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191_6_372460s Dupes Run TOTOPOL

Structure Data

Name

191_6_372460s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

6.429

UC volume (Å³)

16798.879

avg. TD₁₀

412

Lattice Parameters

55.282

6.347

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 35 42 55 74 90 101 115 135 154 167
VS T1	4.4.4.6.4.8
CS T2	1 4 7 12 21 31 44 57 69 84 95 101 112 131 151 164
VS T2	3.6.4.4.4.12
CS T3	1 4 8 12 19 32 49 66 77 86 95 108 121 131 145 168
VS T3	3.6.4.12.4.12
CS T4	1 4 9 17 23 28 42 55 66 75 87 106 126 136 146 164
VS T4	3.4.6.8.6.8
CS T5	1 4 9 17 27 37 47 57 68 81 93 103 116 135 153 165
VS T5	3.8_{2}.4.8_{3}.6.0
CS T6	1 4 9 15 21 27 36 48 59 69 84 106 122 136 148 164
VS T6	4.6.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
47.35	47.16	3.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_372460s_bgbmin.cif
# energy = 0.254665
#FD = 6.43 T-atoms/1000 Angstroms^3

_cell_length_a           55.2820
_cell_length_b           55.2820
_cell_length_c           6.3472
_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 0.52758 0.17727 0.25197
O O_11_1 0.51404 0.17717 0.00000
O O_11_2 0.51125 0.16988 0.50000
O O_12_1 0.55440 0.20810 0.29806
O O_14_1 0.53969 0.15601 0.21242
Si Si2 0.58605 0.22443 0.22188
O O_22_1 0.58142 0.21163 0.00000
O O_22_2 0.60772 0.21545 0.31027
O O_25_1 0.59941 0.25819 0.20673
Si Si3 0.48622 0.02861 0.25834
O O_33_1 0.48616 0.02951 0.50000
O O_33_2 0.51367 0.02734 0.19761
O O_33_3 0.45746 0.00000 0.19690
O O_36_1 0.48950 0.05836 0.19244
Si Si4 0.54059 0.13979 0.00000
O O_44_1 0.56897 0.13794 0.00000
O O_46_1 0.51342 0.10836 0.00000
Si Si5 0.61224 0.27790 0.00000
O O_55_1 0.64603 0.29206 0.00000
O O_55_2 0.60339 0.30170 0.00000
Si Si6 0.50893 0.07698 0.00000
O O_66_1 0.53913 0.07825 0.00000

_iza_sc_Energy_eV_TO2 = 0.254665

_iza_sc_FrameworkDensity = 6.429034

_iza_sc_avgTD10 = 411.222

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 37 47 57 68 81 93 103 116 135 153 165 
1 4 7 12 21 31 44 57 69 84 95 101 112 131 151 164 
1 4 8 13 20 28 35 42 55 74 90 101 115 135 154 167 
1 4 9 17 23 28 42 55 66 75 87 106 126 136 146 164 
1 4 8 12 19 32 49 66 77 86 95 108 121 131 145 168 
1 4 9 15 21 27 36 48 59 69 84 106 122 136 148 164

loop_
_iza_sc_VertexSymbols
3.8_{2}.4.8_{3}.6.0
3.6.4.4.4.12
4.4.4.6.4.8
3.4.6.8.6.8
3.6.4.12.4.12
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 55.282038245 6.347157781 0.527575674 0.177271171 0.251972352 0.586049966 0.224425494 0.221877519 0.486218854 0.028613887 0.258336399 0.540592931 0.139794407 0.612238748 0.277901945 0.508933933 0.076976113 0.514040989 0.177170642 0.511253219 0.169878380 0.554396650 0.208096730 0.298057168 0.539693191 0.156012075 0.212417237 0.581416194 0.211631990 0.215449095 0.310273409 0.599408378 0.258193531 0.206728517 0.486164131 0.029511478 0.027343761 0.197605017 0.457458579 0.196899694 0.489501055 0.058364520 0.192444630 0.137944609 0.513424712 0.108362468 0.292064350 0.301695295 0.078253954 0.254664582
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 4
# 2 34 2
# 2 46 2
# 2 49 2
# 2 0 5
# 3 21 3
# 3 0 5
# 4 21 4
# 4 23 4
# 5 21 5