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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 76-100 out of 594
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Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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)
Rows: 25
10
25
50
100
200
Formula
✕
ads_site
✕
Magnetic moment
✕
distance
✕
atom_E
✕
Volume
✕
Au
72
Be
3b
0.000
0.376
-0.039
3649.858
Au
72
B
3b
0.000
0.004
-0.349
3649.858
Au
72
C
3b
0.000
-0.057
-1.248
3649.858
Au
72
N
3b
0.000
1.019
-3.124
3649.858
Au
72
O
3b
-0.000
1.128
-1.533
3649.858
Au
72
F
3b
0.000
1.287
-0.424
3649.858
Au
72
Ne
3b
0.000
3.219
-0.013
3649.858
Au
72
Na
3b
-0.000
1.783
-0.225
3649.858
Au
72
Mg
3b
-0.000
1.048
-0.004
3649.858
AlAu
72
3b
0.000
0.555
-0.295
3649.858
Au
72
Si
3b
-0.000
0.496
-0.830
3649.858
Au
72
P
3b
-0.000
0.638
-1.888
3649.858
Au
72
S
3b
-0.000
1.456
-0.945
3649.858
Au
72
Cl
3b
-0.000
1.702
-0.243
3649.858
Au
72
Ar
3b
-0.000
3.199
-0.025
3649.858
Au
72
H
1b
0.000
1.011
-1.117
3649.858
Au
72
He
1b
0.000
3.531
0.002
3649.858
Au
72
Li
1b
-0.000
2.014
-0.299
3649.858
Au
72
Be
1b
-0.000
0.794
-0.039
3649.858
Au
72
B
1b
-0.000
-1.286
-0.349
3649.858
Au
72
C
1b
-0.000
0.883
-1.248
3649.858
Au
72
N
1b
0.000
1.085
-3.124
3649.858
Au
72
O
1b
-0.000
1.199
-1.533
3649.858
Au
72
F
1b
-0.000
1.545
-0.424
3649.858
Au
72
Ne
1b
-0.000
3.558
-0.013
3649.858
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