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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
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
plane_index
✕
1
Au
54
H
-168.070
100
2
Au
54
He
-165.069
100
3
Au
54
Li
-168.230
100
4
Au
54
Be
-169.147
100
5
Au
54
B
-171.055
100
6
Au
54
C
-171.207
100
7
Au
54
N
-170.577
100
8
Au
54
O
-169.926
100
9
Au
54
F
-168.695
100
10
Au
54
Ne
-165.085
100
11
Au
54
Na
-167.652
100
12
Au
54
Mg
-167.509
100
13
AlAu
54
-169.611
100
14
Au
54
Si
-170.944
100
15
Au
54
P
-171.031
100
16
Au
54
S
-169.906
100
17
Au
54
Cl
-167.868
100
18
Au
54
Ar
-165.095
100
19
Au
54
H
-168.428
100
20
Au
54
He
-165.069
100
21
Au
54
Li
-167.904
100
22
Au
54
Be
-167.816
100
23
Au
54
B
-169.754
100
24
Au
54
C
-170.497
100
25
Au
54
N
-170.360
100
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