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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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Net charge in unit cell (charge)
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)
Username (user)
Rows: 25
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ID
✕
Energy
✕
Volume
✕
Maximum force
✕
Calculator
✕
Age
✕
1
-186.489
1350.429
0.340
vasp
5y
2
-224.231
1610.767
0.343
vasp
5y
3
-99.359
1073.421
0.278
vasp
5y
4
-262.002
1848.329
0.333
vasp
5y
5
-299.763
2127.808
0.322
vasp
5y
6
-74.778
799.518
0.808
vasp
5y
7
-137.168
1455.555
0.323
vasp
5y
8
-136.877
1454.769
0.543
vasp
5y
9
-262.074
1865.752
0.270
vasp
5y
10
-299.820
2119.239
0.231
vasp
5y
11
-337.609
2392.389
0.258
vasp
5y
12
-112.169
1181.800
0.292
vasp
5y
13
-337.635
2379.258
0.277
vasp
5y
14
-375.361
2646.235
0.286
vasp
5y
15
-149.943
1562.841
0.244
vasp
5y
16
-187.661
1323.935
0.279
vasp
5y
17
-225.498
1585.469
0.252
vasp
5y
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