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119_5_52320332 Dupes Run TOTOPOL

Structure Data

Name

119_5_52320332

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

21.271

UC volume (Å³)

3760.919

avg. TD₁₀

782

Lattice Parameters

12.862

22.733

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452
VS T1	4.8.4.8.4_{2}.6
CS T2	1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448
VS T2	4_{2}.4_{2}.6.6.10_{8}.10_{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_52320332_bgbmin.cif
# energy = 0.534121
#FD = 21.27 T-atoms/1000 Angstroms^3

_cell_length_a           12.8623
_cell_length_b           12.8623
_cell_length_c           22.7330
_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 0.24631 0.11833 0.05097
O O_11_1 0.21111 0.00000 0.07399
O O_11_2 0.16600 0.16600 0.00000
O O_12_1 0.34933 0.10002 0.02204
O O_13_1 0.30322 0.20788 0.09736
Si Si2 0.38422 0.20949 0.00000
O O_22_1 0.50000 0.23932 0.01914
O O_22_2 0.30911 0.30911 0.00000
O O_23_1 0.37204 0.18642 -0.07198
Si Si3 0.23930 0.30116 0.12619
O O_34_1 0.18121 0.20345 0.15610
O O_35_1 0.29185 0.38057 0.17698
Si Si4 0.24544 0.11793 0.20282
O O_44_1 0.27941 0.00000 0.17953
O O_44_2 0.33082 0.16918 0.25000
O O_45_1 0.14878 0.10047 0.23831
Si Si5 0.11221 0.21544 0.24999
O O_55_1 0.00000 0.24371 0.22478
O O_55_2 0.18791 0.31209 0.25000

_iza_sc_Energy_eV_TO2 = 0.534121

_iza_sc_FrameworkDensity = 21.271319

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6

#MMJT_TO_anneal_parms 47 12.862316627 22.733021943 0.246306228 0.118328281 0.050968130 0.384217944 0.209487432 0.000000505 0.239300282 0.301157462 0.126185304 0.245440956 0.117925550 0.202819315 0.112205980 0.215444919 0.249993000 0.211114666 0.073988559 0.166004656 0.349325025 0.100017279 0.022042680 0.303217267 0.207877023 0.097357520 0.239317997 0.019137780 0.309114025 0.372035735 0.186418691 -0.071981908 0.181206470 0.203453041 0.156103213 0.291852358 0.380569242 0.176982534 0.279408280 0.179534107 0.169178364 0.148775692 0.100473081 0.238306493 0.243707336 0.224776056 0.312087501 0.534120938
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 16 1
# 1 17 1
# 1 17 2
# 2 0 3
# 2 26 4
# 3 13 3
# 3 26 3
# 3 0 4
# 4 15 4
# 4 26 4