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139_5_8140559 Dupes Run TOTOPOL

Structure Data

Name

139_5_8140559

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

19.692

UC volume (Å³)

3250.013

avg. TD₁₀

892

Lattice Parameters

15.364

13.768

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 54 83 125 160 190 250 326 366 405 507 614
VS T1	4.8.4.8.4.9_{2}
CS T2	1 4 12 17 34 50 80 118 145 182 231 274 356 450 508 515
VS T2	6.6.6.6.6.6
CS T3	1 4 10 22 37 59 82 117 161 199 241 293 366 451 506 566
VS T3	4_{2}.6_{3}.6_{2}.8.6_{2}.8
CS T4	1 4 9 18 40 76 98 112 155 228 286 306 355 450 540 608
VS T4	4.4_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T5	1 4 6 15 22 36 60 98 132 159 207 251 298 381 484 542
VS T5	3.6_{3}.3.8.3.8

Topological Spheres data

D_i	D_f	D_sf
7.44	0.91	0.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_8140559_bgbmin.cif
# energy = 0.411141
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           15.3641
_cell_length_b           15.3641
_cell_length_c           13.7680
_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 0.13907 0.50000 0.00000
O O_13_1 0.08473 0.41272 0.00000
O O_14_1 0.18414 0.50000 0.10673
Si Si2 0.10291 0.10291 0.00000
O O_22_1 0.00000 0.11182 0.00000
O O_25_1 0.13944 0.13944 0.10744
Si Si3 0.10233 0.31602 0.00000
O O_33_1 0.00000 0.27719 0.00000
O O_35_1 0.16702 0.29715 0.09069
Si Si4 0.09507 0.50000 0.18520
O O_44_1 0.00000 0.50000 0.13249
O O_44_2 0.08894 0.41106 0.25000
Si Si5 0.21466 0.21466 0.14021
O O_55_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.411141

_iza_sc_FrameworkDensity = 19.692331

_iza_sc_avgTD10 = 890.625

loop_
_iza_sc_CoordinationSequence
1 4 12 17 34 50 80 118 145 182 231 274 356 450 508 515 
1 4 9 18 40 76 98 112 155 228 286 306 355 450 540 608 
1 4 10 22 37 59 82 117 161 199 241 293 366 451 506 566 
1 4 6 15 22 36 60 98 132 159 207 251 298 381 484 542 
1 4 10 21 41 54 83 125 160 190 250 326 366 405 507 614

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
4.4_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4_{2}.6_{3}.6_{2}.8.6_{2}.8
3.6_{3}.3.8.3.8
4.8.4.8.4.9_{2}

#MMJT_TO_anneal_parms 23 15.364053769 13.768010944 0.139065146 0.102914548 0.102330341 0.316024370 0.095071801 0.185199874 0.214658788 0.140214642 0.084729470 0.412720570 0.184141642 0.106728358 0.111815283 0.139435183 0.107440821 0.277194372 0.167021178 0.297154167 0.090690784 0.132491029 0.411062019 0.411141267
# Graph Descriptor
# 139
# 5
# 5 6 12 14 16 
# 9
# 0 0 2
# 0 0 3
# 1 4 1
# 1 0 4
# 2 8 2
# 2 0 4
# 3 2 3
# 3 18 3
# 4 22 4