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