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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)
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
100
200
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ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
Energy
✕
1
B
30
1350.429
30
-186.489
2
B
36
1610.767
36
-224.231
3
B
16
1073.421
16
-99.359
4
B
42
1848.329
42
-262.002
5
B
48
2127.808
48
-299.763
6
B
12
799.518
12
-74.778
7
B
22
1455.555
22
-137.168
8
B
22
1454.769
22
-136.877
9
B
42
1865.752
42
-262.074
10
B
48
2119.239
48
-299.820
11
B
54
2392.389
54
-337.609
12
B
18
1181.800
18
-112.169
13
B
54
2379.258
54
-337.635
14
B
60
2646.235
60
-375.361
15
B
24
1562.841
24
-149.943
16
B
30
1323.935
30
-187.661
17
B
36
1585.469
36
-225.498
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