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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)
Total energy (energy)
Maximum force (fmax)
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
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200
↓
ID
✕
Formula
✕
Magnetic moment
✕
distance
✕
1
Au
54
H
0.000
0.464
2
Au
54
He
0.000
3.597
3
Au
54
Li
-0.000
1.620
4
Au
54
Be
0.000
0.461
5
Au
54
B
0.000
0.094
6
Au
54
C
-0.000
0.055
7
Au
54
N
-0.000
0.748
8
Au
54
O
0.000
0.843
9
Au
54
F
0.000
1.259
10
Au
54
Ne
0.000
3.424
11
Au
54
Na
-0.000
2.111
12
Au
54
Mg
0.000
1.410
13
AlAu
54
-0.000
0.934
14
Au
54
Si
-0.000
0.866
15
Au
54
P
0.000
1.150
16
Au
54
S
0.000
1.251
17
Au
54
Cl
0.000
1.721
18
Au
54
Ar
-0.000
3.651
19
Au
54
H
0.000
0.885
20
Au
54
He
-0.000
3.568
21
Au
54
Li
0.000
1.954
22
Au
54
Be
-0.000
1.213
23
Au
54
B
-0.000
0.861
24
Au
54
C
0.000
1.062
25
Au
54
N
0.000
1.146
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