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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
perms_num
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)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Charge
✕
Volume
✕
1
0.000
7652.244
2
0.000
5086.352
3
0.000
5099.068
4
0.000
4496.830
5
0.000
7807.719
6
0.000
4132.325
7
0.000
6310.179
8
0.000
1365.100
9
0.000
7815.418
10
0.000
5994.587
11
0.000
8000.000
12
0.000
7380.108
13
0.000
4421.837
14
0.000
5343.978
15
0.000
5115.069
16
0.000
1456.903
17
0.000
6363.060
18
0.000
8000.000
19
0.000
1435.733
20
0.000
4242.784
21
0.000
4819.303
22
0.000
7132.046
23
0.000
4067.095
24
0.000
7466.286
25
0.000
6167.320
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