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191_6_439221 Dupes Run TOTOPOL

Structure Data

Name

191_6_439221

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

5.307

UC volume (Å³)

20349.565

avg. TD₁₀

331

Lattice Parameters

56.123

7.460

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 11 20 30 34 39 49 55 65 82 94 104 118 134
VS T1	3.4.4.10.4.10
CS T2	1 4 8 12 19 29 35 42 53 60 71 88 99 106 117 128
VS T2	4.4.4.10.4.10
CS T3	1 4 8 13 19 25 32 42 57 70 76 85 95 102 115 127
VS T3	4.4.4.8.4.8
CS T4	1 4 7 12 21 29 34 40 48 56 66 77 87 101 121 136
VS T4	3.4.4.8.4.10
CS T5	1 4 8 13 19 25 34 45 53 63 77 87 95 106 115 124
VS T5	4.4.4.8.4.10
CS T6	1 4 9 15 21 27 34 43 52 59 66 76 89 105 125 148
VS T6	4.4.4.8.6.10

Topological Spheres data

D_i	D_f	D_sf
49.59	49.07	4.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_439221_bgbmin.cif
# energy = 0.071542
#FD = 5.31 T-atoms/1000 Angstroms^3

_cell_length_a           56.1225
_cell_length_b           56.1225
_cell_length_c           7.4602
_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 0.58761 0.22656 0.19802
O O_11_1 0.59656 0.23827 0.00000
O O_11_2 0.61168 0.22335 0.29396
O O_12_1 0.58421 0.25023 0.29558
O O_14_1 0.56014 0.19604 0.17579
Si Si2 0.61338 0.28036 0.29451
O O_22_1 0.62093 0.28787 0.50000
O O_22_2 0.63938 0.27875 0.20502
O O_22_3 0.60938 0.30469 0.20341
Si Si3 0.50819 0.07388 0.29359
O O_33_1 0.49785 0.07396 0.50000
O O_33_2 0.53685 0.07370 0.30181
O O_35_1 0.51311 0.10098 0.18075
O O_36_1 0.48579 0.04686 0.18082
Si Si4 0.56021 0.17864 0.00000
O O_44_1 0.58850 0.17699 0.00000
O O_45_1 0.53369 0.14779 0.00000
Si Si5 0.52969 0.11698 0.00000
O O_55_1 0.55956 0.11912 0.00000
Si Si6 0.48677 0.03109 0.00000
O O_66_1 0.46073 0.00000 0.00000
O O_66_2 0.51488 0.02977 0.00000

_iza_sc_Energy_eV_TO2 = 0.071542

_iza_sc_FrameworkDensity = 5.307209

_iza_sc_TD10 = 329.889

loop_
_iza_sc_CoordinationSequence
1 4 7 12 21 29 34 40 48 56 66 77 87 101 121 136 
1 4 9 15 21 27 34 43 52 59 66 76 89 105 125 148 
1 4 8 13 19 25 34 45 53 63 77 87 95 106 115 124 
1 4 7 11 20 30 34 39 49 55 65 82 94 104 118 134 
1 4 8 12 19 29 35 42 53 60 71 88 99 106 117 128 
1 4 8 13 19 25 32 42 57 70 76 85 95 102 115 127

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.10
4.4.4.8.6.10
4.4.4.8.4.10
3.4.4.10.4.10
4.4.4.10.4.10
4.4.4.8.4.8

#MMJT_TO_anneal_parms 49 56.122516257 7.460237539 0.587608158 0.226562211 0.198022500 0.613381075 0.280355116 0.294513327 0.508189532 0.073882068 0.293587952 0.560205333 0.178643852 0.529686481 0.116978883 0.486774783 0.031090100 0.596561474 0.238274530 0.223352720 0.293958756 0.584207342 0.250230368 0.295581357 0.560135886 0.196037420 0.175790089 0.620928412 0.287865846 0.278752644 0.205016183 0.304690759 0.203409331 0.497850667 0.073958963 0.073696710 0.301810294 0.513114088 0.100979222 0.180750253 0.485791841 0.046861955 0.180823132 0.176990835 0.533693400 0.147789080 0.119116914 0.460734399 0.029769764 0.071541915
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 47 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5