773
O O_22_1 0.61658 0.28340 0.50000
O O_22_2 0.64070 0.28140 0.21573
O O_22_3 0.60741 0.30371 0.21951
O O_23_1 0.58570 0.24850 0.25959
Si Si3 0.57921 0.21714 0.31058
O O_33_1 0.56543 0.20910 0.50000
O O_33_2 0.60834 0.21669 0.31083
O O_35_1 0.55831 0.19490 0.16909
Si Si4 0.52890 0.11593 0.00000
O O_44_1 0.55976 0.11951 0.00000
O O_45_1 0.53227 0.14701 0.00000
Si Si5 0.55970 0.17874 0.00000
O O_55_1 0.58874 0.17749 0.00000
Si Si6 0.48673 0.03274 0.50000
O O_66_1 0.46218 0.00000 0.50000
O O_66_2 0.51747 0.03494 0.50000

_iza_sc_Energy_eV_TO2 = 0.029411

_iza_sc_FrameworkDensity = 5.234850

_iza_sc_TD10 = 347.444

loop_
_iza_sc_CoordinationSequence
1 4 7 12 21 26 32 44 52 62 77 84 91 108 119 127 
1 4 8 12 18 28 39 49 58 66 74 84 98 117 138 155 
1 4 8 14 22 29 38 47 53 63 75 84 98 114 125 142 
1 4 7 12 22 29 33 42 53 63 76 89 96 104 120 131 
1 4 9 14 22 31 36 43 54 64 74 89 100 106 118 137 
1 4 9 14 18 26 36 44 56 66 70 83 98 104 118 133

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.9
4.4.4.6.4.10
4.4.4.9.4.10
3.4.4.9.4.9
4.9.4.9.4.10
4.8.4.8.4.9

#MMJT_TO_anneal_parms 49 54.923571719 7.897167363 0.502891399 0.064081356 0.174380354 0.612572974 0.279283244 0.297732584 0.579207241 0.217136593 0.310579128 0.528900280 0.115926542 0.559695399 0.178738285 0.486733245 0.032740893 0.486669840 0.049128691 0.061733329 0.187154974 0.512101178 0.097541388 0.165679791 0.483215922 0.048309044 0.335108317 0.616582499 0.283400010 0.281403831 0.215726506 0.303705619 0.219512372 0.585700055 0.248501883 0.259594859 0.565429415 0.209095571 0.216686899 0.310830797 0.558314257 0.194904843 0.169088144 0.119513319 0.532274978 0.147010680 0.177486154 0.462183343 0.034940780 0.029411326
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 0 3
# 0 0 5
# 1 34 1
# 1 46 1
# 1 47 1
# 1 0 2
# 2 34 2
# 2 46 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5