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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Magnetic moment
✕
plane_index
✕
atom_E
✕
1
0.000
100
-1.117
2
0.000
100
0.002
3
-0.000
100
-0.299
4
0.000
100
-0.039
5
0.000
100
-0.349
6
-0.000
100
-1.248
7
-0.000
100
-3.124
8
0.000
100
-1.533
9
0.000
100
-0.424
10
0.000
100
-0.013
11
-0.000
100
-0.225
12
0.000
100
-0.004
13
-0.000
100
-0.295
14
-0.000
100
-0.830
15
0.000
100
-1.888
16
0.000
100
-0.945
17
0.000
100
-0.243
18
-0.000
100
-0.025
19
0.000
100
-1.117
20
-0.000
100
0.002
21
0.000
100
-0.299
22
-0.000
100
-0.039
23
-0.000
100
-0.349
24
0.000
100
-1.248
25
0.000
100
-3.124
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