Viewer

191L_1_1

Structure Data

Name

191L_1_1

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

15.650

UC volume (Å³)

1533.591

avg. TD₁₀

109

Lattice Parameters

17.991

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_191L_1_1_1D_bgbmin.cif
# energy = 0.061644
#FD = 15.65 T-atoms/1000 Angstroms^3

_cell_length_a           17.9912
_cell_length_b           17.9912
_cell_length_c           5.4709
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49543 0.16561 0.25000
O O_11_1 0.43896 0.12795 0.00000
O O_11_2 0.43897 0.12795 0.50000
O O_11_3 0.57052 0.14104 0.24999
O O_11_4 0.53858 0.26929 0.25001

_iza_sc_Energy_eV_TO2 = 0.061644

_iza_sc_FrameworkDensity = 15.649558

_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 0.495427 0.165605 0.249999
EDGE 1 0.495427 0.165605 -0.249999
EDGE 1 0.495427 0.165605 0.750001
EDGE 1 0.670178 0.165605 0.249999
EDGE 1 0.495427 0.329822 0.249999

#MMJT_TO_anneal_parms 13 17.991245171 5.470866056 0.495427216 0.165605309 0.249998980 0.438964008 0.127945624 0.438966790 0.127945067 0.141039107 0.249992679 0.269291341 0.250007806 0.061643883
# Graph Descriptor
# 191
# 1
# 0 
# 4
# 0 33 0
# 0 34 0
# 0 46 0
# 0 47 0

Viewer

191L_1_1

CIF file

CGD file