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119_4_724903 Dupes Run TOTOPOL

Structure Data

Name

119_4_724903

Type Code

BCT

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

23.079

UC volume (Å³)

2426.517

avg. TD₁₀

960

Lattice Parameters

8.802

31.319

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552
VS T1	4.6_{2}.6.6.6.6

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_724903_bgbmin.cif
# energy = 0.501615
#FD = 23.08 T-atoms/1000 Angstroms^3

_cell_length_a           8.8021
_cell_length_b           8.8021
_cell_length_c           31.3192
_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 0.35361 0.17246 0.00000
O O_11_1 0.36768 0.00000 -0.00215
O O_11_2 0.50000 0.27975 0.01351
O O_11_3 0.18215 0.18215 0.00000
O O_12_1 0.31904 0.23253 -0.05025
Si Si2 0.31145 0.18378 0.08302
O O_22_1 0.26885 0.00000 0.07352
O O_22_2 0.50000 0.19868 0.08943
O O_23_1 0.23813 0.21715 0.12951
Si Si3 0.17803 0.32226 0.16833
O O_33_1 0.19591 0.50000 0.15559
O O_33_2 0.00000 0.28595 0.17779
O O_34_1 0.27981 0.28621 0.21017
Si Si4 0.32303 0.17697 0.25000
O O_44_1 0.29646 0.00000 0.23702

_iza_sc_Energy_eV_TO2 = 0.501615

_iza_sc_FrameworkDensity = 23.078539

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 36 8.802064305 31.319199035 0.353605976 0.172457703 0.000000431 0.311451696 0.183781134 0.083015628 0.178029074 0.322258997 0.168326884 0.176973472 0.367678628 -0.002150746 0.279752480 0.013512588 0.182151841 0.319040898 0.232532140 -0.050251190 0.268850062 0.073518040 0.198675157 0.089426577 0.238125818 0.217148597 0.129511971 0.195912645 0.155590726 0.285945259 0.177793450 0.279808941 0.286214470 0.210165566 0.296455038 0.237023892 0.501614637
# Graph Descriptor
# 119
# 4
# 0 0 0 14 
# 11
# 0 13 0
# 0 16 0
# 0 17 0
# 0 17 1
# 1 13 1
# 1 16 1
# 1 0 2
# 2 14 2
# 2 15 2
# 2 0 3
# 3 7 3