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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)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Magnetic moment
✕
plane_index
✕
atom_E
✕
Username
✕
distance
✕
1
0.000
100
-1.117
hecc
0.464
2
0.000
100
0.002
hecc
3.597
3
-0.000
100
-0.299
hecc
1.620
4
0.000
100
-0.039
hecc
0.461
5
0.000
100
-0.349
hecc
0.094
6
-0.000
100
-1.248
hecc
0.055
7
-0.000
100
-3.124
hecc
0.748
8
0.000
100
-1.533
hecc
0.843
9
0.000
100
-0.424
hecc
1.259
10
0.000
100
-0.013
hecc
3.424
11
-0.000
100
-0.225
hecc
2.111
12
0.000
100
-0.004
hecc
1.410
13
-0.000
100
-0.295
hecc
0.934
14
-0.000
100
-0.830
hecc
0.866
15
0.000
100
-1.888
hecc
1.150
16
0.000
100
-0.945
hecc
1.251
17
0.000
100
-0.243
hecc
1.721
18
-0.000
100
-0.025
hecc
3.651
19
0.000
100
-1.117
hecc
0.885
20
-0.000
100
0.002
hecc
3.568
21
0.000
100
-0.299
hecc
1.954
22
-0.000
100
-0.039
hecc
1.213
23
-0.000
100
-0.349
hecc
0.861
24
0.000
100
-1.248
hecc
1.062
25
0.000
100
-3.124
hecc
1.146
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