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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)
Chemical formula (formula)
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)
Rows: 25
10
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200
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ID
✕
Username
✕
Volume
✕
Maximum force
✕
Calculator
✕
Charge
✕
1
hecc
1350.429
0.340
vasp
0.000
2
hecc
1610.767
0.343
vasp
0.000
3
hecc
1073.421
0.278
vasp
0.000
4
hecc
1848.329
0.333
vasp
0.000
5
hecc
2127.808
0.322
vasp
0.000
6
hecc
799.518
0.808
vasp
0.000
7
hecc
1455.555
0.323
vasp
0.000
8
hecc
1454.769
0.543
vasp
0.000
9
hecc
1865.752
0.270
vasp
0.000
10
hecc
2119.239
0.231
vasp
0.000
11
hecc
2392.389
0.258
vasp
0.000
12
hecc
1181.800
0.292
vasp
0.000
13
hecc
2379.258
0.277
vasp
0.000
14
hecc
2646.235
0.286
vasp
0.000
15
hecc
1562.841
0.244
vasp
0.000
16
hecc
1323.935
0.279
vasp
0.000
17
hecc
1585.469
0.252
vasp
0.000
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