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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 476-500 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)
distance
Total energy (energy)
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
✕
Maximum force
✕
Calculator
✕
476
Cu
72
O
0.009
vasp
477
Cu
72
F
0.005
vasp
478
Cu
72
Ne
0.009
vasp
479
Cu
72
Na
0.008
vasp
480
Cu
72
Mg
0.009
vasp
481
AlCu
72
0.007
vasp
482
Cu
72
Si
0.009
vasp
483
Cu
72
P
0.006
vasp
484
Cu
72
S
0.008
vasp
485
Cu
72
Cl
0.009
vasp
486
Cu
72
Ar
0.007
vasp
487
Cu
72
H
0.007
vasp
488
Cu
72
He
0.009
vasp
489
Cu
72
Li
0.009
vasp
490
BeCu
72
0.007
vasp
491
Cu
72
B
0.010
vasp
492
Cu
72
C
0.009
vasp
493
Cu
72
N
0.007
vasp
494
Cu
72
O
0.009
vasp
495
Cu
72
F
0.008
vasp
496
Cu
72
Ne
0.009
vasp
497
Cu
72
Na
0.005
vasp
498
Cu
72
Mg
0.010
vasp
499
AlCu
72
0.005
vasp
500
Cu
72
Si
0.006
vasp
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