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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Energy
✕
Charge
✕
Volume
✕
Number of atoms
✕
1
B
30
-186.489
0.000
1350.429
30
2
B
36
-224.231
0.000
1610.767
36
3
B
16
-99.359
0.000
1073.421
16
4
B
42
-262.002
0.000
1848.329
42
5
B
48
-299.763
0.000
2127.808
48
6
B
12
-74.778
0.000
799.518
12
7
B
22
-137.168
0.000
1455.555
22
8
B
22
-136.877
0.000
1454.769
22
9
B
42
-262.074
0.000
1865.752
42
10
B
48
-299.820
0.000
2119.239
48
11
B
54
-337.609
0.000
2392.389
54
12
B
18
-112.169
0.000
1181.800
18
13
B
54
-337.635
0.000
2379.258
54
14
B
60
-375.361
0.000
2646.235
60
15
B
24
-149.943
0.000
1562.841
24
16
B
30
-187.661
0.000
1323.935
30
17
B
36
-225.498
0.000
1585.469
36
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