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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_site
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)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Age
✕
atom_E
✕
Maximum stress
✕
1
Au
54
H
-1.889
15M
-1.117
0.012
2
Au
54
He
-0.007
15M
0.002
0.011
3
Au
54
Li
-2.868
15M
-0.299
0.011
4
Au
54
Be
-4.044
15M
-0.039
0.010
5
Au
54
B
-5.643
15M
-0.349
0.011
6
Au
54
C
-4.895
15M
-1.248
0.011
7
Au
54
N
-2.390
15M
-3.124
0.011
8
Au
54
O
-3.329
15M
-1.533
0.011
9
Au
54
F
-3.208
15M
-0.424
0.011
10
Au
54
Ne
-0.009
15M
-0.013
0.011
11
Au
54
Na
-2.363
15M
-0.225
0.011
12
Au
54
Mg
-2.441
15M
-0.004
0.010
13
AlAu
54
-4.253
15M
-0.295
0.010
14
Au
54
Si
-5.051
15M
-0.830
0.010
15
Au
54
P
-4.079
15M
-1.888
0.011
16
Au
54
S
-3.898
15M
-0.945
0.011
17
Au
54
Cl
-2.562
15M
-0.243
0.011
18
Au
54
Ar
-0.005
15M
-0.025
0.011
19
Au
54
H
-2.247
15M
-1.117
0.011
20
Au
54
He
-0.007
15M
0.002
0.011
21
Au
54
Li
-2.541
15M
-0.299
0.012
22
Au
54
Be
-2.713
15M
-0.039
0.012
23
Au
54
B
-4.341
15M
-0.349
0.011
24
Au
54
C
-4.185
15M
-1.248
0.011
25
Au
54
N
-2.172
15M
-3.124
0.011
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