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194_6_279582349 Dupes Run TOTOPOL

Structure Data

Name

194_6_279582349

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

5.015

UC volume (Å³)

19143.437

avg. TD₁₀

378

Lattice Parameters

54.031

7.572

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 24 35 44 49 58 67 74 81 107 126 130 146
VS T1	4.5.4.5.4.8
CS T2	1 4 10 19 28 36 42 50 54 68 80 92 96 112 144 178
VS T2	4.8.4.8.5.6
CS T3	1 4 7 16 20 26 38 46 55 73 87 99 100 114 124 144
VS T3	3.8.3.8.4.5
CS T4	1 4 9 14 22 24 40 57 55 61 83 94 102 114 138 138
VS T4	4.5.4.8.4.8
CS T5	1 4 9 14 19 31 41 50 61 66 68 87 108 125 132 139
VS T5	4.5.4.5.4.8
CS T6	1 4 9 13 22 31 33 42 63 81 90 97 105 112 119 139
VS T6	3.5_{2}.5.8.5.8

Topological Spheres data

D_i	D_f	D_sf
47.79	47.65	3.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_279582349_bgbmin.cif
# energy = 0.072001
#FD = 5.01 T-atoms/1000 Angstroms^3

_cell_length_a           54.0309
_cell_length_b           54.0309
_cell_length_c           7.5719
_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 0.58596 0.35448 0.05119
O O_11_1 0.58111 0.34222 0.25000
O O_11_2 0.61510 0.38490 0.04188
O O_12_1 0.55912 0.35841 -0.00501
O O_13_1 0.33203 0.58859 0.07765
Si Si2 0.38541 0.55495 0.05193
O O_22_1 0.38190 0.54294 0.25000
O O_22_2 0.41476 0.58524 0.03612
O O_24_1 0.53185 0.38657 0.07889
Si Si3 0.33315 0.60686 0.25000
O O_33_1 0.36252 0.63748 0.25000
O O_33_2 0.30591 0.61182 0.25000
Si Si4 0.53382 0.40543 0.25000
O O_44_1 0.56566 0.43434 0.25000
O O_45_1 0.50539 0.41075 0.25000
Si Si5 0.50656 0.44160 0.25000
O O_55_1 0.53923 0.46077 0.25000
O O_56_1 0.49878 0.45206 0.06602
Si Si6 0.48298 0.51702 0.03420
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.47967 0.52033 0.25000

_iza_sc_Energy_eV_TO2 = 0.072001

_iza_sc_FrameworkDensity = 5.014754

_iza_sc_avgTD10 = 376.500

loop_
_iza_sc_CoordinationSequence
1 4 9 15 24 35 44 49 58 67 74 81 107 126 130 146 
1 4 9 14 19 31 41 50 61 66 68 87 108 125 132 139 
1 4 10 19 28 36 42 50 54 68 80 92 96 112 144 178 
1 4 9 14 22 24 40 57 55 61 83 94 102 114 138 138 
1 4 7 16 20 26 38 46 55 73 87 99 100 114 124 144 
1 4 9 13 22 31 33 42 63 81 90 97 105 112 119 139

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.8
4.5.4.5.4.8
4.8.4.8.5.6
4.5.4.8.4.8
3.8.3.8.4.5
3.5_{2}.5.8.5.8

#MMJT_TO_anneal_parms 43 54.030874175 7.571936217 0.585959059 0.354481235 0.051186922 0.385412224 0.554951705 0.051930956 0.333146116 0.606861378 0.533816920 0.405425676 0.506560527 0.441600222 0.517016921 0.034196553 0.581109612 0.342216921 0.384904690 0.041881328 0.559121869 0.358411151 -0.005011497 0.332028206 0.588587103 0.077654201 0.381897399 0.542935737 0.585241478 0.036123535 0.531854289 0.386566132 0.078891366 0.637481590 0.611816174 0.434341596 0.505385377 0.410753610 0.460766721 0.498780973 0.452059525 0.066017603 0.520334118 0.072000699
# Graph Descriptor
# 194
# 6
# 0 0 10 10 10 14 
# 15
# 0 26 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 26 1
# 1 34 1
# 1 7 3
# 2 15 2
# 2 16 2
# 3 15 3
# 3 0 4
# 4 15 4
# 4 7 5
# 5 7 5
# 5 15 5