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119_5_70487619 Dupes Run TOTOPOL

Structure Data

Name

119_5_70487619

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.412

UC volume (Å³)

3075.355

avg. TD₁₀

1108

Lattice Parameters

16.485

11.316

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 65 97 138 190 251 310 375 457 533 602 696
VS T1	4.6.4.7_{2}.7.8
CS T2	1 4 9 20 38 66 104 145 194 244 301 379 451 525 617 704
VS T2	4.4.4.7.8_{2}.12_{2}
CS T3	1 4 11 25 40 64 96 133 186 241 297 369 439 518 614 694
VS T3	4.7_{3}.6.7_{2}.8.12
CS T4	1 4 8 15 33 63 97 133 173 223 287 358 438 531 622 699
VS T4	4.4.4.6.4.8_{2}
CS T5	1 4 9 18 36 68 114 162 204 255 312 364 434 529 636 746
VS T5	4.4.4.7.12_{2}.12_{2}

Topological Spheres data

D_i	D_f	D_sf
6.44	1.08	0.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_70487619_bgbmin.cif
# energy = 0.290981
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           16.4851
_cell_length_b           16.4851
_cell_length_c           11.3165
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08265 0.08587 0.13657
O O_11_1 0.07879 0.00000 0.20234
O O_11_2 0.00000 0.13767 0.16052
O O_11_3 0.07714 0.07714 0.00000
O O_12_1 0.17254 0.12193 0.15737
Si Si2 0.19866 0.21246 0.14641
O O_22_1 0.22391 0.22391 0.00000
O O_22_2 0.26632 0.23368 0.25000
O O_23_1 0.24767 0.38323 0.29359
Si Si3 0.28604 0.40365 0.15838
O O_33_1 0.31388 0.50000 0.13630
O O_34_1 0.35480 0.33155 0.11793
O O_34_2 0.39145 0.21916 -0.05745
Si Si4 0.40667 0.24553 0.07952
O O_44_1 0.50000 0.26873 0.09599
O O_45_1 0.39200 0.16228 0.15256
Si Si5 0.40785 0.09215 0.25000
O O_55_1 0.39769 0.00000 0.19603

_iza_sc_Energy_eV_TO2 = 0.290981

_iza_sc_FrameworkDensity = 23.411790

_iza_sc_avgTD10 = 1106.778

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 63 97 133 173 223 287 358 438 531 622 699 
1 4 11 25 40 64 96 133 186 241 297 369 439 518 614 694 
1 4 10 22 40 65 97 138 190 251 310 375 457 533 602 696 
1 4 9 20 38 66 104 145 194 244 301 379 451 525 617 704 
1 4 9 18 36 68 114 162 204 255 312 364 434 529 636 746

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8_{2}
4.7_{3}.6.7_{2}.8.12
4.6.4.7_{2}.7.8
4.4.4.7.8_{2}.12_{2}
4.4.4.7.12_{2}.12_{2}

#MMJT_TO_anneal_parms 43 16.485113719 11.316548089 0.082645158 0.085871719 0.136570452 0.198659509 0.212461130 0.146414746 0.286036032 0.403649556 0.158375828 0.406674752 0.245526938 0.079519120 0.092146673 0.078785101 0.202342953 0.137667582 0.160515785 0.077143812 0.172542165 0.121932774 0.157371601 0.223907774 0.233677049 0.247671484 0.383231276 0.293586076 0.313881868 0.136300708 0.354801948 0.331554903 0.117929311 0.391451338 0.219155701 -0.057446784 0.268728368 0.095990209 0.391996593 0.162280465 0.152564632 0.397688536 0.196027229 0.290981440
# Graph Descriptor
# 119
# 5
# 0 0 0 0 14 
# 13
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 17 1
# 1 26 1
# 1 26 2
# 2 14 2
# 2 0 3
# 2 17 3
# 3 16 3
# 3 0 4
# 4 7 4