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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 401-425 out of 594
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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)
Maximum force (fmax)
Magnetic moment (magmom)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
401
Cu
54
B
0.409
402
Cu
54
C
0.260
403
Cu
54
N
0.399
404
Cu
54
O
0.772
405
Cu
54
F
1.238
406
Cu
54
Ne
3.499
407
Cu
54
Na
2.267
408
Cu
54
Mg
1.901
409
AlCu
54
1.591
410
Cu
54
Si
1.362
411
Cu
54
P
1.257
412
Cu
54
S
1.315
413
Cu
54
Cl
1.658
414
Cu
54
Ar
3.861
415
Cu
54
H
-1.518
416
Cu
54
He
-3.693
417
Cu
54
Li
-2.075
418
BeCu
54
-1.654
419
Cu
54
B
-1.644
420
Cu
54
C
-1.452
421
Cu
54
N
-1.469
422
Cu
54
O
-1.625
423
Cu
54
F
-1.844
424
Cu
54
Ne
-3.509
425
Cu
54
Na
-2.401
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