Viewer

189L_2_52

Structure Data

Name

189L_2_52

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

31.461

UC volume (Å³)

762.855

avg. TD₁₀

185

Lattice Parameters

11.948

6.170

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 23 24 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.8.4.0
CS T2	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T2	4.4.4.6.4.8

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 1.021

data_189L_2_52_1D_bgbmin.cif
# energy = 0.511192
#FD = 31.46 T-atoms/1000 Angstroms^3

_cell_length_a           11.9483
_cell_length_b           11.9483
_cell_length_c           6.1702
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57385 0.14771 0.25137
O O_11_1 0.55715 0.19784 0.00000
O O_11_2 0.55462 0.19532 0.50000
O O_11_3 0.47145 0.00000 0.24581
O O_12_1 0.71632 0.15283 0.26756
Si Si2 0.29253 0.15037 0.24465
O O_22_1 0.27580 0.13600 0.00000
O O_22_2 0.17538 0.17538 0.30187
O O_22_3 0.25978 0.00000 0.30202

_iza_sc_Energy_eV_TO2 = 0.511192

_iza_sc_FrameworkDensity = 31.461021

_iza_sc_avgTD10 = 184.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 23 24 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.0
4.4.4.6.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.573854 0.147707 0.251369
EDGE 1 0.573854 0.147707 -0.251369
EDGE 1 0.573854 0.147707 0.748631
EDGE 1 0.426146 -0.147707 0.251369
EDGE 1 0.849628 0.142158 0.244655
ATOM 2 4 0.292530 0.150372 0.244655
EDGE 2 0.292530 0.150372 -0.244655
EDGE 2 0.150372 0.292530 0.244655
EDGE 2 0.142158 -0.150372 0.244655
EDGE 2 0.573854 0.426146 0.251369

#MMJT_TO_anneal_parms 23 11.948292979 6.170155000 0.573853526 0.147707273 0.251369371 0.292530199 0.150371910 0.244654792 0.557154608 0.197844731 0.554620989 0.195322470 0.471453137 0.245813888 0.716320546 0.152828264 0.267558182 0.275803362 0.136003104 0.175376815 0.301868006 0.259776626 0.302022993 0.511192267
# Graph Descriptor
# 189
# 2
# 0 0 
# 7
# 0 5 0
# 0 6 0
# 0 26 0
# 0 2 1
# 1 5 1
# 1 25 1
# 1 26 1

Viewer

189L_2_52

CIF file

CGD file