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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 26-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
ads_E
✕
Username
✕
Charge
✕
26
Au
54
O
-165.064
-3.356
hecc
0.000
27
Au
54
F
-165.064
-3.390
hecc
0.000
28
Au
54
Ne
-165.064
-0.008
hecc
0.000
29
Au
54
Na
-165.064
-2.150
hecc
0.000
30
Au
54
Mg
-165.064
-1.750
hecc
0.000
31
AlAu
54
-165.064
-3.303
hecc
0.000
32
Au
54
Si
-165.064
-4.042
hecc
0.000
33
Au
54
P
-165.064
-3.107
hecc
0.000
34
Au
54
S
-165.064
-3.427
hecc
0.000
35
Au
54
Cl
-165.064
-2.748
hecc
0.000
36
Au
54
Ar
-165.064
-0.004
hecc
0.000
37
Au
54
H
-165.064
-1.953
hecc
0.000
38
Au
54
He
-165.064
-0.005
hecc
0.000
39
Au
54
Li
-165.064
-2.265
hecc
0.000
40
Au
54
Be
-165.064
-1.631
hecc
0.000
41
Au
54
B
-165.064
-2.999
hecc
0.000
42
Au
54
C
-165.064
-2.695
hecc
0.000
43
Au
54
N
-165.064
-0.767
hecc
0.000
44
Au
54
O
-165.064
-2.278
hecc
0.000
45
Au
54
F
-165.064
-3.022
hecc
0.000
46
Au
54
Ne
-165.064
-0.004
hecc
0.000
47
Au
54
Na
-165.064
-1.952
hecc
0.000
48
Au
54
Mg
-165.064
-1.273
hecc
0.000
49
AlAu
54
-165.064
-2.745
hecc
0.000
50
Au
54
Si
-165.064
-2.884
hecc
0.000
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