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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 526-550 out of 594
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Dipole_val
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
ads_E
✕
ads_site
✕
Maximum force
✕
Maximum stress
✕
slab_E
✕
526
BeCu
54
-0.039
-2.619
2h
0.010
0.008
-192.845
527
Cu
54
B
-0.349
-4.490
2h
0.005
0.006
-192.845
528
Cu
54
C
-1.250
-5.211
2h
0.009
0.006
-192.845
529
Cu
54
N
-3.120
-3.932
2h
0.005
0.005
-192.845
530
Cu
54
O
-1.530
-5.095
2h
0.013
0.005
-192.845
531
Cu
54
F
-0.424
-4.237
2h
0.010
0.006
-192.845
532
Cu
54
Ne
-0.013
-0.008
2h
0.010
0.007
-192.845
533
Cu
54
Na
-0.225
-1.954
2h
0.006
0.008
-192.845
534
Cu
54
Mg
-0.004
-1.709
2h
0.008
0.007
-192.845
535
AlCu
54
-0.295
-3.201
2h
0.008
0.007
-192.845
536
Cu
54
Si
-0.830
-4.137
2h
0.010
0.006
-192.845
537
Cu
54
P
-1.890
-3.854
2h
0.010
0.006
-192.845
538
Cu
54
S
-0.945
-4.558
2h
0.008
0.006
-192.845
539
Cu
54
Cl
-0.243
-3.399
2h
0.009
0.006
-192.845
540
Cu
54
Ar
-0.025
-0.007
2h
0.011
0.007
-192.845
541
Cu
54
H
-1.117
-2.558
3h
0.009
0.007
-192.845
542
Cu
54
He
0.002
-0.003
3h
0.009
0.007
-192.845
543
Cu
54
Li
-0.299
-2.332
3h
0.010
0.008
-192.845
544
BeCu
54
-0.039
-2.613
3h
0.010
0.007
-192.845
545
Cu
54
B
-0.349
-4.474
3h
0.005
0.006
-192.845
546
Cu
54
C
-1.248
-5.168
3h
0.009
0.005
-192.845
547
Cu
54
N
-3.124
-3.847
3h
0.009
0.005
-192.845
548
Cu
54
O
-1.533
-5.003
3h
0.010
0.006
-192.845
549
Cu
54
F
-0.424
-4.205
3h
0.010
0.006
-192.845
550
Cu
54
Ne
-0.013
-0.008
3h
0.010
0.007
-192.845
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