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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
atom_E
✕
Maximum stress
✕
Calculator
✕
Mass
✕
PBC
✕
576
Cu
54
Ar
-0.025
0.007
vasp
3471.432
TTT
577
Cu
54
H
-1.117
0.007
vasp
3432.492
TTT
578
Cu
54
He
0.002
0.007
vasp
3435.487
TTT
579
Cu
54
Li
-0.299
0.008
vasp
3438.424
TTT
580
BeCu
54
-0.039
0.008
vasp
3440.496
TTT
581
Cu
54
B
-0.349
0.007
vasp
3442.294
TTT
582
Cu
54
C
-1.248
0.008
vasp
3443.495
TTT
583
Cu
54
N
-3.124
0.007
vasp
3445.491
TTT
584
Cu
54
O
-1.533
0.007
vasp
3447.483
TTT
585
Cu
54
F
-0.424
0.006
vasp
3450.482
TTT
586
Cu
54
Ne
-0.013
0.007
vasp
3451.664
TTT
587
Cu
54
Na
-0.225
0.008
vasp
3454.474
TTT
588
Cu
54
Mg
-0.004
0.008
vasp
3455.789
TTT
589
AlCu
54
-0.295
0.007
vasp
3458.466
TTT
590
Cu
54
Si
-0.830
0.008
vasp
3459.569
TTT
591
Cu
54
P
-1.888
0.008
vasp
3462.458
TTT
592
Cu
54
S
-0.945
0.008
vasp
3463.544
TTT
593
Cu
54
Cl
-0.243
0.006
vasp
3466.934
TTT
594
Cu
54
Ar
-0.025
0.007
vasp
3471.432
TTT
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