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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)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
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200
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ID
✕
Formula
✕
Energy
✕
Volume
✕
PBC
✕
1
B
30
-186.489
1350.429
TTT
2
B
36
-224.231
1610.767
TTT
3
B
16
-99.359
1073.421
TTT
4
B
42
-262.002
1848.329
TTT
5
B
48
-299.763
2127.808
TTT
6
B
12
-74.778
799.518
TTT
7
B
22
-137.168
1455.555
TTT
8
B
22
-136.877
1454.769
TTT
9
B
42
-262.074
1865.752
TTT
10
B
48
-299.820
2119.239
TTT
11
B
54
-337.609
2392.389
TTT
12
B
18
-112.169
1181.800
TTT
13
B
54
-337.635
2379.258
TTT
14
B
60
-375.361
2646.235
TTT
15
B
24
-149.943
1562.841
TTT
16
B
30
-187.661
1323.935
TTT
17
B
36
-225.498
1585.469
TTT
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