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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)
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
✕
Maximum force
✕
Mass
✕
Charge
✕
1
0.019
0.391
17285.869
0.000
2
0.024
0.309
17285.869
0.000
3
0.025
0.369
17285.869
0.000
4
0.019
0.398
17285.869
0.000
5
0.023
0.336
17285.869
0.000
6
0.024
0.393
17285.869
0.000
7
0.019
0.409
17285.869
0.000
8
0.024
0.320
17285.869
0.000
9
0.024
0.385
17285.869
0.000
10
0.018
0.383
17285.869
0.000
11
0.024
0.331
17285.869
0.000
12
0.023
0.383
17285.869
0.000
13
0.020
0.373
17285.869
0.000
14
0.024
0.314
17285.869
0.000
15
0.025
0.372
17285.869
0.000
16
0.021
0.616
17285.869
0.000
17
0.020
0.490
17285.869
0.000
18
0.022
0.530
17285.869
0.000
19
0.021
0.617
17285.869
0.000
20
0.020
0.576
17285.869
0.000
21
0.021
0.496
17285.869
0.000
22
0.022
0.505
17285.869
0.000
23
0.021
0.490
17285.869
0.000
24
0.021
0.595
17285.869
0.000
25
0.021
0.499
17285.869
0.000
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