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191_6_395409s Dupes Run TOTOPOL

Structure Data

Name

191_6_395409s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

6.093

UC volume (Å³)

17724.187

avg. TD₁₀

406

Lattice Parameters

56.742

6.357

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 24 36 46 53 66 81 96 109 121 134 145 160
VS T1	3.4.6_{2}.8.6_{2}.8
CS T2	1 4 9 15 20 26 34 44 55 65 80 100 120 138 154 170
VS T2	4.5.4.8.4.8
CS T3	1 4 8 17 30 41 51 62 75 89 101 108 115 129 145 159
VS T3	3.8_{3}.3.8_{3}.6_{2}.0
CS T4	1 4 8 12 18 26 31 37 51 67 81 96 114 137 161 177
VS T4	4.4.4.5.4.8
CS T5	1 4 9 15 24 29 38 50 58 67 84 104 122 134 146 162
VS T5	4.5.4.8.4.8
CS T6	1 4 9 18 28 41 55 70 83 91 98 106 116 127 142 163
VS T6	3.6.6_{2}.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
49.54	49.40	3.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_395409s_bgbmin.cif
# energy = 0.256488
#FD = 6.09 T-atoms/1000 Angstroms^3

_cell_length_a           56.7421
_cell_length_b           56.7421
_cell_length_c           6.3566
_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 0.56644 0.23542 0.23836
O O_11_1 0.55209 0.23722 0.00000
O O_11_2 0.55633 0.23673 0.50000
O O_14_1 0.59794 0.25981 0.21039
O O_15_1 0.56682 0.20702 0.21103
Si Si2 0.48659 0.02824 0.24214
O O_22_1 0.48718 0.02776 0.00000
O O_22_2 0.51417 0.02834 0.30639
O O_22_3 0.45908 0.00000 0.30351
O O_23_1 0.48699 0.05675 0.29280
Si Si3 0.51628 0.08531 0.27873
O O_33_1 0.52571 0.09694 0.50000
O O_33_2 0.54031 0.08062 0.19422
O O_36_1 0.51630 0.11124 0.18482
Si Si4 0.61198 0.27788 0.00000
O O_44_1 0.64430 0.28861 0.00000
O O_44_2 0.60718 0.30359 0.00000
Si Si5 0.56696 0.19075 0.00000
O O_55_1 0.59408 0.18816 0.00000
O O_56_1 0.54015 0.16042 0.00000
Si Si6 0.53605 0.12991 0.00000
O O_66_1 0.56531 0.13062 0.00000

_iza_sc_Energy_eV_TO2 = 0.256488

_iza_sc_FrameworkDensity = 6.093369

_iza_sc_avgTD10 = 404.889

loop_
_iza_sc_CoordinationSequence
1 4 8 17 30 41 51 62 75 89 101 108 115 129 145 159 
1 4 8 12 18 26 31 37 51 67 81 96 114 137 161 177 
1 4 9 15 20 26 34 44 55 65 80 100 120 138 154 170 
1 4 9 18 28 41 55 70 83 91 98 106 116 127 142 163 
1 4 8 16 24 36 46 53 66 81 96 109 121 134 145 160 
1 4 9 15 24 29 38 50 58 67 84 104 122 134 146 162

loop_
_iza_sc_VertexSymbols
3.8_{3}.3.8_{3}.6_{2}.0
4.4.4.5.4.8
4.5.4.8.4.8
3.6.6_{2}.8.6_{2}.8
3.4.6_{2}.8.6_{2}.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 49 56.742089790 6.356601773 0.566442310 0.235419426 0.238359353 0.486585878 0.028236992 0.242136982 0.516281371 0.085311037 0.278728183 0.611977872 0.277882866 0.566960257 0.190751994 0.536047890 0.129911933 0.552089505 0.237217004 0.556334092 0.236728518 0.597942874 0.259808462 0.210392142 0.566815255 0.207023490 0.211026114 0.487180587 0.027762627 0.028336471 0.306388537 0.459079791 0.303505110 0.486985086 0.056754831 0.292796039 0.525712421 0.096937113 0.080620531 0.194224836 0.516303701 0.111242060 0.184816100 0.288605727 0.303591784 0.188157877 0.540151763 0.160423405 0.130621091 0.256487814
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 3
# 0 0 4
# 1 33 1
# 1 46 1
# 1 49 1
# 1 0 2
# 2 34 2
# 2 46 2
# 2 0 5
# 3 21 3
# 3 23 3
# 4 21 4
# 4 0 5
# 5 21 5