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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Mass
✕
1
B
30
0.001
1350.429
324.300
2
B
36
0.001
1610.767
389.160
3
B
16
0.002
1073.421
172.960
4
B
42
0.001
1848.329
454.020
5
B
48
0.001
2127.808
518.880
6
B
12
0.003
799.518
129.720
7
B
22
0.001
1455.555
237.820
8
B
22
0.001
1454.769
237.820
9
B
42
0.001
1865.752
454.020
10
B
48
0.001
2119.239
518.880
11
B
54
0.001
2392.389
583.740
12
B
18
0.002
1181.800
194.580
13
B
54
0.001
2379.258
583.740
14
B
60
0.001
2646.235
648.600
15
B
24
0.001
1562.841
259.440
16
B
30
0.001
1323.935
324.300
17
B
36
0.001
1585.469
389.160
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