Viewer

191L_1_18

Structure Data

Name

191L_1_18

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

16.050

UC volume (Å³)

747.662

avg. TD₁₀

109

Lattice Parameters

12.516

5.511

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_18_1D_bgbmin.cif
# energy = 0.097697
#FD = 16.05 T-atoms/1000 Angstroms^3

_cell_length_a           12.5163
_cell_length_b           12.5163
_cell_length_c           5.5109
_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 0.25593 0.00000 0.25000
O O_11_1 0.24012 0.12006 0.25000
O O_11_2 0.32685 0.00000 0.00000
O O_11_3 0.32685 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.097697

_iza_sc_FrameworkDensity = 16.050046

_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 0.255933 0.000000 0.249998
EDGE 1 0.000000 -0.255933 0.249998
EDGE 1 0.255933 0.000000 -0.249998
EDGE 1 0.255933 0.000000 0.750002
EDGE 1 0.255933 0.255933 0.249998

#MMJT_TO_anneal_parms 8 12.516335157 5.510867466 0.255933099 0.249998248 0.120060998 0.249995468 0.326851185 0.326854538 0.097696608
# Graph Descriptor
# 191
# 1
# 20 
# 3
# 0 7 0
# 0 11 0
# 0 12 0

Viewer

191L_1_18

CIF file

CGD file