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MATLAB-code
ASE database
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Au_rate
E
Si_rate
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 26-50 out of 2180
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E
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Au_rate
✕
Age
✕
Si_rate
✕
Number of atoms
✕
Mass
✕
Charge
✕
Maximum stress
✕
26
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
27
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
28
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
29
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
30
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
31
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
32
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
33
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
34
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
35
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
36
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
37
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
38
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
39
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
40
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
41
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
42
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.000
43
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
44
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
45
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
46
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
47
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
48
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
49
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
50
Au
10
Si
4
0.714
43M
0.286
14
2082.006
0.000
0.001
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