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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)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
1
In
30
Mg
2
O
48
-446.943
4261.102
2
In
30
Mg
2
O
48
-446.919
4261.102
3
In
30
Mg
2
O
48
-446.964
4261.102
4
In
30
Mg
2
O
48
-446.887
4261.102
5
In
30
Mg
2
O
48
-446.930
4261.102
6
In
30
Mg
2
O
48
-446.907
4261.102
7
In
30
Mg
2
O
48
-446.952
4261.102
8
In
30
Mg
2
O
48
-446.914
4261.102
9
In
30
Mg
2
O
48
-446.951
4261.102
10
In
30
Mg
2
O
48
-446.933
4261.102
11
In
30
Mg
2
O
48
-446.888
4261.102
12
In
30
Mg
2
O
48
-446.981
4261.102
13
In
30
Mg
2
O
48
-446.913
4261.102
14
In
30
Mg
2
O
48
-446.940
4261.102
15
In
30
Mg
2
O
48
-446.984
4261.102
16
In
30
Mg
2
O
48
-447.053
4261.102
17
In
30
Mg
2
O
48
-447.012
4261.102
18
In
30
Mg
2
O
48
-447.070
4261.102
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