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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
gap
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
symmetry_op_number
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)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
gap
✕
BC
58
N
1.145
BC
58
N
1.353
BC
58
N
1.109
BC
58
N
1.464
BC
58
N
1.122
BC
58
N
0.962
BC
58
N
0.903
BC
58
N
0.973
BC
58
N
0.863
BC
58
N
0.962
BC
58
N
0.744
BC
58
N
0.697
BC
58
N
0.848
BC
58
N
0.875
BC
58
N
0.602
BC
58
N
0.877
BC
58
N
1.030
BC
58
N
0.751
BC
58
N
0.739
BC
58
N
0.634
BC
58
N
0.749
BC
58
N
0.695
BC
58
N
0.587
BC
58
N
0.925
BC
58
N
0.610
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