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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 26-50 out of 594
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ads_E
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
str_E
✕
ads_site
✕
Mass
✕
Dipole_val
✕
26
Au
54
O
15M
0.008
-169.953
1b
10652.194
1.316
27
Au
54
F
15M
0.007
-168.878
1b
10655.193
1.353
28
Au
54
Ne
15M
0.009
-165.084
1b
10656.374
-0.015
29
Au
54
Na
15M
0.007
-167.438
1b
10659.184
-5.551
30
Au
54
Mg
15M
0.010
-166.817
1b
10660.500
-3.232
31
AlAu
54
15M
0.010
-168.662
1b
10663.176
-1.327
32
Au
54
Si
15M
0.004
-169.936
1b
10664.280
-0.547
33
Au
54
P
15M
0.009
-170.059
1b
10667.168
0.123
34
Au
54
S
15M
0.005
-169.436
1b
10668.255
0.877
35
Au
54
Cl
15M
0.005
-168.055
1b
10671.645
0.954
36
Au
54
Ar
15M
0.008
-165.093
1b
10676.143
-0.099
37
Au
54
H
15M
0.009
-168.134
0t
10637.203
0.155
38
Au
54
He
15M
0.008
-165.067
0t
10640.197
-0.015
39
Au
54
Li
15M
0.005
-167.627
0t
10643.135
-5.047
40
Au
54
Be
15M
0.007
-166.735
0t
10645.207
-1.560
41
Au
54
B
15M
0.007
-168.412
0t
10647.005
0.021
42
Au
54
C
15M
0.010
-169.007
0t
10648.206
0.691
43
Au
54
N
15M
0.005
-168.955
0t
10650.202
1.558
44
Au
54
O
15M
0.009
-168.874
0t
10652.194
2.393
45
Au
54
F
15M
0.008
-168.510
0t
10655.193
2.726
46
Au
54
Ne
15M
0.007
-165.081
0t
10656.374
-0.019
47
Au
54
Na
15M
0.008
-167.240
0t
10659.184
-6.299
48
Au
54
Mg
15M
0.010
-166.341
0t
10660.500
-3.297
49
AlAu
54
15M
0.008
-168.104
0t
10663.176
-2.036
50
Au
54
Si
15M
0.007
-168.778
0t
10664.280
-1.163
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