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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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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
5y
2
In
30
Mg
2
O
48
1094.439
5y
3
In
30
Mg
2
O
48
1093.377
5y
4
In
30
Mg
2
O
48
1095.676
5y
5
In
30
Mg
2
O
48
1094.175
5y
6
In
30
Mg
2
O
48
1094.384
5y
7
In
30
Mg
2
O
48
1093.778
5y
8
In
30
Mg
2
O
48
1094.332
5y
9
In
30
Mg
2
O
48
1094.034
5y
10
In
30
Mg
2
O
48
1094.303
5y
11
In
30
Mg
2
O
48
1095.212
5y
12
In
30
Mg
2
O
48
1093.835
5y
13
In
30
Mg
2
O
48
1095.642
5y
14
In
30
Mg
2
O
48
1095.350
5y
15
In
30
Mg
2
O
48
1093.720
5y
16
In
30
Mg
2
O
48
1095.386
5y
17
In
30
Mg
2
O
48
1093.543
5y
18
In
30
Mg
2
O
48
1094.507
5y
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