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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 426-450 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Energy
✕
426
Cu
54
Mg
-1.176
-191.772
427
AlCu
54
-2.620
-193.507
428
Cu
54
Si
-3.227
-194.649
429
Cu
54
P
-2.572
-195.052
430
Cu
54
S
-3.243
-194.780
431
Cu
54
Cl
-3.050
-193.885
432
Cu
54
Ar
0.020
-190.598
433
Cu
54
H
-2.300
-194.010
434
Cu
54
He
0.026
-190.564
435
Cu
54
Li
-2.057
-192.948
436
BeCu
54
-2.058
-192.689
437
Cu
54
B
-3.771
-194.711
438
Cu
54
C
-4.389
-196.228
439
Cu
54
N
-3.143
-196.860
440
Cu
54
O
-4.558
-196.683
441
Cu
54
F
-4.292
-195.308
442
Cu
54
Ne
0.022
-190.583
443
Cu
54
Na
-1.697
-192.514
444
Cu
54
Mg
-1.365
-191.961
445
AlCu
54
-2.893
-193.780
446
Cu
54
Si
-3.756
-195.179
447
Cu
54
P
-3.368
-195.849
448
Cu
54
S
-4.102
-195.639
449
Cu
54
Cl
-3.397
-194.232
450
Cu
54
Ar
0.021
-190.597
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