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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 1-50 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
str_E
✕
Magnetic moment
✕
1
Au
54
H
55
-168.070
0.000
2
Au
54
He
55
-165.069
0.000
3
Au
54
Li
55
-168.230
-0.000
4
Au
54
Be
55
-169.147
0.000
5
Au
54
B
55
-171.055
0.000
6
Au
54
C
55
-171.207
-0.000
7
Au
54
N
55
-170.577
-0.000
8
Au
54
O
55
-169.926
0.000
9
Au
54
F
55
-168.695
0.000
10
Au
54
Ne
55
-165.085
0.000
11
Au
54
Na
55
-167.652
-0.000
12
Au
54
Mg
55
-167.509
0.000
13
AlAu
54
55
-169.611
-0.000
14
Au
54
Si
55
-170.944
-0.000
15
Au
54
P
55
-171.031
0.000
16
Au
54
S
55
-169.906
0.000
17
Au
54
Cl
55
-167.868
0.000
18
Au
54
Ar
55
-165.095
-0.000
19
Au
54
H
55
-168.428
0.000
20
Au
54
He
55
-165.069
-0.000
21
Au
54
Li
55
-167.904
0.000
22
Au
54
Be
55
-167.816
-0.000
23
Au
54
B
55
-169.754
-0.000
24
Au
54
C
55
-170.497
0.000
25
Au
54
N
55
-170.360
0.000
26
Au
54
O
55
-169.953
-0.000
27
Au
54
F
55
-168.878
0.000
28
Au
54
Ne
55
-165.084
0.000
29
Au
54
Na
55
-167.438
0.000
30
Au
54
Mg
55
-166.817
0.000
31
AlAu
54
55
-168.662
-0.000
32
Au
54
Si
55
-169.936
-0.000
33
Au
54
P
55
-170.059
-0.000
34
Au
54
S
55
-169.436
0.000
35
Au
54
Cl
55
-168.055
0.000
36
Au
54
Ar
55
-165.093
0.000
37
Au
54
H
55
-168.134
-0.000
38
Au
54
He
55
-165.067
0.000
39
Au
54
Li
55
-167.627
-0.000
40
Au
54
Be
55
-166.735
0.000
41
Au
54
B
55
-168.412
0.000
42
Au
54
C
55
-169.007
0.000
43
Au
54
N
55
-168.955
0.000
44
Au
54
O
55
-168.874
0.000
45
Au
54
F
55
-168.510
-0.000
46
Au
54
Ne
55
-165.081
0.000
47
Au
54
Na
55
-167.240
0.000
48
Au
54
Mg
55
-166.341
-0.000
49
AlAu
54
55
-168.104
0.000
50
Au
54
Si
55
-168.778
-0.000
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