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191_6_90787s Dupes Run TOTOPOL

Structure Data

Name

191_6_90787s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

5.277

UC volume (Å³)

20467.121

avg. TD₁₀

369

Lattice Parameters

54.510

7.954

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 21 26 33 45 54 66 81 89 97 113 125 134
VS T1	3.4.4.8.4.9
CS T2	1 4 9 14 24 33 38 47 56 66 78 93 106 114 124 143
VS T2	4.5.4.9.4.9
CS T3	1 4 9 15 23 33 42 51 61 69 77 87 100 120 143 163
VS T3	4.4.4.8.5.6
CS T4	1 4 9 14 18 26 36 46 60 70 76 89 102 110 124 139
VS T4	4.8.4.8.4.9
CS T5	1 4 7 12 22 31 35 44 57 65 80 95 100 112 128 135
VS T5	3.4.4.9.4.9
CS T6	1 4 9 16 24 32 41 49 56 66 78 89 103 119 131 148
VS T6	4.5.4.8.4.9

Topological Spheres data

D_i	D_f	D_sf
47.87	47.59	3.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_90787s_bgbmin.cif
# energy = 0.027305
#FD = 5.28 T-atoms/1000 Angstroms^3

_cell_length_a           54.5096
_cell_length_b           54.5096
_cell_length_c           7.9539
_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 0.60974 0.27695 0.20148
O O_11_1 0.60553 0.27472 0.00000
O O_11_2 0.64024 0.28048 0.24902
O O_11_3 0.60820 0.30410 0.27061
O O_12_1 0.58469 0.24837 0.28760
Si Si2 0.57868 0.21638 0.31579
O O_22_1 0.56437 0.20507 0.50000
O O_22_2 0.60833 0.21666 0.30818
O O_24_1 0.55822 0.19597 0.16703
Si Si3 0.50267 0.06412 0.17352
O O_33_1 0.48621 0.04913 0.00000
O O_33_2 0.53081 0.06161 0.18518
O O_35_1 0.51209 0.09785 0.16461
O O_36_1 0.48306 0.04852 0.33525
Si Si4 0.55991 0.17972 0.00000
O O_44_1 0.58938 0.17877 0.00000
O O_45_1 0.53237 0.14768 0.00000
Si Si5 0.52895 0.11638 0.00000
O O_55_1 0.56005 0.12010 0.00000
Si Si6 0.48674 0.03306 0.50000
O O_66_1 0.46228 0.00000 0.50000
O O_66_2 0.51781 0.03563 0.50000

_iza_sc_Energy_eV_TO2 = 0.027305

_iza_sc_FrameworkDensity = 5.276777

_iza_sc_avgTD10 = 367.778

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 33 42 51 61 69 77 87 100 120 143 163 
1 4 9 16 24 32 41 49 56 66 78 89 103 119 131 148 
1 4 7 12 21 26 33 45 54 66 81 89 97 113 125 134 
1 4 9 14 24 33 38 47 56 66 78 93 106 114 124 143 
1 4 7 12 22 31 35 44 57 65 80 95 100 112 128 135 
1 4 9 14 18 26 36 46 60 70 76 89 102 110 124 139

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.6
4.5.4.8.4.9
3.4.4.8.4.9
4.5.4.9.4.9
3.4.4.9.4.9
4.8.4.8.4.9

#MMJT_TO_anneal_parms 49 54.509613989 7.953864153 0.609742836 0.276945498 0.201484110 0.578679358 0.216376708 0.315789320 0.502673495 0.064124505 0.173524349 0.559909529 0.179724415 0.528945999 0.116382684 0.486739879 0.033056372 0.605530510 0.274719718 0.280480051 0.249021315 0.304102378 0.270614458 0.584691319 0.248372347 0.287600878 0.564367455 0.205073431 0.216659050 0.308177563 0.558221580 0.195974170 0.167032727 0.486208870 0.049132910 0.061614625 0.185180061 0.512093793 0.097851300 0.164609772 0.483061641 0.048516827 0.335254945 0.178766836 0.532373100 0.147684387 0.120099385 0.462275386 0.035628748 0.027305411
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 33 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5