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SAGAR
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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
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 1-17 out of 17
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VASP file
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Time since creation (age)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Username
✕
Maximum stress
✕
Calculator
✕
Charge
✕
Mass
✕
PBC
✕
1
hecc
0.001
vasp
0.000
17285.869
TTT
2
hecc
0.001
vasp
0.000
17285.869
TTT
3
hecc
0.002
vasp
0.000
17285.869
TTT
4
hecc
0.001
vasp
0.000
17285.869
TTT
5
hecc
0.001
vasp
0.000
17285.869
TTT
6
hecc
0.003
vasp
0.000
17285.869
TTT
7
hecc
0.001
vasp
0.000
17285.869
TTT
8
hecc
0.001
vasp
0.000
17285.869
TTT
9
hecc
0.001
vasp
0.000
17285.869
TTT
10
hecc
0.001
vasp
0.000
17285.869
TTT
11
hecc
0.001
vasp
0.000
17285.869
TTT
12
hecc
0.002
vasp
0.000
17285.869
TTT
13
hecc
0.001
vasp
0.000
17285.869
TTT
14
hecc
0.001
vasp
0.000
17285.869
TTT
15
hecc
0.001
vasp
0.000
17285.869
TTT
16
hecc
0.001
vasp
0.000
17285.869
TTT
17
hecc
0.001
vasp
0.000
17285.869
TTT
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