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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 551-575 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Mass
✕
PBC
✕
Number of atoms
✕
Dipole_val
✕
Energy
✕
551
Cu
54
Na
1730.483
3454.474
TTT
55
-4.502
-195.024
552
Cu
54
Mg
1730.483
3455.789
TTT
55
-2.595
-194.556
553
AlCu
54
1730.483
3458.466
TTT
55
-1.006
-196.324
554
Cu
54
Si
1730.483
3459.569
TTT
55
0.043
-197.777
555
Cu
54
P
1730.483
3462.458
TTT
55
0.624
-198.547
556
Cu
54
S
1730.483
3463.544
TTT
55
0.764
-198.308
557
Cu
54
Cl
1730.483
3466.934
TTT
55
0.388
-196.481
558
Cu
54
Ar
1730.483
3471.432
TTT
55
-0.053
-192.878
559
Cu
54
H
1730.483
3432.492
TTT
55
0.014
-196.523
560
Cu
54
He
1730.483
3435.487
TTT
55
-0.017
-192.846
561
Cu
54
Li
1730.483
3438.424
TTT
55
-3.370
-195.466
562
BeCu
54
1730.483
3440.496
TTT
55
-0.736
-195.474
563
Cu
54
B
1730.483
3442.294
TTT
55
0.322
-197.691
564
Cu
54
C
1730.483
3443.495
TTT
55
0.460
-199.256
565
Cu
54
N
1730.483
3445.491
TTT
55
0.716
-199.896
566
Cu
54
O
1730.483
3447.483
TTT
55
0.781
-199.469
567
Cu
54
F
1730.483
3450.482
TTT
55
0.687
-197.505
568
Cu
54
Ne
1730.483
3451.664
TTT
55
-0.008
-192.866
569
Cu
54
Na
1730.483
3454.474
TTT
55
-4.513
-195.018
570
Cu
54
Mg
1730.483
3455.789
TTT
55
-2.577
-194.540
571
AlCu
54
1730.483
3458.466
TTT
55
-0.999
-196.341
572
Cu
54
Si
1730.483
3459.569
TTT
55
0.034
-197.812
573
Cu
54
P
1730.483
3462.458
TTT
55
0.602
-198.588
574
Cu
54
S
1730.483
3463.544
TTT
55
0.738
-198.347
575
Cu
54
Cl
1730.483
3466.934
TTT
55
0.581
-196.406
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