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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
Volume
✕
Maximum stress
✕
Age
✕
8000.000
0.000
53M
7502.572
0.000
53M
4843.699
0.001
53M
8000.000
0.000
53M
4901.317
0.001
53M
3491.818
0.001
53M
7583.240
0.000
53M
4326.471
0.001
53M
8000.000
0.000
53M
3306.728
0.001
53M
3208.464
0.001
53M
4843.897
0.001
53M
4350.536
0.002
53M
4919.381
0.005
53M
5597.694
0.001
53M
4564.732
0.001
53M
7498.766
0.000
53M
8000.000
0.000
53M
8000.000
0.000
53M
8000.000
0.000
53M
5184.820
0.003
53M
8000.000
0.000
53M
8000.000
0.000
53M
4740.028
0.001
53M
8000.000
0.000
53M
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