Viewer

189L_1_5

Structure Data

Name

189L_1_5

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

22.810

UC volume (Å³)

526.085

avg. TD₁₀

109

Lattice Parameters

10.537

5.471

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_1_5_1D_bgbmin.cif
# energy = 0.061653
#FD = 22.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.5373
_cell_length_b           10.5373
_cell_length_c           5.4710
_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 0.33460 0.17242 0.25001
O O_11_1 0.42752 0.24632 0.00000
O O_11_2 0.42755 0.24634 0.50000
O O_11_3 0.19027 0.19027 0.25001
O O_11_4 0.28409 0.00000 0.25001

_iza_sc_Energy_eV_TO2 = 0.061653

_iza_sc_FrameworkDensity = 22.810288

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.334600 0.172425 0.250012
EDGE 1 0.334600 0.172425 -0.250012
EDGE 1 0.334600 0.172425 0.749988
EDGE 1 0.172425 0.334600 0.250012
EDGE 1 0.162175 -0.172425 0.250012

#MMJT_TO_anneal_parms 13 10.537276138 5.470954804 0.334600411 0.172424915 0.250011720 0.427519604 0.246315450 0.427546426 0.246336841 0.190268434 0.250011616 0.284088315 0.250014675 0.061653351
# Graph Descriptor
# 189
# 1
# 0 
# 4
# 0 5 0
# 0 6 0
# 0 25 0
# 0 26 0

Viewer

189L_1_5

CIF file

CGD file