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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)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Volume
✕
PBC
✕
Maximum force
✕
Maximum stress
✕
1
1093.981
TTT
0.043
0.001
2
1094.439
TTT
0.031
0.001
3
1093.377
TTT
0.050
0.002
4
1095.676
TTT
0.068
0.000
5
1094.175
TTT
0.044
0.001
6
1094.384
TTT
0.043
0.001
7
1093.778
TTT
0.039
0.002
8
1094.332
TTT
0.050
0.001
9
1094.034
TTT
0.045
0.001
10
1094.303
TTT
0.108
0.001
11
1095.212
TTT
0.064
0.000
12
1093.835
TTT
0.086
0.001
13
1095.642
TTT
0.119
0.000
14
1095.350
TTT
0.084
0.000
15
1093.720
TTT
0.074
0.001
16
1095.386
TTT
0.052
0.001
17
1093.543
TTT
0.043
0.001
18
1094.507
TTT
0.074
0.000
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