Viewer

119_4_515687 Dupes Run TOTOPOL

Structure Data

Name

119_4_515687

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

24.848

UC volume (Å³)

2575.711

avg. TD₁₀

1094

Lattice Parameters

12.597

16.231

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_515687_bgbmin.cif
# energy = 0.496945
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           12.5971
_cell_length_b           12.5971
_cell_length_c           16.2314
_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 0.24189 0.11841 0.07461
O O_11_1 0.21160 0.00000 0.11492
O O_11_2 0.16111 0.16111 0.00000
O O_12_1 0.34119 0.09879 0.03088
O O_13_1 0.30862 0.20993 0.13068
Si Si2 0.38147 0.20591 0.00000
O O_22_1 0.50000 0.22906 0.02734
O O_22_2 0.31327 0.31327 0.00000
O O_24_1 0.18110 0.36741 0.10125
Si Si3 0.37297 0.24937 0.21207
O O_33_1 0.50000 0.28047 0.19574
O O_33_2 0.36832 0.13168 0.25000
O O_34_1 0.30548 0.34051 0.26863
Si Si4 0.11724 0.30427 0.17931
O O_44_1 0.00000 0.27703 0.14552
O O_44_2 0.10656 0.39344 0.25000

_iza_sc_Energy_eV_TO2 = 0.496945

_iza_sc_FrameworkDensity = 24.847619

_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 38 12.597067125 16.231411944 0.241888962 0.118405879 0.074614688 0.381469454 0.205909091 0.000000400 0.372966781 0.249374954 0.212072532 0.117239432 0.304270268 0.179309762 0.211595738 0.114922578 0.161107107 0.341188609 0.098789629 0.030882203 0.308616210 0.209929465 0.130677240 0.229057383 0.027335314 0.313273558 0.181102379 0.367405959 0.101253491 0.280466867 0.195743381 0.131675352 0.305481269 0.340509639 0.268629943 0.277034682 0.145520097 0.393439649 0.496945455
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 16 1
# 1 17 1
# 1 17 3
# 2 16 2
# 2 26 2
# 2 26 3
# 3 15 3
# 3 26 3