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194_6_167093460 Dupes Run TOTOPOL

Structure Data

Name

194_6_167093460

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

5.538

UC volume (Å³)

23836.472

avg. TD₁₀

365

Lattice Parameters

58.017

8.177

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 37 46 55 65 75 85 94 104 118 131 144
VS T1	4.4.4.8.4.9
CS T2	1 4 9 15 21 27 31 34 44 61 78 93 106 117 129 143
VS T2	4.6.4.6.4.6
CS T3	1 4 10 19 28 36 46 56 66 76 86 96 104 114 130 154
VS T3	4.8.4.8.6.9
CS T4	1 4 7 10 18 31 42 50 59 69 78 88 102 117 130 143
VS T4	4.4.4.4.4.9
CS T5	1 4 8 12 18 27 36 45 56 65 73 87 103 115 129 146
VS T5	4.4.4.6.4.9
CS T6	1 4 9 15 20 23 30 43 53 61 74 88 102 119 133 143
VS T6	4.6.4.6.4.9

Topological Spheres data

D_i	D_f	D_sf
50.93	50.77	2.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_167093460_bgbmin.cif
# energy = 0.052303
#FD = 5.54 T-atoms/1000 Angstroms^3

_cell_length_a           58.0171
_cell_length_b           58.0171
_cell_length_c           8.1771
_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 0.48758 0.46103 0.05605
O O_11_1 0.46033 0.46033 0.00000
O O_11_2 0.48956 0.46422 0.25000
O O_11_3 0.51336 0.48664 -0.02493
O O_12_1 0.48795 0.43387 0.01018
Si Si2 0.43404 0.51448 0.05626
O O_22_1 0.43780 0.51528 0.25000
O O_22_2 0.45935 0.54065 -0.02253
O O_23_1 0.40672 0.51492 0.01652
Si Si3 0.54078 0.40589 0.05353
O O_33_1 0.53924 0.40588 0.25000
O O_33_2 0.56760 0.43240 -0.00593
O O_34_1 0.54227 0.37959 -0.00830
Si Si4 0.56931 0.37994 0.05573
O O_44_1 0.57081 0.38377 0.25000
O O_44_2 0.59524 0.40476 -0.02698
O O_45_1 0.56978 0.35274 0.01965
Si Si5 0.59522 0.34872 0.06222
O O_55_1 0.59212 0.33680 0.25000
O O_55_2 0.62260 0.37740 0.05268
O O_56_1 0.32919 0.59577 0.08146
Si Si6 0.33265 0.61229 0.25000
O O_66_1 0.36202 0.63798 0.25000
O O_66_2 0.31118 0.62237 0.25000

_iza_sc_Energy_eV_TO2 = 0.052303

_iza_sc_FrameworkDensity = 5.537706

_iza_sc_avgTD10 = 363.818

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 31 34 44 61 78 93 106 117 129 143 
1 4 9 15 20 23 30 43 53 61 74 88 102 119 133 143 
1 4 8 12 18 27 36 45 56 65 73 87 103 115 129 146 
1 4 7 10 18 31 42 50 59 69 78 88 102 117 130 143 
1 4 8 14 25 37 46 55 65 75 85 94 104 118 131 144 
1 4 10 19 28 36 46 56 66 76 86 96 104 114 130 154

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.9
4.4.4.6.4.9
4.4.4.4.4.9
4.4.4.8.4.9
4.8.4.8.6.9

#MMJT_TO_anneal_parms 57 58.017145612 8.177126209 0.487578425 0.461029598 0.056053174 0.434036577 0.514483956 0.056257280 0.540782495 0.405888440 0.053534752 0.569305042 0.379937853 0.055728500 0.595219063 0.348717089 0.062222326 0.332649851 0.612291105 0.460332780 0.489563793 0.464219582 0.486636269 -0.024932879 0.487954235 0.433867383 0.010180092 0.437801515 0.515277476 0.540651914 -0.022532773 0.406720519 0.514924251 0.016518326 0.539240075 0.405878337 0.432395527 -0.005926865 0.542270031 0.379589322 -0.008302374 0.570806853 0.383765737 0.404759579 -0.026976900 0.569775162 0.352744984 0.019645723 0.592117341 0.336799951 0.377400730 0.052679903 0.329192827 0.595769249 0.081455297 0.637981481 0.622365874 0.052302903
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 7 1
# 1 26 1
# 1 34 1
# 1 7 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 7 5
# 5 15 5
# 5 16 5