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164L_3_355481

Structure Data

Name

164L_3_355481

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

1.896

UC volume (Å³)

12658.858

avg. TD₁₀

Lattice Parameters

72.318

2.795

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_164L_3_355481_1D_bgbmin.cif
# energy = 0.135970
#FD = 1.90 T-atoms/1000 Angstroms^3

_cell_length_a           72.3184
_cell_length_b           72.3184
_cell_length_c           2.7949
_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 0.36557 0.15175 0.99792
O O_11_1 0.36559 0.13972 1.49771
O O_12_1 0.38656 0.17504 0.99899
O O_13_1 0.34456 0.15403 0.99919
Si Si2 0.40142 0.20071 0.00001
O O_22_1 0.41532 0.20766 -0.49987
Si Si3 0.32971 0.16486 0.00007
O O_33_1 0.31582 0.15791 -0.49973

_iza_sc_Energy_eV_TO2 = 0.135970

_iza_sc_FrameworkDensity = 1.895885

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.365568 0.151748 0.997922
EDGE 1 0.365568 0.151748 1.997922
EDGE 1 0.401422 0.200711 1.000007
EDGE 1 0.329715 0.164857 1.000074
EDGE 1 0.365568 0.151748 -0.002078
ATOM 2 4 0.401422 0.200711 0.000007
EDGE 2 0.401422 0.200711 1.000007
EDGE 2 0.365568 0.151748 -0.002078
EDGE 2 0.401422 0.200711 -0.999993
EDGE 2 0.365568 0.213821 -0.002078
ATOM 3 4 0.329715 0.164857 0.000074
EDGE 3 0.329715 0.164857 1.000074
EDGE 3 0.365568 0.151748 -0.002078
EDGE 3 0.329715 0.164857 -0.999926
EDGE 3 0.365568 0.213821 -0.002078

#MMJT_TO_anneal_parms 22 72.318377334 2.794932202 0.365568224 0.151747681 0.997921613 0.200710973 0.000006509 0.164857284 0.000073761 0.365585878 0.139719925 1.497713059 0.386560038 0.175041873 0.998991145 0.344560418 0.154029305 0.999191483 0.207661884 -0.499871096 0.157907560 -0.499731843 0.135970345
# Graph Descriptor
# 164
# 3
# 0 13 13 
# 5
# 0 1 0
# 0 1 1
# 0 1 2
# 1 1 1
# 2 1 2

Viewer

164L_3_355481

CIF file

CGD file