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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 1-25 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
✕
Maximum force
✕
Mass
✕
Volume
✕
1
B
30
0.340
324.300
1350.429
2
B
36
0.343
389.160
1610.767
3
B
16
0.278
172.960
1073.421
4
B
42
0.333
454.020
1848.329
5
B
48
0.322
518.880
2127.808
6
B
12
0.808
129.720
799.518
7
B
22
0.323
237.820
1455.555
8
B
22
0.543
237.820
1454.769
9
B
42
0.270
454.020
1865.752
10
B
48
0.231
518.880
2119.239
11
B
54
0.258
583.740
2392.389
12
B
18
0.292
194.580
1181.800
13
B
54
0.277
583.740
2379.258
14
B
60
0.286
648.600
2646.235
15
B
24
0.244
259.440
1562.841
16
B
30
0.279
324.300
1323.935
17
B
36
0.252
389.160
1585.469
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