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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 31
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Time since creation (age)
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
✕
Calculator
✕
1
In
30
Mg
2
O
48
1093.981
unknown
2
In
30
Mg
2
O
48
1094.439
unknown
3
In
30
Mg
2
O
48
1093.377
unknown
4
In
30
Mg
2
O
48
1095.676
unknown
5
In
30
Mg
2
O
48
1094.175
unknown
6
In
30
Mg
2
O
48
1094.384
unknown
7
In
30
Mg
2
O
48
1093.778
unknown
8
In
30
Mg
2
O
48
1094.332
unknown
9
In
30
Mg
2
O
48
1094.034
unknown
10
In
30
Mg
2
O
48
1094.303
unknown
11
In
30
Mg
2
O
48
1095.212
unknown
12
In
30
Mg
2
O
48
1093.835
unknown
13
In
30
Mg
2
O
48
1095.642
unknown
14
In
30
Mg
2
O
48
1095.350
unknown
15
In
30
Mg
2
O
48
1093.720
unknown
16
In
30
Mg
2
O
48
1095.386
unknown
17
In
30
Mg
2
O
48
1093.543
unknown
18
In
30
Mg
2
O
48
1094.507
unknown
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