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164L_2_2839

Structure Data

Name

164L_2_2839

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

2.840

UC volume (Å³)

4226.105

avg. TD₁₀

Lattice Parameters

29.616

5.564

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_164L_2_2839_1D_bgbmin.cif
# energy = 0.081716
#FD = 2.84 T-atoms/1000 Angstroms^3

_cell_length_a           29.6155
_cell_length_b           29.6155
_cell_length_c           5.5638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63322 0.26644 0.68924
O O_11_1 0.60765 0.30383 0.68851
O O_12_1 0.61534 0.23069 0.44098
O O_12_2 0.61654 0.23309 -0.05900
Si Si2 0.63322 0.26644 0.19273
O O_22_1 0.60765 0.30383 0.19347

_iza_sc_Energy_eV_TO2 = 0.081716

_iza_sc_FrameworkDensity = 2.839508

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.633218 0.266436 0.689241
EDGE 1 0.733564 0.366782 0.689241
EDGE 1 0.633219 0.266437 0.192733
EDGE 1 0.633219 0.266437 1.192733
EDGE 1 0.633218 0.366782 0.689241
ATOM 2 4 0.633219 0.266437 0.192733
EDGE 2 0.733563 0.366781 0.192733
EDGE 2 0.633218 0.266436 0.689241
EDGE 2 0.633218 0.266436 -0.310759
EDGE 2 0.633219 0.366781 0.192733

#MMJT_TO_anneal_parms 14 29.615507758 5.563769329 0.266436347 0.689241046 0.266437014 0.192733382 0.303825856 0.688514566 0.230685033 0.440983094 0.233088032 -0.059004961 0.303826054 0.193474907 0.081716321
# Graph Descriptor
# 164
# 2
# 12 12 
# 4
# 0 6 0
# 0 0 1
# 0 1 1
# 1 6 1

Viewer

164L_2_2839

CIF file

CGD file