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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_structural_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)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
absorption_energy
✕
1
Cu
48
N
-21.230
2
Cu
48
N
-19.391
3
Cu
48
N
-21.140
4
Cu
48
F
-20.622
5
Cu
48
F
-21.619
6
Cu
48
F
-22.121
7
Cu
48
O
-21.399
8
Cu
48
O
-21.033
9
Cu
48
O
-22.533
10
Cu
48
B
-22.313
11
Cu
48
B
-20.784
12
Cu
48
B
-22.182
13
Cu
48
C
-22.963
14
Cu
48
C
-20.830
15
Cu
48
C
-22.550
16
Cu
48
N
-17.664
17
Cu
48
N
-18.509
18
Cu
48
N
-15.918
19
Cu
48
N
-17.662
20
Cu
48
F
-17.397
21
Cu
48
F
-18.791
22
Cu
48
F
-18.767
23
Cu
48
F
-18.489
24
Cu
48
O
-18.364
25
Cu
48
O
-18.966
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