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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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ID
✕
Magnetic moment
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
1
-0.000
17285.869
0.019
0.391
2
0.000
17285.869
0.024
0.309
3
0.000
17285.869
0.025
0.369
4
-0.000
17285.869
0.019
0.398
5
0.000
17285.869
0.023
0.336
6
0.000
17285.869
0.024
0.393
7
0.000
17285.869
0.019
0.409
8
-0.000
17285.869
0.024
0.320
9
-0.000
17285.869
0.024
0.385
10
-0.000
17285.869
0.018
0.383
11
-0.000
17285.869
0.024
0.331
12
0.000
17285.869
0.023
0.383
13
0.000
17285.869
0.020
0.373
14
0.000
17285.869
0.024
0.314
15
0.000
17285.869
0.025
0.372
16
-0.000
17285.869
0.021
0.616
17
-0.000
17285.869
0.020
0.490
18
0.007
17285.869
0.022
0.530
19
0.000
17285.869
0.021
0.617
20
-0.000
17285.869
0.020
0.576
21
0.000
17285.869
0.021
0.496
22
0.000
17285.869
0.022
0.505
23
-0.000
17285.869
0.021
0.490
24
-0.000
17285.869
0.021
0.595
25
0.000
17285.869
0.021
0.499
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