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119_5_35851625 Dupes Run TOTOPOL

Structure Data

Name

119_5_35851625

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

33.333

UC volume (Å³)

2400.003

avg. TD₁₀

1310

Lattice Parameters

17.849

7.534

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 43 78 121 169 224 290 371 459 548 649 765 887
VS T1	4.8.6.6_{2}.6_{2}.8
CS T2	1 4 10 22 44 74 110 156 213 280 356 441 535 629 729 848
VS T2	4.4.6.6_{2}.6.8
CS T3	1 4 11 26 50 78 113 165 233 310 388 464 547 646 759 887
VS T3	4.6.6_{3}.8_{3}.10.10_{6}
CS T4	1 4 9 20 43 77 120 175 236 295 362 449 557 675 785 887
VS T4	4.6.4.8.4.10_{29}
CS T5	1 4 10 21 40 67 104 152 208 269 343 431 525 620 721 835
VS T5	4.6.4.6_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_35851625_bgbmin.cif
# energy = 0.885451
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           17.8485
_cell_length_b           17.8485
_cell_length_c           7.5337
_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 0.08375 0.08490 0.22338
O O_11_1 0.11336 0.00000 0.29074
O O_11_2 0.00000 0.06890 0.22684
O O_11_3 0.09427 0.09427 0.00000
O O_12_1 0.34123 0.42092 0.12668
Si Si2 0.26003 0.45306 0.02768
O O_23_1 0.42709 0.16876 -0.01647
O O_24_1 0.41275 0.27648 0.16284
O O_25_1 0.08079 0.27907 0.30107
Si Si3 0.40046 0.08250 0.04553
O O_33_1 0.42705 0.00000 -0.04876
O O_33_2 0.42323 0.07677 0.25000
O O_35_1 0.31119 0.08314 0.03172
Si Si4 0.32422 0.27939 0.19879
O O_44_1 0.28927 0.28927 0.00000
O O_44_2 0.30341 0.19659 0.25000
O O_45_1 0.16708 0.20461 0.12962
Si Si5 0.08295 0.24476 0.10971
O O_55_1 0.00000 0.20184 0.08125

_iza_sc_Energy_eV_TO2 = 0.885451

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1308.800

loop_
_iza_sc_CoordinationSequence
1 4 9 20 43 77 120 175 236 295 362 449 557 675 785 887 
1 4 11 22 43 78 121 169 224 290 371 459 548 649 765 887 
1 4 11 26 50 78 113 165 233 310 388 464 547 646 759 887 
1 4 10 21 40 67 104 152 208 269 343 431 525 620 721 835 
1 4 10 22 44 74 110 156 213 280 356 441 535 629 729 848

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.10_{29}
4.8.6.6_{2}.6_{2}.8
4.6.6_{3}.8_{3}.10.10_{6}
4.6.4.6_{3}.6.8
4.4.6.6_{2}.6.8

#MMJT_TO_anneal_parms 47 17.848476329 7.533711160 0.083748610 0.084898033 0.223384845 0.260032081 0.453064887 0.027675682 0.400462858 0.082495118 0.045529385 0.324222179 0.279388294 0.198788197 0.082954793 0.244761038 0.109706242 0.113357284 0.290744577 0.068895510 0.226835056 0.094269386 0.341233852 0.420918801 0.126679413 0.427089705 0.168763670 -0.016470222 0.412749277 0.276480295 0.162841662 0.080791599 0.279065890 0.301074259 0.427054314 -0.048757344 0.076772027 0.311188997 0.083136701 0.031722358 0.289269444 0.196586412 0.167084971 0.204607020 0.129622893 0.201838163 0.081247826 0.885451403
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 15 0
# 0 17 0
# 0 26 1
# 1 17 2
# 1 17 3
# 1 26 4
# 2 13 2
# 2 26 2
# 2 17 4
# 3 17 3
# 3 26 3
# 3 26 4
# 4 15 4