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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_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Energy
✕
PBC
✕
Mass
✕
526
BeCu
54
15M
-195.504
TTT
3440.496
527
Cu
54
B
15M
-197.683
TTT
3442.294
528
Cu
54
C
15M
-199.306
TTT
3443.495
529
Cu
54
N
15M
-199.897
TTT
3445.491
530
Cu
54
O
15M
-199.470
TTT
3447.483
531
Cu
54
F
15M
-197.506
TTT
3450.482
532
Cu
54
Ne
15M
-192.866
TTT
3451.664
533
Cu
54
Na
15M
-195.024
TTT
3454.474
534
Cu
54
Mg
15M
-194.558
TTT
3455.789
535
AlCu
54
15M
-196.341
TTT
3458.466
536
Cu
54
Si
15M
-197.812
TTT
3459.569
537
Cu
54
P
15M
-198.589
TTT
3462.458
538
Cu
54
S
15M
-198.348
TTT
3463.544
539
Cu
54
Cl
15M
-196.487
TTT
3466.934
540
Cu
54
Ar
15M
-192.878
TTT
3471.432
541
Cu
54
H
15M
-196.520
TTT
3432.492
542
Cu
54
He
15M
-192.846
TTT
3435.487
543
Cu
54
Li
15M
-195.476
TTT
3438.424
544
BeCu
54
15M
-195.497
TTT
3440.496
545
Cu
54
B
15M
-197.667
TTT
3442.294
546
Cu
54
C
15M
-199.261
TTT
3443.495
547
Cu
54
N
15M
-199.816
TTT
3445.491
548
Cu
54
O
15M
-199.380
TTT
3447.483
549
Cu
54
F
15M
-197.474
TTT
3450.482
550
Cu
54
Ne
15M
-192.866
TTT
3451.664
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