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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)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Number of atoms (natoms)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
PBC
✕
1
In
30
Mg
2
O
48
-446.943
4261.102
0.001
0.043
TTT
2
In
30
Mg
2
O
48
-446.919
4261.102
0.001
0.031
TTT
3
In
30
Mg
2
O
48
-446.964
4261.102
0.002
0.050
TTT
4
In
30
Mg
2
O
48
-446.887
4261.102
0.000
0.068
TTT
5
In
30
Mg
2
O
48
-446.930
4261.102
0.001
0.044
TTT
6
In
30
Mg
2
O
48
-446.907
4261.102
0.001
0.043
TTT
7
In
30
Mg
2
O
48
-446.952
4261.102
0.002
0.039
TTT
8
In
30
Mg
2
O
48
-446.914
4261.102
0.001
0.050
TTT
9
In
30
Mg
2
O
48
-446.951
4261.102
0.001
0.045
TTT
10
In
30
Mg
2
O
48
-446.933
4261.102
0.001
0.108
TTT
11
In
30
Mg
2
O
48
-446.888
4261.102
0.000
0.064
TTT
12
In
30
Mg
2
O
48
-446.981
4261.102
0.001
0.086
TTT
13
In
30
Mg
2
O
48
-446.913
4261.102
0.000
0.119
TTT
14
In
30
Mg
2
O
48
-446.940
4261.102
0.000
0.084
TTT
15
In
30
Mg
2
O
48
-446.984
4261.102
0.001
0.074
TTT
16
In
30
Mg
2
O
48
-447.053
4261.102
0.001
0.052
TTT
17
In
30
Mg
2
O
48
-447.012
4261.102
0.001
0.043
TTT
18
In
30
Mg
2
O
48
-447.070
4261.102
0.000
0.074
TTT
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