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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 26-31 out of 31
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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)
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
Maximum force (fmax)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Energy
✕
Volume
✕
Charge
✕
26
Cu
48
O
49
-184.995
1599.670
0.000
27
Cu
48
O
49
-183.695
1599.670
0.000
28
Cu
48
O
49
-184.341
1599.670
0.000
29
Cu
48
B
49
-183.727
1599.670
0.000
30
Cu
48
B
49
-183.365
1599.670
0.000
31
Cu
48
B
49
-184.351
1599.670
0.000
32
Cu
48
B
49
-181.919
1599.670
0.000
33
Cu
48
C
49
-185.004
1599.670
0.000
34
Cu
48
C
49
-185.714
1599.670
0.000
35
Cu
48
C
49
-182.929
1599.670
0.000
36
Cu
48
N
49
-195.809
1165.492
0.000
37
Cu
48
N
49
-195.876
1165.492
0.000
38
Cu
48
F
49
-193.454
1165.492
0.000
39
Cu
48
F
49
-193.476
1165.492
0.000
40
Cu
48
F
49
-193.032
1165.492
0.000
41
Cu
48
O
49
-195.376
1165.492
0.000
42
Cu
48
O
49
-195.476
1165.492
0.000
43
Cu
48
B
49
-193.439
1165.492
0.000
44
Cu
48
B
49
-193.715
1165.492
0.000
45
Cu
48
C
49
-194.800
1165.492
0.000
46
Cu
48
C
49
-195.283
1165.492
0.000
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