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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 501-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Volume
✕
501
Cu
72
P
110
2163.104
502
Cu
72
S
110
2163.104
503
Cu
72
Cl
110
2163.104
504
Cu
72
Ar
110
2163.104
505
Cu
72
H
110
2163.104
506
Cu
72
He
110
2163.104
507
Cu
72
Li
110
2163.104
508
BeCu
72
110
2163.104
509
Cu
72
B
110
2163.104
510
Cu
72
C
110
2163.104
511
Cu
72
N
110
2163.104
512
Cu
72
O
110
2163.104
513
Cu
72
F
110
2163.104
514
Cu
72
Ne
110
2163.104
515
Cu
72
Na
110
2163.104
516
Cu
72
Mg
110
2163.104
517
AlCu
72
110
2163.104
518
Cu
72
Si
110
2163.104
519
Cu
72
P
110
2163.104
520
Cu
72
S
110
2163.104
521
Cu
72
Cl
110
2163.104
522
Cu
72
Ar
110
2163.104
523
Cu
54
H
111
1730.483
524
Cu
54
He
111
1730.483
525
Cu
54
Li
111
1730.483
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