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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
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200
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ID
✕
Formula
✕
Magnetic moment
✕
Mass
✕
Maximum stress
✕
ads_E
✕
ads_site
✕
551
Cu
54
Na
-0.000
3454.474
0.008
-1.954
3h
552
Cu
54
Mg
-0.000
3455.789
0.007
-1.707
3h
553
AlCu
54
0.000
3458.466
0.007
-3.184
3h
554
Cu
54
Si
0.000
3459.569
0.006
-4.102
3h
555
Cu
54
P
0.000
3462.458
0.006
-3.815
3h
556
Cu
54
S
0.000
3463.544
0.006
-4.518
3h
557
Cu
54
Cl
-0.000
3466.934
0.006
-3.393
3h
558
Cu
54
Ar
0.000
3471.432
0.007
-0.008
3h
559
Cu
54
H
-0.000
3432.492
0.007
-2.559
1b
560
Cu
54
He
0.000
3435.487
0.007
-0.003
1b
561
Cu
54
Li
0.000
3438.424
0.008
-2.322
1b
562
BeCu
54
-0.000
3440.496
0.008
-2.589
1b
563
Cu
54
B
0.000
3442.294
0.008
-4.498
1b
564
Cu
54
C
0.000
3443.495
0.008
-5.161
1b
565
Cu
54
N
-0.000
3445.491
0.005
-3.931
1b
566
Cu
54
O
-0.000
3447.483
0.005
-5.094
1b
567
Cu
54
F
0.000
3450.482
0.006
-4.236
1b
568
Cu
54
Ne
0.000
3451.664
0.007
-0.008
1b
569
Cu
54
Na
-0.000
3454.474
0.008
-1.948
1b
570
Cu
54
Mg
0.000
3455.789
0.008
-1.691
1b
571
AlCu
54
0.000
3458.466
0.007
-3.201
1b
572
Cu
54
Si
-0.000
3459.569
0.006
-4.137
1b
573
Cu
54
P
-0.000
3462.458
0.006
-3.853
1b
574
Cu
54
S
-0.000
3463.544
0.005
-4.557
1b
575
Cu
54
Cl
0.000
3466.934
0.006
-3.318
1b
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