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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 1-8 out of 8
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Time since creation (age)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
1
In
30
Mg
2
O
48
1093.981
hecc
2
In
30
Mg
2
O
48
1094.439
hecc
3
In
30
Mg
2
O
48
1093.377
hecc
4
In
30
Mg
2
O
48
1095.676
hecc
5
In
30
Mg
2
O
48
1094.175
hecc
6
In
30
Mg
2
O
48
1094.384
hecc
7
In
30
Mg
2
O
48
1093.778
hecc
8
In
30
Mg
2
O
48
1094.332
hecc
9
In
30
Mg
2
O
48
1094.034
hecc
10
In
30
Mg
2
O
48
1094.303
hecc
11
In
30
Mg
2
O
48
1095.212
hecc
12
In
30
Mg
2
O
48
1093.835
hecc
13
In
30
Mg
2
O
48
1095.642
hecc
14
In
30
Mg
2
O
48
1095.350
hecc
15
In
30
Mg
2
O
48
1093.720
hecc
16
In
30
Mg
2
O
48
1095.386
hecc
17
In
30
Mg
2
O
48
1093.543
hecc
18
In
30
Mg
2
O
48
1094.507
hecc
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