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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 1-25 out of 127
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VASP file
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Time since creation (age)
Maximum force (fmax)
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
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Volume
✕
Charge
✕
Energy
✕
1
B
30
vasp
1350.429
0.000
-186.489
2
B
36
vasp
1610.767
0.000
-224.231
3
B
16
vasp
1073.421
0.000
-99.359
4
B
42
vasp
1848.329
0.000
-262.002
5
B
48
vasp
2127.808
0.000
-299.763
6
B
12
vasp
799.518
0.000
-74.778
7
B
22
vasp
1455.555
0.000
-137.168
8
B
22
vasp
1454.769
0.000
-136.877
9
B
42
vasp
1865.752
0.000
-262.074
10
B
48
vasp
2119.239
0.000
-299.820
11
B
54
vasp
2392.389
0.000
-337.609
12
B
18
vasp
1181.800
0.000
-112.169
13
B
54
vasp
2379.258
0.000
-337.635
14
B
60
vasp
2646.235
0.000
-375.361
15
B
24
vasp
1562.841
0.000
-149.943
16
B
30
vasp
1323.935
0.000
-187.661
17
B
36
vasp
1585.469
0.000
-225.498
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