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164L_3_337445

Structure Data

Name

164L_3_337445

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

3.148

UC volume (Å³)

7624.455

avg. TD₁₀

Lattice Parameters

56.966

2.713

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.5_{3}.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_337445_1D_bgbmin.cif
# energy = 0.604966
#FD = 3.15 T-atoms/1000 Angstroms^3

_cell_length_a           56.9658
_cell_length_b           56.9658
_cell_length_c           2.7130
_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 0.31816 0.04291 0.00000
O O_11_1 0.32910 0.06156 0.50772
O O_12_1 0.32996 0.02487 0.73048
O O_13_1 0.28552 0.02691 -0.00454
Si Si2 0.33301 0.00000 0.50000
O O_22_1 0.34933 0.00000 1.00000
Si Si3 0.25589 0.00000 1.00000
O O_33_1 0.24014 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.604966

_iza_sc_FrameworkDensity = 3.147742

_iza_sc_avgTD10 = 77.000

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

loop_
_iza_sc_VertexSymbols
4.4.4.4.5_{3}.0
4.4.4.4.5_{3}.0
4.4.4.4.5_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.318161 0.042909 0.000001
EDGE 1 0.318161 0.042909 1.000001
EDGE 1 0.333008 0.000000 -0.500000
EDGE 1 0.255890 0.000000 0.000000
EDGE 1 0.318161 0.042909 -0.999999
ATOM 2 4 0.333008 0.000000 0.500000
EDGE 2 0.333008 0.000000 1.500000
EDGE 2 0.318161 0.042909 1.000001
EDGE 2 0.333008 0.000000 -0.500000
EDGE 2 0.275251 -0.042909 -0.000001
ATOM 3 4 0.255890 0.000000 1.000000
EDGE 3 0.255890 0.000000 2.000000
EDGE 3 0.318161 0.042909 1.000001
EDGE 3 0.255890 0.000000 0.000000
EDGE 3 0.275251 -0.042909 0.999999

#MMJT_TO_anneal_parms 18 56.965773290 2.713023363 0.318160592 0.042909297 0.000000763 0.333008309 0.255890055 0.329100357 0.061559667 0.507719712 0.329956179 0.024865319 0.730479875 0.285522338 0.026911064 -0.004536121 0.349325365 0.240142470 0.604965939
# Graph Descriptor
# 164
# 3
# 0 4 5 
# 5
# 0 1 0
# 0 2 1
# 0 2 2
# 1 1 1
# 2 1 2

Viewer

164L_3_337445

CIF file

CGD file