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194_6_224044200 Dupes Run TOTOPOL

Structure Data

Name

194_6_224044200

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

4.792

UC volume (Å³)

27543.538

avg. TD₁₀

274

Lattice Parameters

58.642

9.249

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 20 24 31 40 47 54 64 76 87 96 103 112
VS T1	3.20.4.6.4.6
CS T2	1 4 7 9 12 15 19 27 36 46 63 80 89 98 114 129
VS T2	4.4.4.4.4.20
CS T3	1 4 7 9 12 18 26 32 37 47 61 76 88 98 114 127
VS T3	4.4.4.4.4.20
CS T4	1 4 8 11 15 23 31 36 43 53 64 74 85 100 114 121
VS T4	4.4.4.6.4.20
CS T5	1 4 8 11 12 13 16 23 36 53 69 81 90 101 116 131
VS T5	4.4.4.6.4.20
CS T6	1 4 10 16 22 28 32 38 48 60 70 78 84 90 100 112
VS T6	3.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
52.30	52.13	3.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_224044200_bgbmin.cif
# energy = 0.050941
#FD = 4.79 T-atoms/1000 Angstroms^3

_cell_length_a           58.6417
_cell_length_b           58.6417
_cell_length_c           9.2486
_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 0.33299 0.61450 0.07507
O O_11_1 0.33162 0.61219 0.25000
O O_11_2 0.35631 0.64369 0.02920
O O_11_3 0.30495 0.60989 0.01455
O O_12_1 0.33921 0.59221 0.00663
Si Si2 0.35963 0.58532 0.08910
O O_22_1 0.34852 0.57552 0.25000
O O_22_2 0.38814 0.61186 0.09850
O O_23_1 0.36286 0.56185 0.01134
Si Si3 0.38847 0.56073 0.07546
O O_33_1 0.38892 0.56295 0.25000
O O_33_2 0.41452 0.58548 0.00964
O O_34_1 0.38912 0.53426 0.03048
Si Si4 0.41366 0.53042 0.08502
O O_44_1 0.40798 0.51989 0.25000
O O_44_2 0.44136 0.55864 0.07970
O O_45_1 0.41484 0.50796 -0.01420
Si Si5 0.50920 0.44023 0.09159
O O_55_1 0.49463 0.43326 0.25000
O O_55_2 0.53981 0.46019 0.11432
O O_56_1 0.49918 0.45527 -0.01732
Si Si6 0.48566 0.51434 0.07383
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.48685 0.51315 0.25000

_iza_sc_Energy_eV_TO2 = 0.050941

_iza_sc_FrameworkDensity = 4.792409

_iza_sc_avgTD10 = 272.636

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 13 16 23 36 53 69 81 90 101 116 131 
1 4 7 9 12 15 19 27 36 46 63 80 89 98 114 129 
1 4 7 9 12 18 26 32 37 47 61 76 88 98 114 127 
1 4 8 11 15 23 31 36 43 53 64 74 85 100 114 121 
1 4 8 14 20 24 31 40 47 54 64 76 87 96 103 112 
1 4 10 16 22 28 32 38 48 60 70 78 84 90 100 112

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.20
4.4.4.4.4.20
4.4.4.4.4.20
4.4.4.6.4.20
3.20.4.6.4.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 57 58.641749870 9.248591644 0.332986290 0.614501076 0.075069701 0.359629478 0.585321247 0.089101874 0.388468919 0.560728657 0.075456592 0.413657561 0.530415935 0.085015645 0.509195306 0.440228780 0.091590498 0.514340240 0.073830307 0.331619900 0.612186956 0.643690249 0.029196735 0.609893518 0.014553013 0.339209774 0.592206743 0.006634370 0.348516135 0.575518024 0.611857327 0.098496270 0.362863093 0.561854649 0.011344587 0.388924803 0.562954935 0.585476444 0.009642641 0.389118230 0.534255687 0.030475194 0.407980905 0.519885903 0.558638388 0.079697026 0.414840141 0.507958409 -0.014196620 0.494626046 0.433264076 0.460194049 0.114315013 0.499181739 0.455269039 -0.017319284 0.513153383 0.050941281
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 14 
# 18
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 26 4
# 4 34 4
# 4 7 5
# 5 7 5
# 5 15 5