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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 1-25 out of 594
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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Mass
✕
plane_index
✕
Maximum force
✕
Dipole_val
✕
1
Au
54
H
-1.889
10637.203
100
0.008
-0.123
2
Au
54
He
-0.007
10640.197
100
0.006
-0.011
3
Au
54
Li
-2.868
10643.135
100
0.008
-2.696
4
Au
54
Be
-4.044
10645.207
100
0.008
-0.238
5
Au
54
B
-5.643
10647.005
100
0.008
-0.022
6
Au
54
C
-4.895
10648.206
100
0.009
0.044
7
Au
54
N
-2.390
10650.202
100
0.008
0.360
8
Au
54
O
-3.329
10652.194
100
0.009
0.594
9
Au
54
F
-3.208
10655.193
100
0.005
1.029
10
Au
54
Ne
-0.009
10656.374
100
0.010
-0.012
11
Au
54
Na
-2.363
10659.184
100
0.005
-4.669
12
Au
54
Mg
-2.441
10660.500
100
0.010
-2.555
13
AlAu
54
-4.253
10663.176
100
0.010
-0.805
14
Au
54
Si
-5.051
10664.280
100
0.006
-0.276
15
Au
54
P
-4.079
10667.168
100
0.006
0.008
16
Au
54
S
-3.898
10668.255
100
0.007
0.191
17
Au
54
Cl
-2.562
10671.645
100
0.010
0.752
18
Au
54
Ar
-0.005
10676.143
100
0.006
-0.077
19
Au
54
H
-2.247
10637.203
100
0.010
-0.004
20
Au
54
He
-0.007
10640.197
100
0.009
-0.017
21
Au
54
Li
-2.541
10643.135
100
0.009
-3.955
22
Au
54
Be
-2.713
10645.207
100
0.009
-1.093
23
Au
54
B
-4.341
10647.005
100
0.009
-0.008
24
Au
54
C
-4.185
10648.206
100
0.006
0.475
25
Au
54
N
-2.172
10650.202
100
0.010
0.930
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