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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 127
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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)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Formula
✕
Energy
✕
PBC
✕
1
In
30
Mg
2
O
48
-446.943
TTT
2
In
30
Mg
2
O
48
-446.919
TTT
3
In
30
Mg
2
O
48
-446.964
TTT
4
In
30
Mg
2
O
48
-446.887
TTT
5
In
30
Mg
2
O
48
-446.930
TTT
6
In
30
Mg
2
O
48
-446.907
TTT
7
In
30
Mg
2
O
48
-446.952
TTT
8
In
30
Mg
2
O
48
-446.914
TTT
9
In
30
Mg
2
O
48
-446.951
TTT
10
In
30
Mg
2
O
48
-446.933
TTT
11
In
30
Mg
2
O
48
-446.888
TTT
12
In
30
Mg
2
O
48
-446.981
TTT
13
In
30
Mg
2
O
48
-446.913
TTT
14
In
30
Mg
2
O
48
-446.940
TTT
15
In
30
Mg
2
O
48
-446.984
TTT
16
In
30
Mg
2
O
48
-447.053
TTT
17
In
30
Mg
2
O
48
-447.012
TTT
18
In
30
Mg
2
O
48
-447.070
TTT
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