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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_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
atom_E
✕
ads_E
✕
Mass
✕
526
BeCu
54
-0.039
-2.619
3440.496
527
Cu
54
B
-0.349
-4.490
3442.294
528
Cu
54
C
-1.250
-5.211
3443.495
529
Cu
54
N
-3.120
-3.932
3445.491
530
Cu
54
O
-1.530
-5.095
3447.483
531
Cu
54
F
-0.424
-4.237
3450.482
532
Cu
54
Ne
-0.013
-0.008
3451.664
533
Cu
54
Na
-0.225
-1.954
3454.474
534
Cu
54
Mg
-0.004
-1.709
3455.789
535
AlCu
54
-0.295
-3.201
3458.466
536
Cu
54
Si
-0.830
-4.137
3459.569
537
Cu
54
P
-1.890
-3.854
3462.458
538
Cu
54
S
-0.945
-4.558
3463.544
539
Cu
54
Cl
-0.243
-3.399
3466.934
540
Cu
54
Ar
-0.025
-0.007
3471.432
541
Cu
54
H
-1.117
-2.558
3432.492
542
Cu
54
He
0.002
-0.003
3435.487
543
Cu
54
Li
-0.299
-2.332
3438.424
544
BeCu
54
-0.039
-2.613
3440.496
545
Cu
54
B
-0.349
-4.474
3442.294
546
Cu
54
C
-1.248
-5.168
3443.495
547
Cu
54
N
-3.124
-3.847
3445.491
548
Cu
54
O
-1.533
-5.003
3447.483
549
Cu
54
F
-0.424
-4.205
3450.482
550
Cu
54
Ne
-0.013
-0.008
3451.664
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