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