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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 426-450 out of 594
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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)
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
✕
Magnetic moment
✕
atom_E
✕
426
Cu
54
Mg
-0.000
-0.004
427
AlCu
54
-0.000
-0.295
428
Cu
54
Si
-0.000
-0.830
429
Cu
54
P
-0.000
-1.888
430
Cu
54
S
-0.000
-0.945
431
Cu
54
Cl
0.000
-0.243
432
Cu
54
Ar
0.000
-0.025
433
Cu
54
H
-0.000
-1.117
434
Cu
54
He
-0.000
0.002
435
Cu
54
Li
-0.000
-0.299
436
BeCu
54
-0.000
-0.039
437
Cu
54
B
-0.000
-0.349
438
Cu
54
C
-0.000
-1.248
439
Cu
54
N
0.000
-3.124
440
Cu
54
O
0.000
-1.533
441
Cu
54
F
-0.000
-0.424
442
Cu
54
Ne
-0.000
-0.013
443
Cu
54
Na
0.000
-0.225
444
Cu
54
Mg
0.000
-0.004
445
AlCu
54
-0.000
-0.295
446
Cu
54
Si
-0.000
-0.830
447
Cu
54
P
-0.000
-1.888
448
Cu
54
S
-0.000
-0.945
449
Cu
54
Cl
-0.000
-0.243
450
Cu
54
Ar
-0.000
-0.025
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