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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 551-31 out of 31
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
distance
✕
ads_site
✕
Maximum stress
✕
ads_E
✕
551
Cu
54
Na
0.000
2.376
3h
0.008
-1.954
552
Cu
54
Mg
0.000
2.025
3h
0.007
-1.707
553
AlCu
54
0.000
1.820
3h
0.007
-3.184
554
Cu
54
Si
0.000
1.670
3h
0.006
-4.102
555
Cu
54
P
0.000
1.593
3h
0.006
-3.815
556
Cu
54
S
0.000
1.602
3h
0.006
-4.518
557
Cu
54
Cl
0.000
1.841
3h
0.006
-3.393
558
Cu
54
Ar
0.000
3.920
3h
0.007
-0.008
559
Cu
54
H
0.000
0.916
1b
0.007
-2.559
560
Cu
54
He
0.000
3.776
1b
0.007
-0.003
561
Cu
54
Li
0.000
2.025
1b
0.008
-2.322
562
BeCu
54
0.000
1.308
1b
0.008
-2.589
563
Cu
54
B
0.000
0.834
1b
0.008
-4.498
564
Cu
54
C
0.000
0.665
1b
0.008
-5.161
565
Cu
54
N
0.000
0.958
1b
0.005
-3.931
566
Cu
54
O
0.000
1.073
1b
0.005
-5.094
567
Cu
54
F
0.000
1.409
1b
0.006
-4.236
568
Cu
54
Ne
0.000
3.657
1b
0.007
-0.008
569
Cu
54
Na
0.000
2.384
1b
0.008
-1.948
570
Cu
54
Mg
0.000
1.991
1b
0.008
-1.691
571
AlCu
54
0.000
1.820
1b
0.007
-3.201
572
Cu
54
Si
0.000
1.654
1b
0.006
-4.137
573
Cu
54
P
0.000
1.585
1b
0.006
-3.853
574
Cu
54
S
0.000
1.587
1b
0.005
-4.557
575
Cu
54
Cl
0.000
1.895
1b
0.006
-3.318
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