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139_5_2626813 Dupes Run TOTOPOL

Structure Data

Name

139_5_2626813

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

15.765

UC volume (Å³)

10148.947

avg. TD₁₀

707

Lattice Parameters

25.992

15.022

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 48 64 84 119 156 186 213 252 310 366 410
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 46 65 87 117 147 179 221 262 302 350 407
VS T2	3.4.6.8.6.8
CS T3	1 4 9 16 27 43 63 87 115 150 191 231 267 302 345 399
VS T3	4.4.4.8.6.8
CS T4	1 4 8 16 28 44 62 84 118 152 183 216 256 311 359 400
VS T4	3.4.4.8.6.8
CS T5	1 4 9 18 29 44 67 91 119 144 181 223 262 304 356 413
VS T5	3.8.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
7.94	7.13	3.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_2626813_bgbmin.cif
# energy = 0.084089
#FD = 15.77 T-atoms/1000 Angstroms^3

_cell_length_a           25.9925
_cell_length_b           25.9925
_cell_length_c           15.0219
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20861 0.37922 0.25000
O O_11_1 0.16786 0.33214 0.25000
O O_12_1 0.18523 0.42277 0.18075
O O_13_1 0.26414 0.35564 0.22240
O O_14_1 0.21825 0.40485 0.34893
Si Si2 0.21330 0.44179 0.09107
O O_22_1 0.17865 0.43799 0.00000
O O_22_2 0.23464 0.50000 0.10395
O O_23_1 0.25974 0.40325 0.08169
Si Si3 0.29725 0.37252 0.13927
O O_33_1 0.32283 0.32283 0.09066
O O_35_1 0.33974 0.41275 0.16399
Si Si4 0.05989 0.23529 0.10696
O O_44_1 0.07440 0.22609 0.00000
O O_44_2 0.00000 0.25290 0.11218
O O_45_1 0.31739 0.43373 0.33252
Si Si5 0.35909 0.44008 0.25000
O O_55_1 0.36924 0.50000 0.22886
O O_55_2 0.41298 0.41298 0.27906

_iza_sc_Energy_eV_TO2 = 0.084089

_iza_sc_FrameworkDensity = 15.765210

_iza_sc_avgTD10 = 706.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 29 44 67 91 119 144 181 223 262 304 356 413 
1 4 9 17 29 46 65 87 117 147 179 221 262 302 350 407 
1 4 8 16 28 44 62 84 118 152 183 216 256 311 359 400 
1 4 9 17 30 48 64 84 119 156 186 213 252 310 366 410 
1 4 9 16 27 43 63 87 115 150 191 231 267 302 345 399

loop_
_iza_sc_VertexSymbols
3.8.4.8.6.8
3.4.6.8.6.8
3.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 50 25.992490498 15.021885051 0.208612684 0.379215838 0.249997936 0.213296755 0.441789155 0.091074808 0.297250257 0.372524226 0.139269171 0.059889571 0.235292447 0.106957950 0.359093324 0.440084394 0.249998915 0.332142110 0.185231129 0.422772587 0.180752198 0.264143836 0.355641649 0.222404608 0.218249479 0.404853508 0.348934063 0.178653783 0.437990333 0.234636093 0.103945406 0.259737141 0.403247466 0.081685417 0.322834511 0.090664044 0.339742637 0.412753687 0.163989797 0.074404339 0.226092537 0.252895248 0.112183134 0.317385103 0.433730368 0.332524837 0.369244451 0.228857843 0.412984212 0.279062877 0.084089148
# Graph Descriptor
# 139
# 5
# 0 0 0 0 0 
# 14
# 0 22 0
# 0 0 1
# 0 0 2
# 0 22 3
# 1 27 1
# 1 39 1
# 1 0 2
# 2 44 2
# 2 0 4
# 3 27 3
# 3 40 3
# 3 22 4
# 4 39 4
# 4 44 4