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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Mass
✕
Charge
✕
Username
✕
Volume
✕
1
B
30
324.300
0.000
hecc
1350.429
2
B
36
389.160
0.000
hecc
1610.767
3
B
16
172.960
0.000
hecc
1073.421
4
B
42
454.020
0.000
hecc
1848.329
5
B
48
518.880
0.000
hecc
2127.808
6
B
12
129.720
0.000
hecc
799.518
7
B
22
237.820
0.000
hecc
1455.555
8
B
22
237.820
0.000
hecc
1454.769
9
B
42
454.020
0.000
hecc
1865.752
10
B
48
518.880
0.000
hecc
2119.239
11
B
54
583.740
0.000
hecc
2392.389
12
B
18
194.580
0.000
hecc
1181.800
13
B
54
583.740
0.000
hecc
2379.258
14
B
60
648.600
0.000
hecc
2646.235
15
B
24
259.440
0.000
hecc
1562.841
16
B
30
324.300
0.000
hecc
1323.935
17
B
36
389.160
0.000
hecc
1585.469
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