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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)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Number of atoms
✕
Volume
✕
PBC
✕
1
In
30
Mg
2
O
48
0.000
80
1093.981
TTT
2
In
30
Mg
2
O
48
0.000
80
1094.439
TTT
3
In
30
Mg
2
O
48
0.000
80
1093.377
TTT
4
In
30
Mg
2
O
48
0.000
80
1095.676
TTT
5
In
30
Mg
2
O
48
0.000
80
1094.175
TTT
6
In
30
Mg
2
O
48
0.000
80
1094.384
TTT
7
In
30
Mg
2
O
48
0.000
80
1093.778
TTT
8
In
30
Mg
2
O
48
0.000
80
1094.332
TTT
9
In
30
Mg
2
O
48
0.000
80
1094.034
TTT
10
In
30
Mg
2
O
48
0.000
80
1094.303
TTT
11
In
30
Mg
2
O
48
0.000
80
1095.212
TTT
12
In
30
Mg
2
O
48
0.000
80
1093.835
TTT
13
In
30
Mg
2
O
48
0.000
80
1095.642
TTT
14
In
30
Mg
2
O
48
0.000
80
1095.350
TTT
15
In
30
Mg
2
O
48
0.000
80
1093.720
TTT
16
In
30
Mg
2
O
48
0.000
80
1095.386
TTT
17
In
30
Mg
2
O
48
0.000
80
1093.543
TTT
18
In
30
Mg
2
O
48
0.000
80
1094.507
TTT
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