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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
✕
ads_site
✕
Maximum stress
✕
Maximum force
✕
Magnetic moment
✕
501
Cu
72
P
1b
0.009
0.007
0.000
502
Cu
72
S
1b
0.008
0.005
0.000
503
Cu
72
Cl
1b
0.009
0.009
0.000
504
Cu
72
Ar
1b
0.009
0.011
0.000
505
Cu
72
H
0t
0.009
0.006
-0.000
506
Cu
72
He
0t
0.010
0.009
0.000
507
Cu
72
Li
0t
0.010
0.004
-0.000
508
BeCu
72
0t
0.009
0.013
-0.000
509
Cu
72
B
0t
0.010
0.008
-0.000
510
Cu
72
C
0t
0.010
0.010
-0.000
511
Cu
72
N
0t
0.010
0.009
-0.006
512
Cu
72
O
0t
0.009
0.007
0.000
513
Cu
72
F
0t
0.009
0.010
0.000
514
Cu
72
Ne
0t
0.010
0.007
-0.000
515
Cu
72
Na
0t
0.010
0.009
-0.000
516
Cu
72
Mg
0t
0.009
0.006
-0.000
517
AlCu
72
0t
0.010
0.010
-0.000
518
Cu
72
Si
0t
0.010
0.013
-0.000
519
Cu
72
P
0t
0.010
0.008
-0.000
520
Cu
72
S
0t
0.009
0.009
-0.000
521
Cu
72
Cl
0t
0.009
0.006
-0.000
522
Cu
72
Ar
0t
0.010
0.008
0.000
523
Cu
54
H
2h
0.007
0.005
-0.000
524
Cu
54
He
2h
0.007
0.010
-0.000
525
Cu
54
Li
2h
0.008
0.006
0.000
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