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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 1-25 out of 46
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
✕
Volume
✕
Age
✕
1
In
30
Mg
2
O
48
1093.981
6y
2
In
30
Mg
2
O
48
1094.439
6y
3
In
30
Mg
2
O
48
1093.377
6y
4
In
30
Mg
2
O
48
1095.676
6y
5
In
30
Mg
2
O
48
1094.175
6y
6
In
30
Mg
2
O
48
1094.384
6y
7
In
30
Mg
2
O
48
1093.778
6y
8
In
30
Mg
2
O
48
1094.332
6y
9
In
30
Mg
2
O
48
1094.034
6y
10
In
30
Mg
2
O
48
1094.303
6y
11
In
30
Mg
2
O
48
1095.212
6y
12
In
30
Mg
2
O
48
1093.835
6y
13
In
30
Mg
2
O
48
1095.642
6y
14
In
30
Mg
2
O
48
1095.350
6y
15
In
30
Mg
2
O
48
1093.720
6y
16
In
30
Mg
2
O
48
1095.386
6y
17
In
30
Mg
2
O
48
1093.543
6y
18
In
30
Mg
2
O
48
1094.507
6y
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