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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 401-18 out of 18
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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)
distance
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
✕
Energy
✕
401
Cu
54
B
-196.413
402
Cu
54
C
-198.094
403
Cu
54
N
-198.315
404
Cu
54
O
-197.510
405
Cu
54
F
-195.280
406
Cu
54
Ne
-190.583
407
Cu
54
Na
-192.606
408
Cu
54
Mg
-192.244
409
AlCu
54
-194.270
410
Cu
54
Si
-196.035
411
Cu
54
P
-196.947
412
Cu
54
S
-196.572
413
Cu
54
Cl
-194.313
414
Cu
54
Ar
-190.598
415
Cu
54
H
-193.516
416
Cu
54
He
-190.564
417
Cu
54
Li
-192.826
418
BeCu
54
-192.219
419
Cu
54
B
-193.850
420
Cu
54
C
-194.969
421
Cu
54
N
-195.399
422
Cu
54
O
-195.460
423
Cu
54
F
-194.882
424
Cu
54
Ne
-190.583
425
Cu
54
Na
-192.439
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