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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 51-75 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
distance
✕
slab_E
✕
Charge
✕
ads_E
✕
51
Au
54
P
0.011
2.068
-165.064
0.000
-1.663
52
Au
54
S
0.011
2.223
-165.064
0.000
-2.279
53
Au
54
Cl
0.010
2.348
-165.064
0.000
-2.402
54
Au
54
Ar
0.011
3.732
-165.064
0.000
-0.003
55
Au
72
H
0.013
0.550
-218.527
0.000
-1.683
56
Au
72
He
0.013
3.257
-218.527
0.000
-0.005
57
Au
72
Li
0.014
1.239
-218.527
0.000
-2.954
58
Au
72
Be
0.014
0.506
-218.527
0.000
-3.785
59
Au
72
B
0.014
0.212
-218.527
0.000
-5.089
60
Au
72
C
0.013
0.153
-218.527
0.000
-4.383
61
Au
72
N
0.013
0.283
-218.527
0.000
-2.009
62
Au
72
O
0.013
0.490
-218.527
0.000
-2.954
63
Au
72
F
0.013
1.058
-218.527
0.000
-3.008
64
Au
72
Ne
0.013
3.091
-218.527
0.000
-0.008
65
Au
72
Na
0.014
1.723
-218.527
0.000
-2.503
66
Au
72
Mg
0.014
1.112
-218.527
0.000
-2.706
67
AlAu
72
0.013
0.784
-218.527
0.000
-4.343
68
Au
72
Si
0.013
0.676
-218.527
0.000
-4.977
69
Au
72
P
0.013
0.689
-218.527
0.000
-3.831
70
Au
72
S
0.013
0.863
-218.527
0.000
-3.509
71
Au
72
Cl
0.013
1.609
-218.527
0.000
-2.405
72
Au
72
Ar
0.013
3.253
-218.527
0.000
-0.002
73
Au
72
H
0.013
0.625
-218.527
0.000
-1.957
74
Au
72
He
0.013
3.259
-218.527
0.000
-0.005
75
Au
72
Li
0.014
1.284
-218.527
0.000
-2.846
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