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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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Time since creation (age)
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
10
25
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200
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ID
✕
Energy
✕
Volume
✕
Maximum force
✕
Calculator
✕
1
-186.489
1350.429
0.340
vasp
2
-224.231
1610.767
0.343
vasp
3
-99.359
1073.421
0.278
vasp
4
-262.002
1848.329
0.333
vasp
5
-299.763
2127.808
0.322
vasp
6
-74.778
799.518
0.808
vasp
7
-137.168
1455.555
0.323
vasp
8
-136.877
1454.769
0.543
vasp
9
-262.074
1865.752
0.270
vasp
10
-299.820
2119.239
0.231
vasp
11
-337.609
2392.389
0.258
vasp
12
-112.169
1181.800
0.292
vasp
13
-337.635
2379.258
0.277
vasp
14
-375.361
2646.235
0.286
vasp
15
-149.943
1562.841
0.244
vasp
16
-187.661
1323.935
0.279
vasp
17
-225.498
1585.469
0.252
vasp
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