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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 1-25 out of 594
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Dipole_val
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum stress
✕
ads_site
✕
Age
✕
Volume
✕
ads_E
✕
plane_index
✕
Au
54
H
0.012
2f
15M
2654.442
-1.889
100
Au
54
He
0.011
2f
15M
2654.442
-0.007
100
Au
54
Li
0.011
2f
15M
2654.442
-2.868
100
Au
54
Be
0.010
2f
15M
2654.442
-4.044
100
Au
54
B
0.011
2f
15M
2654.442
-5.643
100
Au
54
C
0.011
2f
15M
2654.442
-4.895
100
Au
54
N
0.011
2f
15M
2654.442
-2.390
100
Au
54
O
0.011
2f
15M
2654.442
-3.329
100
Au
54
F
0.011
2f
15M
2654.442
-3.208
100
Au
54
Ne
0.011
2f
15M
2654.442
-0.009
100
Au
54
Na
0.011
2f
15M
2654.442
-2.363
100
Au
54
Mg
0.010
2f
15M
2654.442
-2.441
100
AlAu
54
0.010
2f
15M
2654.442
-4.253
100
Au
54
Si
0.010
2f
15M
2654.442
-5.051
100
Au
54
P
0.011
2f
15M
2654.442
-4.079
100
Au
54
S
0.011
2f
15M
2654.442
-3.898
100
Au
54
Cl
0.011
2f
15M
2654.442
-2.562
100
Au
54
Ar
0.011
2f
15M
2654.442
-0.005
100
Au
54
H
0.011
1b
15M
2654.442
-2.247
100
Au
54
He
0.011
1b
15M
2654.442
-0.007
100
Au
54
Li
0.012
1b
15M
2654.442
-2.541
100
Au
54
Be
0.012
1b
15M
2654.442
-2.713
100
Au
54
B
0.011
1b
15M
2654.442
-4.341
100
Au
54
C
0.011
1b
15M
2654.442
-4.185
100
Au
54
N
0.011
1b
15M
2654.442
-2.172
100
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