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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Uniqe row ID (id)
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
Formula
✕
Energy
✕
Number of atoms
✕
Maximum force
✕
Volume
✕
B
30
-186.489
30
0.340
1350.429
B
36
-224.231
36
0.343
1610.767
B
16
-99.359
16
0.278
1073.421
B
42
-262.002
42
0.333
1848.329
B
48
-299.763
48
0.322
2127.808
B
12
-74.778
12
0.808
799.518
B
22
-137.168
22
0.323
1455.555
B
22
-136.877
22
0.543
1454.769
B
42
-262.074
42
0.270
1865.752
B
48
-299.820
48
0.231
2119.239
B
54
-337.609
54
0.258
2392.389
B
18
-112.169
18
0.292
1181.800
B
54
-337.635
54
0.277
2379.258
B
60
-375.361
60
0.286
2646.235
B
24
-149.943
24
0.244
1562.841
B
30
-187.661
30
0.279
1323.935
B
36
-225.498
36
0.252
1585.469
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