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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
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
distance
✕
Mass
✕
PBC
✕
plane_index
✕
Maximum stress
✕
526
BeCu
54
hecc
1.451
3440.496
TTT
111
0.008
527
Cu
54
B
hecc
1.151
3442.294
TTT
111
0.006
528
Cu
54
C
hecc
0.969
3443.495
TTT
111
0.006
529
Cu
54
N
hecc
0.961
3445.491
TTT
111
0.005
530
Cu
54
O
hecc
1.074
3447.483
TTT
111
0.005
531
Cu
54
F
hecc
1.412
3450.482
TTT
111
0.006
532
Cu
54
Ne
hecc
3.642
3451.664
TTT
111
0.007
533
Cu
54
Na
hecc
2.382
3454.474
TTT
111
0.008
534
Cu
54
Mg
hecc
2.028
3455.789
TTT
111
0.007
535
AlCu
54
hecc
1.816
3458.466
TTT
111
0.007
536
Cu
54
Si
hecc
1.653
3459.569
TTT
111
0.006
537
Cu
54
P
hecc
1.587
3462.458
TTT
111
0.006
538
Cu
54
S
hecc
1.587
3463.544
TTT
111
0.006
539
Cu
54
Cl
hecc
1.825
3466.934
TTT
111
0.006
540
Cu
54
Ar
hecc
3.872
3471.432
TTT
111
0.007
541
Cu
54
H
hecc
0.924
3432.492
TTT
111
0.007
542
Cu
54
He
hecc
3.741
3435.487
TTT
111
0.007
543
Cu
54
Li
hecc
2.030
3438.424
TTT
111
0.008
544
BeCu
54
hecc
1.445
3440.496
TTT
111
0.007
545
Cu
54
B
hecc
1.126
3442.294
TTT
111
0.006
546
Cu
54
C
hecc
0.945
3443.495
TTT
111
0.005
547
Cu
54
N
hecc
0.958
3445.491
TTT
111
0.005
548
Cu
54
O
hecc
1.094
3447.483
TTT
111
0.006
549
Cu
54
F
hecc
1.440
3450.482
TTT
111
0.006
550
Cu
54
Ne
hecc
3.613
3451.664
TTT
111
0.007
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