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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
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
layer_distance
✕
1
0.391
0.019
17285.869
2.239
2
0.309
0.024
17285.869
1.705
3
0.369
0.025
17285.869
1.083
4
0.398
0.019
17285.869
1.238
5
0.336
0.023
17285.869
1.842
6
0.393
0.024
17285.869
1.430
7
0.409
0.019
17285.869
2.705
8
0.320
0.024
17285.869
1.726
9
0.385
0.024
17285.869
1.183
10
0.383
0.018
17285.869
2.191
11
0.331
0.024
17285.869
1.835
12
0.383
0.023
17285.869
0.835
13
0.373
0.020
17285.869
2.120
14
0.314
0.024
17285.869
1.740
15
0.372
0.025
17285.869
0.946
16
0.616
0.021
17285.869
1.973
17
0.490
0.020
17285.869
1.416
18
0.530
0.022
17285.869
1.682
19
0.617
0.021
17285.869
1.974
20
0.576
0.020
17285.869
2.379
21
0.496
0.021
17285.869
1.457
22
0.505
0.022
17285.869
1.193
23
0.490
0.021
17285.869
1.825
24
0.595
0.021
17285.869
2.048
25
0.499
0.021
17285.869
1.177
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