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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 551-575 out of 594
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Dipole_val
ads_E
Time since creation (age)
Net charge in unit cell (charge)
distance
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
atom_E
✕
Calculator
✕
ads_site
✕
Maximum stress
✕
551
Cu
54
Na
-0.225
vasp
3h
0.008
552
Cu
54
Mg
-0.004
vasp
3h
0.007
553
AlCu
54
-0.295
vasp
3h
0.007
554
Cu
54
Si
-0.830
vasp
3h
0.006
555
Cu
54
P
-1.888
vasp
3h
0.006
556
Cu
54
S
-0.945
vasp
3h
0.006
557
Cu
54
Cl
-0.243
vasp
3h
0.006
558
Cu
54
Ar
-0.025
vasp
3h
0.007
559
Cu
54
H
-1.120
vasp
1b
0.007
560
Cu
54
He
0.002
vasp
1b
0.007
561
Cu
54
Li
-0.299
vasp
1b
0.008
562
BeCu
54
-0.039
vasp
1b
0.008
563
Cu
54
B
-0.349
vasp
1b
0.008
564
Cu
54
C
-1.250
vasp
1b
0.008
565
Cu
54
N
-3.120
vasp
1b
0.005
566
Cu
54
O
-1.530
vasp
1b
0.005
567
Cu
54
F
-0.424
vasp
1b
0.006
568
Cu
54
Ne
-0.013
vasp
1b
0.007
569
Cu
54
Na
-0.225
vasp
1b
0.008
570
Cu
54
Mg
-0.004
vasp
1b
0.008
571
AlCu
54
-0.295
vasp
1b
0.007
572
Cu
54
Si
-0.830
vasp
1b
0.006
573
Cu
54
P
-1.890
vasp
1b
0.006
574
Cu
54
S
-0.945
vasp
1b
0.005
575
Cu
54
Cl
-0.243
vasp
1b
0.006
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