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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 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
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
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25
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Formula
✕
Energy
✕
BC
58
N
-527.448
BC
58
N
-527.502
BC
58
N
-528.287
BC
58
N
-528.667
BC
58
N
-527.428
BC
58
N
-527.178
BC
58
N
-527.244
BC
58
N
-527.274
BC
58
N
-527.248
BC
58
N
-527.329
BC
58
N
-527.099
BC
58
N
-527.015
BC
58
N
-527.133
BC
58
N
-527.167
BC
58
N
-526.968
BC
58
N
-527.191
BC
58
N
-527.246
BC
58
N
-527.002
BC
58
N
-527.048
BC
58
N
-526.957
BC
58
N
-527.048
BC
58
N
-526.981
BC
58
N
-526.933
BC
58
N
-527.088
BC
58
N
-526.905
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