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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 501-31 out of 31
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Magnetic moment
✕
distance
✕
501
Cu
72
P
0.007
2163.104
0.000
0.877
502
Cu
72
S
0.005
2163.104
0.000
0.983
503
Cu
72
Cl
0.009
2163.104
0.000
1.583
504
Cu
72
Ar
0.011
2163.104
0.000
3.561
505
Cu
72
H
0.006
2163.104
-0.000
1.515
506
Cu
72
He
0.009
2163.104
0.000
3.582
507
Cu
72
Li
0.004
2163.104
-0.000
2.095
508
BeCu
72
0.013
2163.104
-0.000
1.719
509
Cu
72
B
0.008
2163.104
-0.000
1.699
510
Cu
72
C
0.010
2163.104
-0.000
1.526
511
Cu
72
N
0.009
2163.104
-0.006
1.504
512
Cu
72
O
0.007
2163.104
0.000
1.636
513
Cu
72
F
0.010
2163.104
0.000
1.828
514
Cu
72
Ne
0.007
2163.104
-0.000
3.441
515
Cu
72
Na
0.009
2163.104
-0.000
2.422
516
Cu
72
Mg
0.006
2163.104
-0.000
2.196
517
AlCu
72
0.010
2163.104
-0.000
2.110
518
Cu
72
Si
0.013
2163.104
-0.000
1.718
519
Cu
72
P
0.008
2163.104
-0.000
1.495
520
Cu
72
S
0.009
2163.104
-0.000
1.748
521
Cu
72
Cl
0.006
2163.104
-0.000
2.147
522
Cu
72
Ar
0.008
2163.104
0.000
3.547
523
Cu
54
H
0.005
1730.483
-0.000
0.915
524
Cu
54
He
0.010
1730.483
-0.000
3.701
525
Cu
54
Li
0.006
1730.483
0.000
2.029
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