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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 46
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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)
Maximum force (fmax)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
1
Cu
48
N
1271.601
2
Cu
48
N
1271.601
3
Cu
48
N
1271.601
4
Cu
48
F
1271.601
5
Cu
48
F
1271.601
6
Cu
48
F
1271.601
7
Cu
48
O
1271.601
8
Cu
48
O
1271.601
9
Cu
48
O
1271.601
10
Cu
48
B
1271.601
11
Cu
48
B
1271.601
12
Cu
48
B
1271.601
13
Cu
48
C
1271.601
14
Cu
48
C
1271.601
15
Cu
48
C
1271.601
16
Cu
48
N
1599.670
17
Cu
48
N
1599.670
18
Cu
48
N
1599.670
19
Cu
48
N
1599.670
20
Cu
48
F
1599.670
21
Cu
48
F
1599.670
22
Cu
48
F
1599.670
23
Cu
48
F
1599.670
24
Cu
48
O
1599.670
25
Cu
48
O
1599.670
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