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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 1-8 out of 8
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VASP file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Maximum force
✕
Calculator
✕
1
Au
54
H
-1.889
0.008
vasp
2
Au
54
He
-0.007
0.006
vasp
3
Au
54
Li
-2.868
0.008
vasp
4
Au
54
Be
-4.044
0.008
vasp
5
Au
54
B
-5.643
0.008
vasp
6
Au
54
C
-4.895
0.009
vasp
7
Au
54
N
-2.390
0.008
vasp
8
Au
54
O
-3.329
0.009
vasp
9
Au
54
F
-3.208
0.005
vasp
10
Au
54
Ne
-0.009
0.010
vasp
11
Au
54
Na
-2.363
0.005
vasp
12
Au
54
Mg
-2.441
0.010
vasp
13
AlAu
54
-4.253
0.010
vasp
14
Au
54
Si
-5.051
0.006
vasp
15
Au
54
P
-4.079
0.006
vasp
16
Au
54
S
-3.898
0.007
vasp
17
Au
54
Cl
-2.562
0.010
vasp
18
Au
54
Ar
-0.005
0.006
vasp
19
Au
54
H
-2.247
0.010
vasp
20
Au
54
He
-0.007
0.009
vasp
21
Au
54
Li
-2.541
0.009
vasp
22
Au
54
Be
-2.713
0.009
vasp
23
Au
54
B
-4.341
0.009
vasp
24
Au
54
C
-4.185
0.006
vasp
25
Au
54
N
-2.172
0.010
vasp
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