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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
plane_index
✕
distance
✕
Volume
✕
Calculator
✕
501
Cu
72
P
4606.286
110
0.877
2163.104
vasp
502
Cu
72
S
4607.372
110
0.983
2163.104
vasp
503
Cu
72
Cl
4610.762
110
1.583
2163.104
vasp
504
Cu
72
Ar
4615.260
110
3.561
2163.104
vasp
505
Cu
72
H
4576.320
110
1.515
2163.104
vasp
506
Cu
72
He
4579.315
110
3.582
2163.104
vasp
507
Cu
72
Li
4582.252
110
2.095
2163.104
vasp
508
BeCu
72
4584.324
110
1.719
2163.104
vasp
509
Cu
72
B
4586.122
110
1.699
2163.104
vasp
510
Cu
72
C
4587.323
110
1.526
2163.104
vasp
511
Cu
72
N
4589.319
110
1.504
2163.104
vasp
512
Cu
72
O
4591.311
110
1.636
2163.104
vasp
513
Cu
72
F
4594.310
110
1.828
2163.104
vasp
514
Cu
72
Ne
4595.492
110
3.441
2163.104
vasp
515
Cu
72
Na
4598.302
110
2.422
2163.104
vasp
516
Cu
72
Mg
4599.617
110
2.196
2163.104
vasp
517
AlCu
72
4602.294
110
2.110
2163.104
vasp
518
Cu
72
Si
4603.397
110
1.718
2163.104
vasp
519
Cu
72
P
4606.286
110
1.495
2163.104
vasp
520
Cu
72
S
4607.372
110
1.748
2163.104
vasp
521
Cu
72
Cl
4610.762
110
2.147
2163.104
vasp
522
Cu
72
Ar
4615.260
110
3.547
2163.104
vasp
523
Cu
54
H
3432.492
111
0.915
1730.483
vasp
524
Cu
54
He
3435.487
111
3.701
1730.483
vasp
525
Cu
54
Li
3438.424
111
2.029
1730.483
vasp
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