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119_5_72861316 Dupes Run TOTOPOL

Structure Data

Name

119_5_72861316

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

22.223

UC volume (Å³)

3239.828

avg. TD₁₀

927

Lattice Parameters

16.737

11.566

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 48 83 127 168 198 230 286 372 462 523 568
VS T1	4.6.4.6_{2}.6.8_{3}
CS T2	1 4 9 18 36 58 76 100 138 198 275 330 350 378 463 598
VS T2	4.4.4.5.0.0
CS T3	1 4 11 23 38 56 84 121 160 197 238 294 362 438 507 573
VS T3	4.8_{4}.5.8_{3}.8.8_{2}
CS T4	1 4 9 19 36 58 86 118 154 202 256 306 361 434 521 603
VS T4	4.4.4.6_{2}.6_{3}.8_{2}
CS T5	1 4 10 20 36 56 81 110 150 200 253 307 357 415 499 593
VS T5	4.4.5.6_{3}.6_{2}.0

Topological Spheres data

D_i	D_f	D_sf
8.04	0.98	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_72861316_bgbmin.cif
# energy = 0.296367
#FD = 22.22 T-atoms/1000 Angstroms^3

_cell_length_a           16.7369
_cell_length_b           16.7369
_cell_length_c           11.5657
_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 0.08810 0.08214 0.14498
O O_11_1 0.13888 0.00000 0.10928
O O_11_2 0.00000 0.07761 0.09228
O O_12_1 0.12285 0.17420 0.12108
O O_13_1 0.07737 0.07765 0.27991
Si Si2 0.21217 0.20800 0.13540
O O_22_1 0.23661 0.23661 0.00000
O O_22_2 0.22850 0.27150 0.25000
O O_24_1 0.37716 0.25066 0.32648
Si Si3 0.36839 0.41860 0.11043
O O_33_1 0.30875 0.50000 0.11327
O O_33_2 0.42405 0.42405 0.00000
O O_34_1 0.34315 0.32222 0.11945
Si Si4 0.40623 0.25535 0.19209
O O_44_1 0.50000 0.28196 0.18292
O O_45_1 0.40343 0.16026 0.15310
Si Si5 0.41137 0.08863 0.25000
O O_55_1 0.40439 0.00000 0.19057

_iza_sc_Energy_eV_TO2 = 0.296367

_iza_sc_FrameworkDensity = 22.223242

_iza_sc_avgTD10 = 926.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 58 86 118 154 202 256 306 361 434 521 603 
1 4 11 23 38 56 84 121 160 197 238 294 362 438 507 573 
1 4 10 18 28 48 83 127 168 198 230 286 372 462 523 568 
1 4 10 20 36 56 81 110 150 200 253 307 357 415 499 593 
1 4 9 18 36 58 76 100 138 198 275 330 350 378 463 598

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6_{3}.8_{2}
4.8_{4}.5.8_{3}.8.8_{2}
4.6.4.6_{2}.6.8_{3}
4.4.5.6_{3}.6_{2}.0
4.4.4.5.0.0

#MMJT_TO_anneal_parms 43 16.736931635 11.565739110 0.088095752 0.082139007 0.144976705 0.212166601 0.208004235 0.135402905 0.368385622 0.418602996 0.110429765 0.406232836 0.255348481 0.192086711 0.088625902 0.138875860 0.109283897 0.077614462 0.092278290 0.122851325 0.174204690 0.121083233 0.077371538 0.077649541 0.279913627 0.236610776 0.271499748 0.377158051 0.250664109 0.326481328 0.308745101 0.113268820 0.424046307 0.343149991 0.322220648 0.119447730 0.281957033 0.182919562 0.403429595 0.160264480 0.153098073 0.404386830 0.190566191 0.296367130
# Graph Descriptor
# 119
# 5
# 0 0 0 0 14 
# 13
# 0 13 0
# 0 15 0
# 0 0 1
# 0 26 2
# 1 17 1
# 1 26 1
# 1 26 3
# 2 14 2
# 2 17 2
# 2 0 3
# 3 16 3
# 3 0 4
# 4 7 4