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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 1-8 out of 8
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Maximum force
✕
PBC
✕
Number of atoms
✕
1
In
30
Mg
2
O
48
unknown
0.043
TTT
80
2
In
30
Mg
2
O
48
unknown
0.031
TTT
80
3
In
30
Mg
2
O
48
unknown
0.050
TTT
80
4
In
30
Mg
2
O
48
unknown
0.068
TTT
80
5
In
30
Mg
2
O
48
unknown
0.044
TTT
80
6
In
30
Mg
2
O
48
unknown
0.043
TTT
80
7
In
30
Mg
2
O
48
unknown
0.039
TTT
80
8
In
30
Mg
2
O
48
unknown
0.050
TTT
80
9
In
30
Mg
2
O
48
unknown
0.045
TTT
80
10
In
30
Mg
2
O
48
unknown
0.108
TTT
80
11
In
30
Mg
2
O
48
unknown
0.064
TTT
80
12
In
30
Mg
2
O
48
unknown
0.086
TTT
80
13
In
30
Mg
2
O
48
unknown
0.119
TTT
80
14
In
30
Mg
2
O
48
unknown
0.084
TTT
80
15
In
30
Mg
2
O
48
unknown
0.074
TTT
80
16
In
30
Mg
2
O
48
unknown
0.052
TTT
80
17
In
30
Mg
2
O
48
unknown
0.043
TTT
80
18
In
30
Mg
2
O
48
unknown
0.074
TTT
80
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