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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 526-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Dipole_val
✕
PBC
✕
distance
✕
Maximum stress
✕
Magnetic moment
✕
Username
✕
526
BeCu
54
-0.793
TTT
1.451
0.008
0.000
hecc
527
Cu
54
B
0.375
TTT
1.151
0.006
-0.000
hecc
528
Cu
54
C
0.645
TTT
0.969
0.006
-0.000
hecc
529
Cu
54
N
0.716
TTT
0.961
0.005
-0.000
hecc
530
Cu
54
O
0.779
TTT
1.074
0.005
-0.000
hecc
531
Cu
54
F
0.691
TTT
1.412
0.006
0.000
hecc
532
Cu
54
Ne
-0.008
TTT
3.642
0.007
-0.000
hecc
533
Cu
54
Na
-4.509
TTT
2.382
0.008
0.000
hecc
534
Cu
54
Mg
-2.586
TTT
2.028
0.007
-0.000
hecc
535
AlCu
54
-0.999
TTT
1.816
0.007
-0.000
hecc
536
Cu
54
Si
0.033
TTT
1.653
0.006
-0.000
hecc
537
Cu
54
P
0.599
TTT
1.587
0.006
-0.000
hecc
538
Cu
54
S
0.730
TTT
1.587
0.006
-0.000
hecc
539
Cu
54
Cl
0.342
TTT
1.825
0.006
-0.000
hecc
540
Cu
54
Ar
-0.060
TTT
3.872
0.007
0.000
hecc
541
Cu
54
H
0.018
TTT
0.924
0.007
-0.000
hecc
542
Cu
54
He
-0.018
TTT
3.741
0.007
-0.000
hecc
543
Cu
54
Li
-3.363
TTT
2.030
0.008
0.000
hecc
544
BeCu
54
-0.802
TTT
1.445
0.007
0.000
hecc
545
Cu
54
B
0.352
TTT
1.126
0.006
0.000
hecc
546
Cu
54
C
0.620
TTT
0.945
0.005
-0.000
hecc
547
Cu
54
N
0.718
TTT
0.958
0.005
0.000
hecc
548
Cu
54
O
0.820
TTT
1.094
0.006
0.000
hecc
549
Cu
54
F
0.747
TTT
1.440
0.006
0.000
hecc
550
Cu
54
Ne
-0.010
TTT
3.613
0.007
0.000
hecc
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