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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)
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
✕
Energy
✕
Volume
✕
1
In
30
Mg
2
O
48
-446.943
1093.981
2
In
30
Mg
2
O
48
-446.919
1094.439
3
In
30
Mg
2
O
48
-446.964
1093.377
4
In
30
Mg
2
O
48
-446.887
1095.676
5
In
30
Mg
2
O
48
-446.930
1094.175
6
In
30
Mg
2
O
48
-446.907
1094.384
7
In
30
Mg
2
O
48
-446.952
1093.778
8
In
30
Mg
2
O
48
-446.914
1094.332
9
In
30
Mg
2
O
48
-446.951
1094.034
10
In
30
Mg
2
O
48
-446.933
1094.303
11
In
30
Mg
2
O
48
-446.888
1095.212
12
In
30
Mg
2
O
48
-446.981
1093.835
13
In
30
Mg
2
O
48
-446.913
1095.642
14
In
30
Mg
2
O
48
-446.940
1095.350
15
In
30
Mg
2
O
48
-446.984
1093.720
16
In
30
Mg
2
O
48
-447.053
1095.386
17
In
30
Mg
2
O
48
-447.012
1093.543
18
In
30
Mg
2
O
48
-447.070
1094.507
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