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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
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
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
layer_distance
✕
Volume
✕
1
Cu
48
N
2.239
1271.601
2
Cu
48
N
1.705
1271.601
3
Cu
48
N
1.083
1271.601
4
Cu
48
F
1.238
1271.601
5
Cu
48
F
1.842
1271.601
6
Cu
48
F
1.430
1271.601
7
Cu
48
O
2.705
1271.601
8
Cu
48
O
1.726
1271.601
9
Cu
48
O
1.183
1271.601
10
Cu
48
B
2.191
1271.601
11
Cu
48
B
1.835
1271.601
12
Cu
48
B
0.835
1271.601
13
Cu
48
C
2.120
1271.601
14
Cu
48
C
1.740
1271.601
15
Cu
48
C
0.946
1271.601
16
Cu
48
N
1.973
1599.670
17
Cu
48
N
1.416
1599.670
18
Cu
48
N
1.682
1599.670
19
Cu
48
N
1.974
1599.670
20
Cu
48
F
2.379
1599.670
21
Cu
48
F
1.457
1599.670
22
Cu
48
F
1.193
1599.670
23
Cu
48
F
1.825
1599.670
24
Cu
48
O
2.048
1599.670
25
Cu
48
O
1.177
1599.670
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