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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)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Number of atoms
✕
str_E
✕
526
BeCu
54
-0.793
55
-195.504
527
Cu
54
B
0.375
55
-197.683
528
Cu
54
C
0.645
55
-199.306
529
Cu
54
N
0.716
55
-199.897
530
Cu
54
O
0.779
55
-199.470
531
Cu
54
F
0.691
55
-197.506
532
Cu
54
Ne
-0.008
55
-192.866
533
Cu
54
Na
-4.509
55
-195.024
534
Cu
54
Mg
-2.586
55
-194.558
535
AlCu
54
-0.999
55
-196.341
536
Cu
54
Si
0.033
55
-197.812
537
Cu
54
P
0.599
55
-198.589
538
Cu
54
S
0.730
55
-198.348
539
Cu
54
Cl
0.342
55
-196.487
540
Cu
54
Ar
-0.060
55
-192.878
541
Cu
54
H
0.018
55
-196.520
542
Cu
54
He
-0.018
55
-192.846
543
Cu
54
Li
-3.363
55
-195.476
544
BeCu
54
-0.802
55
-195.497
545
Cu
54
B
0.352
55
-197.667
546
Cu
54
C
0.620
55
-199.261
547
Cu
54
N
0.718
55
-199.816
548
Cu
54
O
0.820
55
-199.380
549
Cu
54
F
0.747
55
-197.474
550
Cu
54
Ne
-0.010
55
-192.866
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