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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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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
str_E
✕
distance
✕
Username
✕
1
Au
54
H
2f
-168.070
0.464
hecc
2
Au
54
He
2f
-165.069
3.597
hecc
3
Au
54
Li
2f
-168.230
1.620
hecc
4
Au
54
Be
2f
-169.147
0.461
hecc
5
Au
54
B
2f
-171.055
0.094
hecc
6
Au
54
C
2f
-171.207
0.055
hecc
7
Au
54
N
2f
-170.577
0.748
hecc
8
Au
54
O
2f
-169.926
0.843
hecc
9
Au
54
F
2f
-168.695
1.259
hecc
10
Au
54
Ne
2f
-165.085
3.424
hecc
11
Au
54
Na
2f
-167.652
2.111
hecc
12
Au
54
Mg
2f
-167.509
1.410
hecc
13
AlAu
54
2f
-169.611
0.934
hecc
14
Au
54
Si
2f
-170.944
0.866
hecc
15
Au
54
P
2f
-171.031
1.150
hecc
16
Au
54
S
2f
-169.906
1.251
hecc
17
Au
54
Cl
2f
-167.868
1.721
hecc
18
Au
54
Ar
2f
-165.095
3.651
hecc
19
Au
54
H
1b
-168.428
0.885
hecc
20
Au
54
He
1b
-165.069
3.568
hecc
21
Au
54
Li
1b
-167.904
1.954
hecc
22
Au
54
Be
1b
-167.816
1.213
hecc
23
Au
54
B
1b
-169.754
0.861
hecc
24
Au
54
C
1b
-170.497
1.062
hecc
25
Au
54
N
1b
-170.360
1.146
hecc
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