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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)
Magnetic moment (magmom)
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
✕
1
Au
54
H
55
-168.070
2
Au
54
He
55
-165.069
3
Au
54
Li
55
-168.230
4
Au
54
Be
55
-169.147
5
Au
54
B
55
-171.055
6
Au
54
C
55
-171.207
7
Au
54
N
55
-170.577
8
Au
54
O
55
-169.926
9
Au
54
F
55
-168.695
10
Au
54
Ne
55
-165.085
11
Au
54
Na
55
-167.652
12
Au
54
Mg
55
-167.509
13
AlAu
54
55
-169.611
14
Au
54
Si
55
-170.944
15
Au
54
P
55
-171.031
16
Au
54
S
55
-169.906
17
Au
54
Cl
55
-167.868
18
Au
54
Ar
55
-165.095
19
Au
54
H
55
-168.428
20
Au
54
He
55
-165.069
21
Au
54
Li
55
-167.904
22
Au
54
Be
55
-167.816
23
Au
54
B
55
-169.754
24
Au
54
C
55
-170.497
25
Au
54
N
55
-170.360
26
Au
54
O
55
-169.953
27
Au
54
F
55
-168.878
28
Au
54
Ne
55
-165.084
29
Au
54
Na
55
-167.438
30
Au
54
Mg
55
-166.817
31
AlAu
54
55
-168.662
32
Au
54
Si
55
-169.936
33
Au
54
P
55
-170.059
34
Au
54
S
55
-169.436
35
Au
54
Cl
55
-168.055
36
Au
54
Ar
55
-165.093
37
Au
54
H
55
-168.134
38
Au
54
He
55
-165.067
39
Au
54
Li
55
-167.627
40
Au
54
Be
55
-166.735
41
Au
54
B
55
-168.412
42
Au
54
C
55
-169.007
43
Au
54
N
55
-168.955
44
Au
54
O
55
-168.874
45
Au
54
F
55
-168.510
46
Au
54
Ne
55
-165.081
47
Au
54
Na
55
-167.240
48
Au
54
Mg
55
-166.341
49
AlAu
54
55
-168.104
50
Au
54
Si
55
-168.778
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