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157L_3_34693

Structure Data

Name

157L_3_34693

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

29.014

UC volume (Å³)

413.589

avg. TD₁₀

181

Lattice Parameters

13.039

2.809

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.4.12.0

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_157L_3_34693_1D_bgbmin.cif
# energy = 0.240855
#FD = 29.01 T-atoms/1000 Angstroms^3

_cell_length_a           13.0392
_cell_length_b           13.0392
_cell_length_c           2.8089
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 m'
_symmetry_Int_Tables_number 157

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46530 0.22825 0.00000
O O_11_1 0.52905 0.29462 0.50020
O O_12_1 0.33135 0.20890 1.00008
O O_13_1 0.63609 0.52853 0.00192
Si Si2 0.20396 0.20396 0.99820
O O_22_1 0.13727 0.13727 0.49783
Si Si3 0.50000 0.50000 0.00288
O O_33_1 0.43614 0.43614 -0.49726

_iza_sc_Energy_eV_TO2 = 0.240855

_iza_sc_FrameworkDensity = 29.013846

_iza_sc_avgTD10 = 180.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0
4.4.4.4.12.0
4.4.4.4.12.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.465303 0.228245 0.000000
EDGE 1 0.465303 0.228245 1.000000
EDGE 1 0.203955 0.203955 -0.001797
EDGE 1 0.500000 0.000000 0.002882
EDGE 1 0.465303 0.228245 -1.000000
ATOM 2 4 0.203955 0.203955 0.998203
EDGE 2 0.203955 0.203955 1.998203
EDGE 2 0.465303 0.228245 1.000000
EDGE 2 0.203955 0.203955 -0.001797
EDGE 2 0.228245 0.465303 1.000000
ATOM 3 4 0.500000 0.500000 0.002882
EDGE 3 0.500000 0.500000 1.002882
EDGE 3 0.762942 0.534697 0.000000
EDGE 3 0.500000 0.500000 -0.997118
EDGE 3 0.534697 0.762942 0.000000

#MMJT_TO_anneal_parms 21 13.039233130 2.808931903 0.465302936 0.228245233 0.203955078 0.998202964 0.499999898 0.002881757 0.529053345 0.294623484 0.500198948 0.331349405 0.208904549 1.000082593 0.636093904 0.528533936 0.001916250 0.137266335 0.497832215 0.436140981 -0.497256511 0.240855198
# Graph Descriptor
# 157
# 3
# 0 3 3 
# 5
# 0 1 0
# 0 2 1
# 0 6 2
# 1 1 1
# 2 1 2

Viewer

157L_3_34693

CIF file

CGD file