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191_6_100309 Dupes Run TOTOPOL

Structure Data

Name

191_6_100309

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

3.912

UC volume (Å³)

27609.952

avg. TD₁₀

235

Lattice Parameters

54.411

10.768

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 14 20 26 29 33 43 52 58 68 79 87 94
VS T1	3.4.4.12.4.20_{4}
CS T2	1 4 7 10 13 17 21 28 36 45 52 61 68 76 88 97
VS T2	3.4.4.20_{4}.4.20_{4}
CS T3	1 4 7 10 14 20 26 30 34 40 50 61 70 78 86 95
VS T3	3.4.4.12.4.12
CS T4	1 4 7 9 10 13 18 26 36 49 59 64 67 78 92 101
VS T4	3.6.4.4.4.20_{4}
CS T5	1 4 7 9 11 13 19 26 35 46 57 61 68 78 86 98
VS T5	3.4.4.20_{4}.4.20_{4}
CS T6	1 4 7 10 14 19 24 29 36 43 52 60 66 77 89 96
VS T6	3.4.4.12.4.20_{4}

Topological Spheres data

D_i	D_f	D_sf
48.30	47.15	6.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_100309_bgbmin.cif
# energy = 0.076307
#FD = 3.91 T-atoms/1000 Angstroms^3

_cell_length_a           54.4114
_cell_length_b           54.4114
_cell_length_c           10.7685
_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 0.61271 0.27935 0.14146
O O_11_1 0.62116 0.28795 0.00000
O O_11_2 0.63987 0.27974 0.21011
O O_11_3 0.60444 0.30222 0.20122
O O_14_1 0.58588 0.24677 0.12503
Si Si2 0.52723 0.11364 0.12896
O O_22_1 0.51084 0.09868 0.00000
O O_22_2 0.55547 0.11095 0.13790
O O_23_1 0.50706 0.09862 0.24999
O O_25_1 0.53690 0.14745 0.12138
Si Si3 0.51220 0.08358 0.37093
O O_33_1 0.51092 0.09860 0.50000
O O_33_2 0.54305 0.08610 0.36157
O O_36_1 0.48794 0.04982 0.37875
Si Si4 0.58474 0.22898 0.00000
O O_44_1 0.61299 0.22598 0.00000
O O_45_1 0.55626 0.19739 0.00000
Si Si5 0.55367 0.16611 0.00000
O O_55_1 0.58491 0.16982 0.00000
Si Si6 0.48613 0.03117 0.50000
O O_66_1 0.45752 0.00000 0.50000
O O_66_2 0.51389 0.02777 0.50000

_iza_sc_Energy_eV_TO2 = 0.076307

_iza_sc_FrameworkDensity = 3.911636

_iza_sc_TD10 = 234.333

loop_
_iza_sc_CoordinationSequence
1 4 7 9 10 13 18 26 36 49 59 64 67 78 92 101 
1 4 7 10 14 19 24 29 36 43 52 60 66 77 89 96 
1 4 7 10 14 20 26 29 33 43 52 58 68 79 87 94 
1 4 7 9 11 13 19 26 35 46 57 61 68 78 86 98 
1 4 7 10 13 17 21 28 36 45 52 61 68 76 88 97 
1 4 7 10 14 20 26 30 34 40 50 61 70 78 86 95

loop_
_iza_sc_VertexSymbols
3.6.4.4.4.20_{4}
3.4.4.12.4.20_{4}
3.4.4.12.4.20_{4}
3.4.4.20_{4}.4.20_{4}
3.4.4.20_{4}.4.20_{4}
3.4.4.12.4.12

#MMJT_TO_anneal_parms 49 54.411379451 10.768499928 0.612705649 0.279353327 0.141457429 0.527231400 0.113642752 0.128962552 0.512197664 0.083582201 0.370926245 0.584736771 0.228979264 0.553666791 0.166112354 0.486126042 0.031169053 0.621158042 0.287946757 0.279737466 0.210112535 0.302219663 0.201224943 0.585877742 0.246767604 0.125025275 0.510836409 0.098683554 0.110949719 0.137897503 0.507063403 0.098624970 0.249988917 0.536895633 0.147448645 0.121383523 0.510921986 0.098597411 0.086100577 0.361568612 0.487942909 0.049820601 0.378753579 0.225983045 0.556262691 0.197389038 0.169815768 0.457517970 0.027770221 0.076307301
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 46 2
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5