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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)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Charge
✕
Maximum stress
✕
distance
✕
Energy
✕
Age
✕
526
BeCu
54
0.000
0.000
0.008
1.451
-195.504
15M
527
Cu
54
B
-0.000
0.000
0.006
1.151
-197.683
15M
528
Cu
54
C
-0.000
0.000
0.006
0.969
-199.306
15M
529
Cu
54
N
-0.000
0.000
0.005
0.961
-199.897
15M
530
Cu
54
O
-0.000
0.000
0.005
1.074
-199.470
15M
531
Cu
54
F
0.000
0.000
0.006
1.412
-197.506
15M
532
Cu
54
Ne
-0.000
0.000
0.007
3.642
-192.866
15M
533
Cu
54
Na
0.000
0.000
0.008
2.382
-195.024
15M
534
Cu
54
Mg
-0.000
0.000
0.007
2.028
-194.558
15M
535
AlCu
54
-0.000
0.000
0.007
1.816
-196.341
15M
536
Cu
54
Si
-0.000
0.000
0.006
1.653
-197.812
15M
537
Cu
54
P
-0.000
0.000
0.006
1.587
-198.589
15M
538
Cu
54
S
-0.000
0.000
0.006
1.587
-198.348
15M
539
Cu
54
Cl
-0.000
0.000
0.006
1.825
-196.487
15M
540
Cu
54
Ar
0.000
0.000
0.007
3.872
-192.878
15M
541
Cu
54
H
-0.000
0.000
0.007
0.924
-196.520
15M
542
Cu
54
He
-0.000
0.000
0.007
3.741
-192.846
15M
543
Cu
54
Li
0.000
0.000
0.008
2.030
-195.476
15M
544
BeCu
54
0.000
0.000
0.007
1.445
-195.497
15M
545
Cu
54
B
0.000
0.000
0.006
1.126
-197.667
15M
546
Cu
54
C
-0.000
0.000
0.005
0.945
-199.261
15M
547
Cu
54
N
0.000
0.000
0.005
0.958
-199.816
15M
548
Cu
54
O
0.000
0.000
0.006
1.094
-199.380
15M
549
Cu
54
F
0.000
0.000
0.006
1.440
-197.474
15M
550
Cu
54
Ne
0.000
0.000
0.007
3.613
-192.866
15M
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