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