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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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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
distance
✕
Mass
✕
Energy
✕
526
BeCu
54
55
111
-0.793
-0.039
-195.504
1.451
3440.496
-195.504
527
Cu
54
B
55
111
0.375
-0.349
-197.683
1.151
3442.294
-197.683
528
Cu
54
C
55
111
0.645
-1.250
-199.306
0.969
3443.495
-199.306
529
Cu
54
N
55
111
0.716
-3.120
-199.897
0.961
3445.491
-199.897
530
Cu
54
O
55
111
0.779
-1.530
-199.470
1.074
3447.483
-199.470
531
Cu
54
F
55
111
0.691
-0.424
-197.506
1.412
3450.482
-197.506
532
Cu
54
Ne
55
111
-0.008
-0.013
-192.866
3.642
3451.664
-192.866
533
Cu
54
Na
55
111
-4.509
-0.225
-195.024
2.382
3454.474
-195.024
534
Cu
54
Mg
55
111
-2.586
-0.004
-194.558
2.028
3455.789
-194.558
535
AlCu
54
55
111
-0.999
-0.295
-196.341
1.816
3458.466
-196.341
536
Cu
54
Si
55
111
0.033
-0.830
-197.812
1.653
3459.569
-197.812
537
Cu
54
P
55
111
0.599
-1.890
-198.589
1.587
3462.458
-198.589
538
Cu
54
S
55
111
0.730
-0.945
-198.348
1.587
3463.544
-198.348
539
Cu
54
Cl
55
111
0.342
-0.243
-196.487
1.825
3466.934
-196.487
540
Cu
54
Ar
55
111
-0.060
-0.025
-192.878
3.872
3471.432
-192.878
541
Cu
54
H
55
111
0.018
-1.117
-196.520
0.924
3432.492
-196.520
542
Cu
54
He
55
111
-0.018
0.002
-192.846
3.741
3435.487
-192.846
543
Cu
54
Li
55
111
-3.363
-0.299
-195.476
2.030
3438.424
-195.476
544
BeCu
54
55
111
-0.802
-0.039
-195.497
1.445
3440.496
-195.497
545
Cu
54
B
55
111
0.352
-0.349
-197.667
1.126
3442.294
-197.667
546
Cu
54
C
55
111
0.620
-1.248
-199.261
0.945
3443.495
-199.261
547
Cu
54
N
55
111
0.718
-3.124
-199.816
0.958
3445.491
-199.816
548
Cu
54
O
55
111
0.820
-1.533
-199.380
1.094
3447.483
-199.380
549
Cu
54
F
55
111
0.747
-0.424
-197.474
1.440
3450.482
-197.474
550
Cu
54
Ne
55
111
-0.010
-0.013
-192.866
3.613
3451.664
-192.866
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