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164L_2_2539

Structure Data

Name

164L_2_2539

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.385

UC volume (Å³)

7548.097

avg. TD₁₀

Lattice Parameters

55.880

2.791

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_2539_1D_bgbmin.cif
# energy = 0.100901
#FD = 2.38 T-atoms/1000 Angstroms^3

_cell_length_a           55.8802
_cell_length_b           55.8802
_cell_length_c           2.7912
_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 0.54121 0.13553 0.00011
O O_11_1 0.53217 0.14446 0.50020
O O_11_2 0.57458 0.14917 0.00020
O O_12_1 0.52775 0.10216 0.99966
Si Si2 0.54110 0.08220 0.99889
O O_22_1 0.53213 0.06425 0.49860

_iza_sc_Energy_eV_TO2 = 0.100901

_iza_sc_FrameworkDensity = 2.384696

_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 0.541206 0.135529 0.000107
EDGE 1 0.541206 0.135529 1.000107
EDGE 1 0.594323 0.135529 0.000107
EDGE 1 0.541100 0.082201 -0.001115
EDGE 1 0.541206 0.135529 -0.999893
ATOM 2 4 0.541100 0.082201 0.998885
EDGE 2 0.541100 0.082201 1.998885
EDGE 2 0.541206 0.135529 1.000107
EDGE 2 0.541100 0.082201 -0.001115
EDGE 2 0.594323 0.135529 1.000107

#MMJT_TO_anneal_parms 17 55.880179530 2.791214267 0.541205908 0.135529333 0.000107487 0.082200560 0.998885101 0.532170527 0.144457914 0.500202554 0.149166805 0.000204263 0.527752827 0.102162742 0.999658211 0.064253457 0.498597900 0.100900736
# Graph Descriptor
# 164
# 2
# 0 12 
# 4
# 0 1 0
# 0 45 0
# 0 2 1
# 1 1 1

Viewer

164L_2_2539

CIF file

CGD file