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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
index
layer_distance
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 46
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absorped_atom
absorped_pos
absorption_energy
adsorption_atomic_energy
adsorption_surface_energy
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
Total energy (energy)
Maximum force (fmax)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Maximum stress
✕
absorption_structural_energy
✕
1
Cu
48
N
0.019
-193.568
2
Cu
48
N
0.024
-191.730
3
Cu
48
N
0.025
-193.479
4
Cu
48
F
0.019
-190.260
5
Cu
48
F
0.023
-191.257
6
Cu
48
F
0.024
-191.759
7
Cu
48
O
0.019
-192.145
8
Cu
48
O
0.024
-191.780
9
Cu
48
O
0.024
-193.280
10
Cu
48
B
0.018
-191.803
11
Cu
48
B
0.024
-190.274
12
Cu
48
B
0.023
-191.672
13
Cu
48
C
0.020
-193.425
14
Cu
48
C
0.024
-191.291
15
Cu
48
C
0.025
-193.011
16
Cu
48
N
0.021
-185.090
17
Cu
48
N
0.020
-185.935
18
Cu
48
N
0.022
-183.344
19
Cu
48
N
0.021
-185.087
20
Cu
48
F
0.020
-182.123
21
Cu
48
F
0.021
-183.516
22
Cu
48
F
0.022
-183.493
23
Cu
48
F
0.021
-183.214
24
Cu
48
O
0.021
-184.198
25
Cu
48
O
0.021
-184.799
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