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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 551-8 out of 8
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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
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
551
Cu
54
Na
-195.024
552
Cu
54
Mg
-194.556
553
AlCu
54
-196.324
554
Cu
54
Si
-197.777
555
Cu
54
P
-198.547
556
Cu
54
S
-198.308
557
Cu
54
Cl
-196.481
558
Cu
54
Ar
-192.878
559
Cu
54
H
-196.523
560
Cu
54
He
-192.846
561
Cu
54
Li
-195.466
562
BeCu
54
-195.474
563
Cu
54
B
-197.691
564
Cu
54
C
-199.256
565
Cu
54
N
-199.896
566
Cu
54
O
-199.469
567
Cu
54
F
-197.505
568
Cu
54
Ne
-192.866
569
Cu
54
Na
-195.018
570
Cu
54
Mg
-194.540
571
AlCu
54
-196.341
572
Cu
54
Si
-197.812
573
Cu
54
P
-198.588
574
Cu
54
S
-198.347
575
Cu
54
Cl
-196.406
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