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119_5_70534631 Dupes Run TOTOPOL

Structure Data

Name

119_5_70534631

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

20.337

UC volume (Å³)

3540.254

avg. TD₁₀

792

Lattice Parameters

13.681

18.916

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 51 71 97 135 174 202 242 301 357 407 467
VS T1	3.6.6.6.10.12_{2}
CS T2	1 4 11 24 38 50 68 100 139 174 210 252 299 354 420 488
VS T2	4.10_{4}.6.6.6.6
CS T3	1 4 8 15 27 45 72 104 133 162 199 243 291 343 399 460
VS T3	3.4.4.6.6.10
CS T4	1 4 9 18 34 55 76 97 123 162 216 269 309 350 405 467
VS T4	4.6.4.6.4.10_{2}
CS T5	1 4 9 17 27 47 78 110 135 159 199 254 305 348 398 459
VS T5	3.6.4.6.6.10

Topological Spheres data

D_i	D_f	D_sf
6.72	1.02	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_70534631_bgbmin.cif
# energy = 0.151552
#FD = 20.34 T-atoms/1000 Angstroms^3

_cell_length_a           13.6807
_cell_length_b           13.6807
_cell_length_c           18.9155
_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 0.11783 0.11227 0.08094
O O_11_1 0.15643 0.00000 0.09442
O O_11_2 0.00000 0.11160 0.08698
O O_11_3 0.14665 0.14665 0.00000
O O_12_1 0.16085 0.18998 0.14359
Si Si2 0.26902 0.24314 0.15331
O O_23_1 0.29096 0.32624 0.21602
O O_24_1 0.28564 0.29641 0.07722
O O_25_1 0.34555 0.15960 0.17557
Si Si3 0.39494 0.39258 0.21423
O O_33_1 0.37816 0.50000 0.24968
O O_33_2 0.50000 0.34407 0.24226
O O_34_1 0.40769 0.40693 0.13324
Si Si4 0.33691 0.40210 0.06967
O O_44_1 0.26681 0.50000 0.07077
O O_44_2 0.40235 0.40235 0.00000
Si Si5 0.38586 0.11414 0.25000
O O_55_1 0.36629 0.00000 0.24709

_iza_sc_Energy_eV_TO2 = 0.151552

_iza_sc_FrameworkDensity = 20.337480

_iza_sc_avgTD10 = 790.556

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 55 76 97 123 162 216 269 309 350 405 467 
1 4 10 19 33 51 71 97 135 174 202 242 301 357 407 467 
1 4 8 15 27 45 72 104 133 162 199 243 291 343 399 460 
1 4 9 17 27 47 78 110 135 159 199 254 305 348 398 459 
1 4 11 24 38 50 68 100 139 174 210 252 299 354 420 488

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.10_{2}
3.6.6.6.10.12_{2}
3.4.4.6.6.10
3.6.4.6.6.10
4.10_{4}.6.6.6.6

#MMJT_TO_anneal_parms 44 13.680699697 18.915540117 0.117834807 0.112266418 0.080937494 0.269016796 0.243138707 0.153311886 0.394941853 0.392581847 0.214228377 0.336913661 0.402095423 0.069666884 0.114144297 0.156426903 0.094415332 0.111603701 0.086979359 0.146645945 0.160848406 0.189977662 0.143589009 0.290955441 0.326236962 0.216016887 0.285644737 0.296412455 0.077223371 0.345550147 0.159599819 0.175570844 0.378155395 0.249682141 0.344073348 0.242264514 0.407688923 0.406926897 0.133235052 0.266813199 0.070773107 0.402348723 0.366291082 0.247086144 0.151551706
# Graph Descriptor
# 119
# 5
# 0 0 0 0 14 
# 13
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 14 2
# 2 16 2
# 2 0 3
# 3 14 3
# 3 17 3
# 4 7 4