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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)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Volume
✕
Mass
✕
1
B
30
1350.429
324.300
2
B
36
1610.767
389.160
3
B
16
1073.421
172.960
4
B
42
1848.329
454.020
5
B
48
2127.808
518.880
6
B
12
799.518
129.720
7
B
22
1455.555
237.820
8
B
22
1454.769
237.820
9
B
42
1865.752
454.020
10
B
48
2119.239
518.880
11
B
54
2392.389
583.740
12
B
18
1181.800
194.580
13
B
54
2379.258
583.740
14
B
60
2646.235
648.600
15
B
24
1562.841
259.440
16
B
30
1323.935
324.300
17
B
36
1585.469
389.160
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