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139_5_8155037 Dupes Run TOTOPOL

Structure Data

Name

139_5_8155037

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

14.991

UC volume (Å³)

4802.779

avg. TD₁₀

760

Lattice Parameters

13.318

27.079

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446
VS T1	3.4.8.8.8.8
CS T2	1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427
VS T2	3.4.6_{2}.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
6.28	3.12	3.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_8155037_bgbmin.cif
# energy = 0.025406
#FD = 14.99 T-atoms/1000 Angstroms^3

_cell_length_a           13.3176
_cell_length_b           13.3176
_cell_length_c           27.0795
_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 0.33143 0.50000 0.00000
O O_11_1 0.40062 0.40062 0.00000
O O_12_1 0.26143 0.50000 0.04939
Si Si2 0.13948 0.50000 0.05529
O O_22_1 0.09595 0.50000 0.00000
O O_23_1 0.10046 0.39969 0.08360
Si Si3 0.00000 0.36065 0.11180
O O_34_1 0.00000 0.23887 0.11681
O O_35_1 0.00000 0.40328 0.16675
Si Si4 0.00000 0.16855 0.16668
O O_44_1 0.09933 0.09933 0.16665
O O_45_1 0.00000 0.23869 0.21661
Si Si5 0.00000 0.36046 0.22166
O O_55_1 0.10041 0.39959 0.25000

_iza_sc_Energy_eV_TO2 = 0.025406

_iza_sc_FrameworkDensity = 14.991383

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427

loop_
_iza_sc_VertexSymbols
3.4.8.8.8.8
3.4.6_{2}.8.6_{2}.8
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8
3.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 27 13.317581438 27.079465225 0.331425940 0.139478831 0.055285967 0.360651924 0.111804629 0.168548931 0.166681405 0.360457484 0.221663679 0.400619760 0.261434192 0.049394270 0.095951989 0.100456464 0.399692866 0.083597585 0.238867505 0.116812576 0.403282425 0.166751856 0.099325207 0.166647402 0.238685416 0.216610145 0.399589028 0.025406044
# Graph Descriptor
# 139
# 5
# 5 14 15 15 15 
# 9
# 0 5 0
# 0 0 1
# 1 13 1
# 1 0 2
# 2 0 3
# 2 0 4
# 3 4 3
# 3 0 4
# 4 18 4