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119_4_526531 Dupes Run TOTOPOL

Structure Data

Name

119_4_526531

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

22.009

UC volume (Å³)

2907.905

avg. TD₁₀

795

Lattice Parameters

12.983

17.251

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456
VS T1	4.6.4.8_{3}.6.8
CS T2	1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448
VS T2	4.4.4.6.8.8

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_526531_bgbmin.cif
# energy = 0.423786
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           12.9832
_cell_length_b           12.9832
_cell_length_c           17.2511
_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 0.21809 0.10988 0.04258
O O_11_1 0.26328 0.00000 0.05979
O O_11_2 0.10752 0.10752 0.00000
O O_12_1 0.19675 0.15863 0.12380
O O_13_1 0.30360 0.16684 -0.01142
Si Si2 0.12173 0.22472 0.17511
O O_22_1 0.00000 0.21940 0.14767
O O_24_1 0.17049 0.34247 0.16444
O O_24_2 0.13481 0.17087 0.26039
Si Si3 0.25651 0.38815 0.00000
O O_33_1 0.20784 0.50000 -0.00105
O O_33_2 0.37836 0.37836 0.00000
O O_34_1 0.35954 0.28655 0.09329
Si Si4 0.29428 0.37412 0.15015
O O_44_1 0.30838 0.50000 0.12822

_iza_sc_Energy_eV_TO2 = 0.423786

_iza_sc_FrameworkDensity = 22.009087

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.4.4.6.8.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 39 12.983169910 17.251086857 0.218090884 0.109883741 0.042582453 0.121730834 0.224716170 0.175113421 0.256511235 0.388151700 0.000004959 0.294281053 0.374122278 0.150153471 0.263283057 0.059792407 0.107523999 0.196751676 0.158625159 0.123800662 0.303603529 0.166836468 -0.011417218 0.219404945 0.147668284 0.170489384 0.342467118 0.164436754 0.134811597 0.170865123 0.260391788 0.207844507 -0.001051193 0.378363065 0.359538640 0.286551906 0.093292409 0.308380606 0.128217955 0.423786276
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 15 1
# 1 0 3
# 1 26 3
# 2 14 2
# 2 17 2
# 2 17 3
# 3 14 3