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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Calculator
✕
PBC
✕
str_E
✕
Magnetic moment
✕
atom_E
✕
Username
✕
26
vasp
TTT
-169.953
-0.000
-1.533
hecc
27
vasp
TTT
-168.878
0.000
-0.424
hecc
28
vasp
TTT
-165.084
0.000
-0.013
hecc
29
vasp
TTT
-167.438
0.000
-0.225
hecc
30
vasp
TTT
-166.817
0.000
-0.004
hecc
31
vasp
TTT
-168.662
-0.000
-0.295
hecc
32
vasp
TTT
-169.936
-0.000
-0.830
hecc
33
vasp
TTT
-170.059
-0.000
-1.888
hecc
34
vasp
TTT
-169.436
0.000
-0.945
hecc
35
vasp
TTT
-168.055
0.000
-0.243
hecc
36
vasp
TTT
-165.093
0.000
-0.025
hecc
37
vasp
TTT
-168.134
-0.000
-1.117
hecc
38
vasp
TTT
-165.067
0.000
0.002
hecc
39
vasp
TTT
-167.627
-0.000
-0.299
hecc
40
vasp
TTT
-166.735
0.000
-0.039
hecc
41
vasp
TTT
-168.412
0.000
-0.349
hecc
42
vasp
TTT
-169.007
0.000
-1.248
hecc
43
vasp
TTT
-168.955
0.000
-3.124
hecc
44
vasp
TTT
-168.874
0.000
-1.533
hecc
45
vasp
TTT
-168.510
-0.000
-0.424
hecc
46
vasp
TTT
-165.081
0.000
-0.013
hecc
47
vasp
TTT
-167.240
0.000
-0.225
hecc
48
vasp
TTT
-166.341
-0.000
-0.004
hecc
49
vasp
TTT
-168.104
0.000
-0.295
hecc
50
vasp
TTT
-168.778
-0.000
-0.830
hecc
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