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119_5_31560149 Dupes Run TOTOPOL

Structure Data

Name

119_5_31560149

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

26.009

UC volume (Å³)

3075.897

avg. TD₁₀

994

Lattice Parameters

13.504

16.868

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 63 91 125 166 211 263 322 389 467 541 618
VS T1	4.5.4.6.6.8
CS T2	1 4 10 22 38 55 82 123 166 205 247 305 383 463 533 604
VS T2	4.5.4.6.6.0
CS T3	1 4 9 21 44 72 99 127 170 233 294 343 396 470 567 659
VS T3	4.6.4.7_{2}.4.8
CS T4	1 4 10 18 32 57 85 115 151 197 251 303 360 436 529 613
VS T4	4.5.4.5.6.7
CS T5	1 4 12 25 39 60 94 132 169 213 270 340 410 470 537 623
VS T5	5.8_{3}.6.8_{3}.7.8_{4}

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_31560149_bgbmin.cif
# energy = 0.469003
#FD = 26.01 T-atoms/1000 Angstroms^3

_cell_length_a           13.5037
_cell_length_b           13.5037
_cell_length_c           16.8681
_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 0.11542 0.11923 0.07974
O O_11_1 0.12028 0.00000 0.07817
O O_11_2 0.00000 0.15543 0.08189
O O_11_3 0.16190 0.16190 0.00000
O O_12_1 0.18620 0.16085 0.14895
Si Si2 0.30078 0.19765 0.17236
O O_22_1 0.35368 0.14632 0.25000
O O_23_1 0.36480 0.17729 0.09142
O O_24_1 0.18918 0.19893 0.29501
Si Si3 0.38326 0.11243 0.00844
O O_33_1 0.33320 0.00000 0.00991
O O_33_2 0.50000 0.09590 0.00617
O O_35_1 0.35679 0.17880 -0.07282
Si Si4 0.11309 0.12144 0.24997
O O_44_1 0.13933 0.00000 0.23992
O O_44_2 0.00000 0.15568 0.22862
O O_45_1 0.09881 0.12809 0.34707
Si Si5 0.29562 0.39456 0.07390
O O_55_1 0.28887 0.50000 0.03897
O O_55_2 0.34336 0.34336 0.00000

_iza_sc_Energy_eV_TO2 = 0.469003

_iza_sc_FrameworkDensity = 26.008759

_iza_sc_avgTD10 = 992.600

loop_
_iza_sc_CoordinationSequence
1 4 9 21 44 72 99 127 170 233 294 343 396 470 567 659 
1 4 12 25 39 60 94 132 169 213 270 340 410 470 537 623 
1 4 10 22 38 55 82 123 166 205 247 305 383 463 533 604 
1 4 10 22 40 63 91 125 166 211 263 322 389 467 541 618 
1 4 10 18 32 57 85 115 151 197 251 303 360 436 529 613

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8
5.8_{3}.6.8_{3}.7.8_{4}
4.5.4.6.6.0
4.5.4.6.6.8
4.5.4.5.6.7

#MMJT_TO_anneal_parms 49 13.503668996 16.868124426 0.115424915 0.119225206 0.079737212 0.300777941 0.197650709 0.172358148 0.383261552 0.112433559 0.008441956 0.113092978 0.121437389 0.249970945 0.295619598 0.394564311 0.073898184 0.120281971 0.078165542 0.155430254 0.081894329 0.161900845 0.186196293 0.160846298 0.148950502 0.146315061 0.364803756 0.177290566 0.091418971 0.189184748 0.198926785 0.295007902 0.333198159 0.009914853 0.095903793 0.006167947 0.356790798 0.178802152 -0.072821378 0.139328816 0.239924636 0.155675283 0.228623230 0.098806700 0.128091692 0.347067526 0.288866159 0.038973743 0.343362704 0.469002854
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 15
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 26 3
# 2 13 2
# 2 16 2
# 2 17 4
# 3 13 3
# 3 15 3
# 3 26 4
# 4 14 4
# 4 17 4