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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 526-8 out of 8
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
distance
✕
Mass
✕
Magnetic moment
✕
Dipole_val
✕
str_E
✕
526
BeCu
54
1.451
3440.496
0.000
-0.793
-195.504
527
Cu
54
B
1.151
3442.294
-0.000
0.375
-197.683
528
Cu
54
C
0.969
3443.495
-0.000
0.645
-199.306
529
Cu
54
N
0.961
3445.491
-0.000
0.716
-199.897
530
Cu
54
O
1.074
3447.483
-0.000
0.779
-199.470
531
Cu
54
F
1.412
3450.482
0.000
0.691
-197.506
532
Cu
54
Ne
3.642
3451.664
-0.000
-0.008
-192.866
533
Cu
54
Na
2.382
3454.474
0.000
-4.509
-195.024
534
Cu
54
Mg
2.028
3455.789
-0.000
-2.586
-194.558
535
AlCu
54
1.816
3458.466
-0.000
-0.999
-196.341
536
Cu
54
Si
1.653
3459.569
-0.000
0.033
-197.812
537
Cu
54
P
1.587
3462.458
-0.000
0.599
-198.589
538
Cu
54
S
1.587
3463.544
-0.000
0.730
-198.348
539
Cu
54
Cl
1.825
3466.934
-0.000
0.342
-196.487
540
Cu
54
Ar
3.872
3471.432
0.000
-0.060
-192.878
541
Cu
54
H
0.924
3432.492
-0.000
0.018
-196.520
542
Cu
54
He
3.741
3435.487
-0.000
-0.018
-192.846
543
Cu
54
Li
2.030
3438.424
0.000
-3.363
-195.476
544
BeCu
54
1.445
3440.496
0.000
-0.802
-195.497
545
Cu
54
B
1.126
3442.294
0.000
0.352
-197.667
546
Cu
54
C
0.945
3443.495
-0.000
0.620
-199.261
547
Cu
54
N
0.958
3445.491
0.000
0.718
-199.816
548
Cu
54
O
1.094
3447.483
0.000
0.820
-199.380
549
Cu
54
F
1.440
3450.482
0.000
0.747
-197.474
550
Cu
54
Ne
3.613
3451.664
0.000
-0.010
-192.866
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