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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 551-8 out of 8
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Number of atoms
✕
ads_site
✕
Maximum stress
✕
distance
✕
PBC
✕
551
Cu
54
Na
111
55
3h
0.008
2.376
TTT
552
Cu
54
Mg
111
55
3h
0.007
2.025
TTT
553
AlCu
54
111
55
3h
0.007
1.820
TTT
554
Cu
54
Si
111
55
3h
0.006
1.670
TTT
555
Cu
54
P
111
55
3h
0.006
1.593
TTT
556
Cu
54
S
111
55
3h
0.006
1.602
TTT
557
Cu
54
Cl
111
55
3h
0.006
1.841
TTT
558
Cu
54
Ar
111
55
3h
0.007
3.920
TTT
559
Cu
54
H
111
55
1b
0.007
0.916
TTT
560
Cu
54
He
111
55
1b
0.007
3.776
TTT
561
Cu
54
Li
111
55
1b
0.008
2.025
TTT
562
BeCu
54
111
55
1b
0.008
1.308
TTT
563
Cu
54
B
111
55
1b
0.008
0.834
TTT
564
Cu
54
C
111
55
1b
0.008
0.665
TTT
565
Cu
54
N
111
55
1b
0.005
0.958
TTT
566
Cu
54
O
111
55
1b
0.005
1.073
TTT
567
Cu
54
F
111
55
1b
0.006
1.409
TTT
568
Cu
54
Ne
111
55
1b
0.007
3.657
TTT
569
Cu
54
Na
111
55
1b
0.008
2.384
TTT
570
Cu
54
Mg
111
55
1b
0.008
1.991
TTT
571
AlCu
54
111
55
1b
0.007
1.820
TTT
572
Cu
54
Si
111
55
1b
0.006
1.654
TTT
573
Cu
54
P
111
55
1b
0.006
1.585
TTT
574
Cu
54
S
111
55
1b
0.005
1.587
TTT
575
Cu
54
Cl
111
55
1b
0.006
1.895
TTT
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