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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 551-575 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Mass
✕
Charge
✕
ads_E
✕
slab_E
✕
Volume
✕
551
Cu
54
Na
0.008
3454.474
0.000
-1.954
-192.845
1730.483
552
Cu
54
Mg
0.007
3455.789
0.000
-1.707
-192.845
1730.483
553
AlCu
54
0.007
3458.466
0.000
-3.184
-192.845
1730.483
554
Cu
54
Si
0.006
3459.569
0.000
-4.102
-192.845
1730.483
555
Cu
54
P
0.006
3462.458
0.000
-3.815
-192.845
1730.483
556
Cu
54
S
0.006
3463.544
0.000
-4.518
-192.845
1730.483
557
Cu
54
Cl
0.006
3466.934
0.000
-3.393
-192.845
1730.483
558
Cu
54
Ar
0.007
3471.432
0.000
-0.008
-192.845
1730.483
559
Cu
54
H
0.007
3432.492
0.000
-2.559
-192.845
1730.483
560
Cu
54
He
0.007
3435.487
0.000
-0.003
-192.845
1730.483
561
Cu
54
Li
0.008
3438.424
0.000
-2.322
-192.845
1730.483
562
BeCu
54
0.008
3440.496
0.000
-2.589
-192.845
1730.483
563
Cu
54
B
0.008
3442.294
0.000
-4.498
-192.845
1730.483
564
Cu
54
C
0.008
3443.495
0.000
-5.161
-192.845
1730.483
565
Cu
54
N
0.005
3445.491
0.000
-3.931
-192.845
1730.483
566
Cu
54
O
0.005
3447.483
0.000
-5.094
-192.845
1730.483
567
Cu
54
F
0.006
3450.482
0.000
-4.236
-192.845
1730.483
568
Cu
54
Ne
0.007
3451.664
0.000
-0.008
-192.845
1730.483
569
Cu
54
Na
0.008
3454.474
0.000
-1.948
-192.845
1730.483
570
Cu
54
Mg
0.008
3455.789
0.000
-1.691
-192.845
1730.483
571
AlCu
54
0.007
3458.466
0.000
-3.201
-192.845
1730.483
572
Cu
54
Si
0.006
3459.569
0.000
-4.137
-192.845
1730.483
573
Cu
54
P
0.006
3462.458
0.000
-3.853
-192.845
1730.483
574
Cu
54
S
0.005
3463.544
0.000
-4.557
-192.845
1730.483
575
Cu
54
Cl
0.006
3466.934
0.000
-3.318
-192.845
1730.483
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