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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
Maximum force
✕
Maximum stress
✕
Energy
✕
526
BeCu
54
hecc
55
0.010
0.008
-195.504
527
Cu
54
B
hecc
55
0.005
0.006
-197.683
528
Cu
54
C
hecc
55
0.009
0.006
-199.306
529
Cu
54
N
hecc
55
0.005
0.005
-199.897
530
Cu
54
O
hecc
55
0.013
0.005
-199.470
531
Cu
54
F
hecc
55
0.010
0.006
-197.506
532
Cu
54
Ne
hecc
55
0.010
0.007
-192.866
533
Cu
54
Na
hecc
55
0.006
0.008
-195.024
534
Cu
54
Mg
hecc
55
0.008
0.007
-194.558
535
AlCu
54
hecc
55
0.008
0.007
-196.341
536
Cu
54
Si
hecc
55
0.010
0.006
-197.812
537
Cu
54
P
hecc
55
0.010
0.006
-198.589
538
Cu
54
S
hecc
55
0.008
0.006
-198.348
539
Cu
54
Cl
hecc
55
0.009
0.006
-196.487
540
Cu
54
Ar
hecc
55
0.011
0.007
-192.878
541
Cu
54
H
hecc
55
0.009
0.007
-196.520
542
Cu
54
He
hecc
55
0.009
0.007
-192.846
543
Cu
54
Li
hecc
55
0.010
0.008
-195.476
544
BeCu
54
hecc
55
0.010
0.007
-195.497
545
Cu
54
B
hecc
55
0.005
0.006
-197.667
546
Cu
54
C
hecc
55
0.009
0.005
-199.261
547
Cu
54
N
hecc
55
0.009
0.005
-199.816
548
Cu
54
O
hecc
55
0.010
0.006
-199.380
549
Cu
54
F
hecc
55
0.010
0.006
-197.474
550
Cu
54
Ne
hecc
55
0.010
0.007
-192.866
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