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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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ads_E
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
ads_site
✕
Dipole_val
✕
Volume
✕
594
Cu
54
Ar
0t
-0.070
1730.483
593
Cu
54
Cl
0t
1.499
1730.483
592
Cu
54
S
0t
1.109
1730.483
591
Cu
54
P
0t
0.571
1730.483
590
Cu
54
Si
0t
0.022
1730.483
589
AlCu
54
0t
-0.969
1730.483
588
Cu
54
Mg
0t
-2.541
1730.483
587
Cu
54
Na
0t
-4.587
1730.483
586
Cu
54
Ne
0t
-0.016
1730.483
585
Cu
54
F
0t
1.950
1730.483
584
Cu
54
O
0t
1.815
1730.483
583
Cu
54
N
0t
1.474
1730.483
582
Cu
54
C
0t
0.960
1730.483
581
Cu
54
B
0t
0.323
1730.483
580
BeCu
54
0t
-0.919
1730.483
579
Cu
54
Li
0t
-3.579
1730.483
578
Cu
54
He
0t
-0.019
1730.483
577
Cu
54
H
0t
0.281
1730.483
576
Cu
54
Ar
1b
-0.041
1730.483
575
Cu
54
Cl
1b
0.581
1730.483
574
Cu
54
S
1b
0.738
1730.483
573
Cu
54
P
1b
0.602
1730.483
572
Cu
54
Si
1b
0.034
1730.483
571
AlCu
54
1b
-0.999
1730.483
570
Cu
54
Mg
1b
-2.577
1730.483
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