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191L_1_16

Structure Data

Name

191L_1_16

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

20.449

UC volume (Å³)

586.822

avg. TD₁₀

109

Lattice Parameters

11.089

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_16_1D_bgbmin.cif
# energy = 0.097697
#FD = 20.45 T-atoms/1000 Angstroms^3

_cell_length_a           11.0886
_cell_length_b           11.0886
_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 0.33357 0.16679 0.25000
O O_11_1 0.23472 0.00000 0.25000
O O_11_2 0.42601 0.21301 0.00000
O O_11_3 0.42601 0.21300 0.50000

_iza_sc_Energy_eV_TO2 = 0.097697

_iza_sc_FrameworkDensity = 20.449113

_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 0.333571 0.166785 0.249996
EDGE 1 0.166785 -0.166785 0.249996
EDGE 1 0.333571 0.166785 -0.249996
EDGE 1 0.333571 0.166785 0.750004
EDGE 1 0.166785 0.333571 0.249996

#MMJT_TO_anneal_parms 8 11.088593877 5.510908324 0.166785354 0.249995978 0.234716836 0.249998148 0.213006526 0.213002536 0.097696609
# Graph Descriptor
# 191
# 1
# 19 
# 3
# 0 7 0
# 0 23 0
# 0 24 0

Viewer

191L_1_16

CIF file

CGD file