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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)
index
layer_distance
Magnetic moment (magmom)
Number of atoms (natoms)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
Formula
✕
PBC
✕
1
0.019
3064.215
0.391
Cu
48
N
TTT
2
0.024
3064.215
0.309
Cu
48
N
TTT
3
0.025
3064.215
0.369
Cu
48
N
TTT
4
0.019
3069.206
0.398
Cu
48
F
TTT
5
0.023
3069.206
0.336
Cu
48
F
TTT
6
0.024
3069.206
0.393
Cu
48
F
TTT
7
0.019
3066.207
0.409
Cu
48
O
TTT
8
0.024
3066.207
0.320
Cu
48
O
TTT
9
0.024
3066.207
0.385
Cu
48
O
TTT
10
0.018
3061.018
0.383
Cu
48
B
TTT
11
0.024
3061.018
0.331
Cu
48
B
TTT
12
0.023
3061.018
0.383
Cu
48
B
TTT
13
0.020
3062.219
0.373
Cu
48
C
TTT
14
0.024
3062.219
0.314
Cu
48
C
TTT
15
0.025
3062.219
0.372
Cu
48
C
TTT
16
0.021
3064.215
0.616
Cu
48
N
TTT
17
0.020
3064.215
0.490
Cu
48
N
TTT
18
0.022
3064.215
0.530
Cu
48
N
TTT
19
0.021
3064.215
0.617
Cu
48
N
TTT
20
0.020
3069.206
0.576
Cu
48
F
TTT
21
0.021
3069.206
0.496
Cu
48
F
TTT
22
0.022
3069.206
0.505
Cu
48
F
TTT
23
0.021
3069.206
0.490
Cu
48
F
TTT
24
0.021
3066.207
0.595
Cu
48
O
TTT
25
0.021
3066.207
0.499
Cu
48
O
TTT
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