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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 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)
Net charge in unit cell (charge)
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
Total energy (energy)
Chemical formula (formula)
index
layer_distance
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
Magnetic moment
✕
1
1271.601
0.019
0.391
17285.869
-0.000
2
1271.601
0.024
0.309
17285.869
0.000
3
1271.601
0.025
0.369
17285.869
0.000
4
1271.601
0.019
0.398
17285.869
-0.000
5
1271.601
0.023
0.336
17285.869
0.000
6
1271.601
0.024
0.393
17285.869
0.000
7
1271.601
0.019
0.409
17285.869
0.000
8
1271.601
0.024
0.320
17285.869
-0.000
9
1271.601
0.024
0.385
17285.869
-0.000
10
1271.601
0.018
0.383
17285.869
-0.000
11
1271.601
0.024
0.331
17285.869
-0.000
12
1271.601
0.023
0.383
17285.869
0.000
13
1271.601
0.020
0.373
17285.869
0.000
14
1271.601
0.024
0.314
17285.869
0.000
15
1271.601
0.025
0.372
17285.869
0.000
16
1599.670
0.021
0.616
17285.869
-0.000
17
1599.670
0.020
0.490
17285.869
-0.000
18
1599.670
0.022
0.530
17285.869
0.007
19
1599.670
0.021
0.617
17285.869
0.000
20
1599.670
0.020
0.576
17285.869
-0.000
21
1599.670
0.021
0.496
17285.869
0.000
22
1599.670
0.022
0.505
17285.869
0.000
23
1599.670
0.021
0.490
17285.869
-0.000
24
1599.670
0.021
0.595
17285.869
-0.000
25
1599.670
0.021
0.499
17285.869
0.000
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