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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
perms_num
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 26-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Volume
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
26
4647.561
1.485
0.006
17285.869
27
3336.302
1.470
0.007
17285.869
28
8000.000
0.009
0.000
17285.869
29
8000.000
0.006
0.000
17285.869
30
662.867
38.633
1.215
17285.869
31
4965.938
0.575
0.001
17285.869
32
5231.929
0.892
0.001
17285.869
33
8000.000
0.010
0.000
17285.869
34
4371.168
0.560
0.001
17285.869
35
4247.095
0.978
0.001
17285.869
36
1655.683
14.719
0.238
17285.869
37
6986.559
0.234
0.000
17285.869
38
7770.714
0.170
0.000
17285.869
39
4210.023
0.365
0.001
17285.869
40
8000.000
0.008
0.000
17285.869
41
4162.465
0.342
0.001
17285.869
42
3745.303
1.033
0.000
17285.869
43
3592.390
0.429
0.001
17285.869
44
4118.665
0.554
0.001
17285.869
45
3946.720
0.830
0.000
17285.869
46
4850.009
1.270
0.002
17285.869
47
6482.213
1.014
0.000
17285.869
48
3975.722
0.726
0.001
17285.869
49
4696.382
1.096
0.001
17285.869
50
372.574
952.982
5.292
17285.869
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