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MATLAB-code
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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Dipole_val
ads_E
ads_site
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
str_E
✕
Age
✕
Calculator
✕
Maximum force
✕
1
Au
54
H
0.012
-168.070
15M
vasp
0.008
2
Au
54
He
0.011
-165.069
15M
vasp
0.006
3
Au
54
Li
0.011
-168.230
15M
vasp
0.008
4
Au
54
Be
0.010
-169.147
15M
vasp
0.008
5
Au
54
B
0.011
-171.055
15M
vasp
0.008
6
Au
54
C
0.011
-171.207
15M
vasp
0.009
7
Au
54
N
0.011
-170.577
15M
vasp
0.008
8
Au
54
O
0.011
-169.926
15M
vasp
0.009
9
Au
54
F
0.011
-168.695
15M
vasp
0.005
10
Au
54
Ne
0.011
-165.085
15M
vasp
0.010
11
Au
54
Na
0.011
-167.652
15M
vasp
0.005
12
Au
54
Mg
0.010
-167.509
15M
vasp
0.010
13
AlAu
54
0.010
-169.611
15M
vasp
0.010
14
Au
54
Si
0.010
-170.944
15M
vasp
0.006
15
Au
54
P
0.011
-171.031
15M
vasp
0.006
16
Au
54
S
0.011
-169.906
15M
vasp
0.007
17
Au
54
Cl
0.011
-167.868
15M
vasp
0.010
18
Au
54
Ar
0.011
-165.095
15M
vasp
0.006
19
Au
54
H
0.011
-168.428
15M
vasp
0.010
20
Au
54
He
0.011
-165.069
15M
vasp
0.009
21
Au
54
Li
0.012
-167.904
15M
vasp
0.009
22
Au
54
Be
0.012
-167.816
15M
vasp
0.009
23
Au
54
B
0.011
-169.754
15M
vasp
0.009
24
Au
54
C
0.011
-170.497
15M
vasp
0.006
25
Au
54
N
0.011
-170.360
15M
vasp
0.010
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