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MATLAB-code
ASE database
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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 1-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
1
In
30
Mg
2
O
48
0.043
1093.981
2
In
30
Mg
2
O
48
0.031
1094.439
3
In
30
Mg
2
O
48
0.050
1093.377
4
In
30
Mg
2
O
48
0.068
1095.676
5
In
30
Mg
2
O
48
0.044
1094.175
6
In
30
Mg
2
O
48
0.043
1094.384
7
In
30
Mg
2
O
48
0.039
1093.778
8
In
30
Mg
2
O
48
0.050
1094.332
9
In
30
Mg
2
O
48
0.045
1094.034
10
In
30
Mg
2
O
48
0.108
1094.303
11
In
30
Mg
2
O
48
0.064
1095.212
12
In
30
Mg
2
O
48
0.086
1093.835
13
In
30
Mg
2
O
48
0.119
1095.642
14
In
30
Mg
2
O
48
0.084
1095.350
15
In
30
Mg
2
O
48
0.074
1093.720
16
In
30
Mg
2
O
48
0.052
1095.386
17
In
30
Mg
2
O
48
0.043
1093.543
18
In
30
Mg
2
O
48
0.074
1094.507
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