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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 576-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
576
Cu
54
Ar
-0.025
577
Cu
54
H
-1.117
578
Cu
54
He
0.002
579
Cu
54
Li
-0.299
580
BeCu
54
-0.039
581
Cu
54
B
-0.349
582
Cu
54
C
-1.248
583
Cu
54
N
-3.124
584
Cu
54
O
-1.533
585
Cu
54
F
-0.424
586
Cu
54
Ne
-0.013
587
Cu
54
Na
-0.225
588
Cu
54
Mg
-0.004
589
AlCu
54
-0.295
590
Cu
54
Si
-0.830
591
Cu
54
P
-1.888
592
Cu
54
S
-0.945
593
Cu
54
Cl
-0.243
594
Cu
54
Ar
-0.025
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