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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Energy
✕
atom_E
✕
Maximum stress
✕
1
Au
54
H
2f
-168.070
-1.117
0.012
2
Au
54
He
2f
-165.069
0.002
0.011
3
Au
54
Li
2f
-168.230
-0.299
0.011
4
Au
54
Be
2f
-169.147
-0.039
0.010
5
Au
54
B
2f
-171.055
-0.349
0.011
6
Au
54
C
2f
-171.207
-1.248
0.011
7
Au
54
N
2f
-170.577
-3.124
0.011
8
Au
54
O
2f
-169.926
-1.533
0.011
9
Au
54
F
2f
-168.695
-0.424
0.011
10
Au
54
Ne
2f
-165.085
-0.013
0.011
11
Au
54
Na
2f
-167.652
-0.225
0.011
12
Au
54
Mg
2f
-167.509
-0.004
0.010
13
AlAu
54
2f
-169.611
-0.295
0.010
14
Au
54
Si
2f
-170.944
-0.830
0.010
15
Au
54
P
2f
-171.031
-1.888
0.011
16
Au
54
S
2f
-169.906
-0.945
0.011
17
Au
54
Cl
2f
-167.868
-0.243
0.011
18
Au
54
Ar
2f
-165.095
-0.025
0.011
19
Au
54
H
1b
-168.428
-1.117
0.011
20
Au
54
He
1b
-165.069
0.002
0.011
21
Au
54
Li
1b
-167.904
-0.299
0.012
22
Au
54
Be
1b
-167.816
-0.039
0.012
23
Au
54
B
1b
-169.754
-0.349
0.011
24
Au
54
C
1b
-170.497
-1.248
0.011
25
Au
54
N
1b
-170.360
-3.124
0.011
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