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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_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)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
ads_E
✕
slab_E
✕
atom_E
✕
PBC
✕
Mass
✕
576
Cu
54
Ar
-0.009
-192.845
-0.025
TTT
3471.432
577
Cu
54
H
-1.923
-192.845
-1.117
TTT
3432.492
578
Cu
54
He
-0.003
-192.845
0.002
TTT
3435.487
579
Cu
54
Li
-2.222
-192.845
-0.299
TTT
3438.424
580
BeCu
54
-1.956
-192.845
-0.039
TTT
3440.496
581
Cu
54
B
-3.063
-192.845
-0.349
TTT
3442.294
582
Cu
54
C
-3.219
-192.845
-1.248
TTT
3443.495
583
Cu
54
N
-1.739
-192.845
-3.124
TTT
3445.491
584
Cu
54
O
-3.329
-192.845
-1.533
TTT
3447.483
585
Cu
54
F
-3.771
-192.845
-0.424
TTT
3450.482
586
Cu
54
Ne
-0.007
-192.845
-0.013
TTT
3451.664
587
Cu
54
Na
-1.898
-192.845
-0.225
TTT
3454.474
588
Cu
54
Mg
-1.504
-192.845
-0.004
TTT
3455.789
589
AlCu
54
-2.799
-192.845
-0.295
TTT
3458.466
590
Cu
54
Si
-3.467
-192.845
-0.830
TTT
3459.569
591
Cu
54
P
-2.813
-192.845
-1.888
TTT
3462.458
592
Cu
54
S
-3.363
-192.845
-0.945
TTT
3463.544
593
Cu
54
Cl
-2.991
-192.845
-0.243
TTT
3466.934
594
Cu
54
Ar
-0.007
-192.845
-0.025
TTT
3471.432
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