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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 414
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ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
Charge
✕
Age
✕
Mass
✕
0.074
mse-gucc
1
7652.244
0.000
6y
17285.869
0.411
mse-gucc
1
5086.352
0.000
6y
17285.869
0.940
mse-gucc
1
5099.068
0.000
6y
17285.869
0.807
mse-gucc
1
4496.830
0.000
6y
17285.869
0.273
mse-gucc
1
7807.719
0.000
6y
17285.869
0.991
mse-gucc
2
4132.325
0.000
6y
17285.869
0.497
mse-gucc
1
6310.179
0.000
6y
17285.869
10.605
mse-gucc
2
1365.100
0.000
6y
17285.869
0.029
mse-gucc
4
7815.418
0.000
6y
17285.869
0.805
mse-gucc
2
5994.587
0.000
6y
17285.869
0.009
mse-gucc
1
8000.000
0.000
6y
17285.869
0.099
mse-gucc
2
7380.108
0.000
6y
17285.869
0.787
mse-gucc
2
4421.837
0.000
6y
17285.869
0.581
mse-gucc
2
5343.978
0.000
6y
17285.869
0.420
mse-gucc
2
5115.069
0.000
6y
17285.869
14.369
mse-gucc
2
1456.903
0.000
6y
17285.869
0.564
mse-gucc
2
6363.060
0.000
6y
17285.869
0.009
mse-gucc
1
8000.000
0.000
6y
17285.869
10.655
mse-gucc
2
1435.733
0.000
6y
17285.869
0.552
mse-gucc
2
4242.784
0.000
6y
17285.869
0.764
mse-gucc
1
4819.303
0.000
6y
17285.869
0.290
mse-gucc
2
7132.046
0.000
6y
17285.869
0.473
mse-gucc
2
4067.095
0.000
6y
17285.869
0.268
mse-gucc
1
7466.286
0.000
6y
17285.869
0.669
mse-gucc
2
6167.320
0.000
6y
17285.869
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