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194_6_247719851 Dupes Run TOTOPOL

Structure Data

Name

194_6_247719851

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

4.461

UC volume (Å³)

26901.081

avg. TD₁₀

230

Lattice Parameters

58.124

9.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 7 8 14 22 28 32 36 42 64 89 92 93 104
VS T1	4.4.4.4.4.24
CS T2	1 4 7 11 18 23 28 35 36 44 58 68 81 90 93 110
VS T2	3.4.4.6.4.24
CS T3	1 4 8 11 12 12 12 18 32 50 66 78 80 84 94 122
VS T3	3.6.4.24.4.24
CS T4	1 4 6 8 11 12 15 22 28 38 56 68 83 90 89 108
VS T4	3.4.4.4.4.24
CS T5	1 4 10 16 20 24 26 30 42 52 60 68 74 86 102 114
VS T5	3.6_{2}.6.24.6.24
CS T6	1 4 7 8 10 18 27 32 36 36 44 64 87 92 93 106
VS T6	4.4.4.4.4.24

Topological Spheres data

D_i	D_f	D_sf
51.75	51.55	5.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_247719851_bgbmin.cif
# energy = 0.130630
#FD = 4.46 T-atoms/1000 Angstroms^3

_cell_length_a           58.1240
_cell_length_b           58.1240
_cell_length_c           9.1945
_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 0.38266 0.56073 0.08280
O O_11_1 0.37513 0.55096 0.25000
O O_11_2 0.41070 0.58930 0.07718
O O_12_1 0.38623 0.53706 0.00374
O O_13_1 0.35782 0.56422 0.01135
Si Si2 0.41134 0.53519 0.07393
O O_22_1 0.40908 0.53352 0.25000
O O_22_2 0.43742 0.56258 0.02683
O O_24_1 0.41393 0.50931 0.01799
Si Si3 0.35958 0.59097 0.08570
O O_33_1 0.36742 0.59007 0.25000
O O_33_2 0.38258 0.61742 0.00725
O O_35_1 0.33278 0.59346 0.10553
Si Si4 0.43960 0.50838 0.09023
O O_44_1 0.43273 0.49362 0.25000
O O_44_2 0.46151 0.53849 0.11443
O O_46_1 0.49857 0.45460 0.02256
Si Si5 0.33290 0.61024 0.25000
O O_55_1 0.36021 0.63979 0.25000
O O_55_2 0.30682 0.61365 0.25000
Si Si6 0.51438 0.48562 0.07478
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.51274 0.48726 0.25000

_iza_sc_Energy_eV_TO2 = 0.130630

_iza_sc_FrameworkDensity = 4.460809

_iza_sc_avgTD10 = 229.100

loop_
_iza_sc_CoordinationSequence
1 4 7 7 8 14 22 28 32 36 42 64 89 92 93 104 
1 4 7 8 10 18 27 32 36 36 44 64 87 92 93 106 
1 4 6 8 11 12 15 22 28 38 56 68 83 90 89 108 
1 4 7 11 18 23 28 35 36 44 58 68 81 90 93 110 
1 4 8 11 12 12 12 18 32 50 66 78 80 84 94 122 
1 4 10 16 20 24 26 30 42 52 60 68 74 86 102 114

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.24
4.4.4.4.4.24
3.4.4.4.4.24
3.4.4.6.4.24
3.6.4.24.4.24
3.6_{2}.6.24.6.24

#MMJT_TO_anneal_parms 52 58.123991770 9.194456937 0.382655828 0.560726998 0.082799159 0.411343967 0.535188849 0.073932161 0.359578199 0.590965956 0.085697272 0.439596593 0.508375024 0.090233338 0.332900872 0.610238884 0.485622137 0.074779755 0.375131706 0.550963352 0.589299456 0.077175565 0.386231788 0.537060217 0.003744814 0.357824767 0.564222298 0.011354325 0.409076554 0.533518143 0.562584815 0.026827008 0.413931105 0.509309181 0.017994264 0.367415542 0.590072058 0.617416018 0.007252259 0.332777893 0.593461630 0.105534615 0.432730855 0.493624294 0.538488534 0.114428186 0.498574993 0.454598160 0.022560119 0.639791103 0.613646286 0.487256497 0.130630072
# Graph Descriptor
# 194
# 6
# 0 0 0 0 10 14 
# 17
# 0 26 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 0 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 7 5
# 4 15 4
# 4 16 4
# 5 7 5
# 5 15 5