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MATLAB-code
ASE database
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C_rate
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
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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 126-127 out of 127
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VASP file
last_column file
Convex Diagram
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Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
mean_energy
Number of atoms (natoms)
Rows: 25
10
25
50
100
200
Username
✕
Volume
✕
Mass
✕
Age
✕
PBC
✕
gap
✕
Charge
✕
Calculator
✕
C_rate
✕
Maximum stress
✕
mse-gucc
95.304
17285.869
6y
TTT
4.450
0.000
vasp
0.000
0.000
mse-gucc
90.883
17285.869
6y
TTT
4.125
0.000
vasp
1.000
0.009
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