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119_4_538842 Dupes Run TOTOPOL

Structure Data

Name

119_4_538842

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

25.958

UC volume (Å³)

2465.483

avg. TD₁₀

1094

Lattice Parameters

12.617

15.488

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648
VS T1	4.6.6.6_{2}.6_{3}.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_4_538842_bgbmin.cif
# energy = 0.724129
#FD = 25.96 T-atoms/1000 Angstroms^3

_cell_length_a           12.6170
_cell_length_b           12.6170
_cell_length_c           15.4878
_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 0.24903 0.12746 0.07940
O O_11_1 0.27272 0.00000 0.05031
O O_11_2 0.21287 0.21287 0.00000
O O_12_1 0.12846 0.13020 0.10652
O O_13_1 0.32832 0.16784 0.33717
Si Si2 0.11684 0.24598 0.14789
O O_22_1 0.00000 0.28931 0.15057
O O_23_1 0.14932 0.20924 0.23380
O O_24_1 0.19407 0.34361 0.11689
Si Si3 0.24912 0.12863 0.25000
O O_33_1 0.24611 0.00000 0.22132
O O_34_1 0.17625 0.10387 0.33246
Si Si4 0.31661 0.37718 0.09831
O O_44_1 0.32404 0.50000 0.11646
O O_44_2 0.35577 0.35577 0.00000

_iza_sc_Energy_eV_TO2 = 0.724129

_iza_sc_FrameworkDensity = 25.958333

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 39 12.617019177 15.487796939 0.249027357 0.127459536 0.079400913 0.116836968 0.245979955 0.147890538 0.249123886 0.128630267 0.249998795 0.316606921 0.377179225 0.098305312 0.272720464 0.050308944 0.212865021 0.128460229 0.130202753 0.106522457 0.328320577 0.167841798 0.337171154 0.289312019 0.150574967 0.149319640 0.209239379 0.233799426 0.194066323 0.343612810 0.116885325 0.246107565 0.221315931 0.176250765 0.103867313 0.332462820 0.324041946 0.116458926 0.355765760 0.724129275
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 26 2
# 1 15 1
# 1 0 2
# 1 0 3
# 2 13 2
# 2 26 3
# 3 14 3
# 3 17 3