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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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Dipole_val
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Charge
✕
PBC
✕
Username
✕
Maximum stress
✕
ads_E
✕
Age
✕
Mass
✕
26
Au
54
O
1b
0.000
TTT
hecc
0.011
-3.356
15M
10652.194
27
Au
54
F
1b
0.000
TTT
hecc
0.011
-3.390
15M
10655.193
28
Au
54
Ne
1b
0.000
TTT
hecc
0.011
-0.008
15M
10656.374
29
Au
54
Na
1b
0.000
TTT
hecc
0.011
-2.150
15M
10659.184
30
Au
54
Mg
1b
0.000
TTT
hecc
0.012
-1.750
15M
10660.500
31
AlAu
54
1b
0.000
TTT
hecc
0.012
-3.303
15M
10663.176
32
Au
54
Si
1b
0.000
TTT
hecc
0.012
-4.042
15M
10664.280
33
Au
54
P
1b
0.000
TTT
hecc
0.011
-3.107
15M
10667.168
34
Au
54
S
1b
0.000
TTT
hecc
0.011
-3.427
15M
10668.255
35
Au
54
Cl
1b
0.000
TTT
hecc
0.011
-2.748
15M
10671.645
36
Au
54
Ar
1b
0.000
TTT
hecc
0.011
-0.004
15M
10676.143
37
Au
54
H
0t
0.000
TTT
hecc
0.011
-1.953
15M
10637.203
38
Au
54
He
0t
0.000
TTT
hecc
0.011
-0.005
15M
10640.197
39
Au
54
Li
0t
0.000
TTT
hecc
0.011
-2.265
15M
10643.135
40
Au
54
Be
0t
0.000
TTT
hecc
0.011
-1.631
15M
10645.207
41
Au
54
B
0t
0.000
TTT
hecc
0.011
-2.999
15M
10647.005
42
Au
54
C
0t
0.000
TTT
hecc
0.011
-2.695
15M
10648.206
43
Au
54
N
0t
0.000
TTT
hecc
0.011
-0.767
15M
10650.202
44
Au
54
O
0t
0.000
TTT
hecc
0.010
-2.278
15M
10652.194
45
Au
54
F
0t
0.000
TTT
hecc
0.010
-3.022
15M
10655.193
46
Au
54
Ne
0t
0.000
TTT
hecc
0.011
-0.004
15M
10656.374
47
Au
54
Na
0t
0.000
TTT
hecc
0.011
-1.952
15M
10659.184
48
Au
54
Mg
0t
0.000
TTT
hecc
0.011
-1.273
15M
10660.500
49
AlAu
54
0t
0.000
TTT
hecc
0.011
-2.745
15M
10663.176
50
Au
54
Si
0t
0.000
TTT
hecc
0.011
-2.884
15M
10664.280
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