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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
100
200
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ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
Volume
✕
Maximum force
✕
1
B
30
-186.489
30
1350.429
0.340
2
B
36
-224.231
36
1610.767
0.343
3
B
16
-99.359
16
1073.421
0.278
4
B
42
-262.002
42
1848.329
0.333
5
B
48
-299.763
48
2127.808
0.322
6
B
12
-74.778
12
799.518
0.808
7
B
22
-137.168
22
1455.555
0.323
8
B
22
-136.877
22
1454.769
0.543
9
B
42
-262.074
42
1865.752
0.270
10
B
48
-299.820
48
2119.239
0.231
11
B
54
-337.609
54
2392.389
0.258
12
B
18
-112.169
18
1181.800
0.292
13
B
54
-337.635
54
2379.258
0.277
14
B
60
-375.361
60
2646.235
0.286
15
B
24
-149.943
24
1562.841
0.244
16
B
30
-187.661
30
1323.935
0.279
17
B
36
-225.498
36
1585.469
0.252
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