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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
Energy
✕
Charge
✕
Username
✕
1
In
30
Mg
2
O
48
1093.981
80
-446.943
0.000
hecc
2
In
30
Mg
2
O
48
1094.439
80
-446.919
0.000
hecc
3
In
30
Mg
2
O
48
1093.377
80
-446.964
0.000
hecc
4
In
30
Mg
2
O
48
1095.676
80
-446.887
0.000
hecc
5
In
30
Mg
2
O
48
1094.175
80
-446.930
0.000
hecc
6
In
30
Mg
2
O
48
1094.384
80
-446.907
0.000
hecc
7
In
30
Mg
2
O
48
1093.778
80
-446.952
0.000
hecc
8
In
30
Mg
2
O
48
1094.332
80
-446.914
0.000
hecc
9
In
30
Mg
2
O
48
1094.034
80
-446.951
0.000
hecc
10
In
30
Mg
2
O
48
1094.303
80
-446.933
0.000
hecc
11
In
30
Mg
2
O
48
1095.212
80
-446.888
0.000
hecc
12
In
30
Mg
2
O
48
1093.835
80
-446.981
0.000
hecc
13
In
30
Mg
2
O
48
1095.642
80
-446.913
0.000
hecc
14
In
30
Mg
2
O
48
1095.350
80
-446.940
0.000
hecc
15
In
30
Mg
2
O
48
1093.720
80
-446.984
0.000
hecc
16
In
30
Mg
2
O
48
1095.386
80
-447.053
0.000
hecc
17
In
30
Mg
2
O
48
1093.543
80
-447.012
0.000
hecc
18
In
30
Mg
2
O
48
1094.507
80
-447.070
0.000
hecc
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