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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 1-25 out of 31
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
↓
Volume
✕
Age
✕
50
C
60
H
24
372.574
57M
150
C
60
H
24
600.299
57M
30
C
60
H
24
662.867
57M
142
C
60
H
24
667.772
57M
111
C
60
H
24
896.416
57M
8
C
60
H
24
1365.100
57M
19
C
60
H
24
1435.733
57M
16
C
60
H
24
1456.903
57M
138
C
60
H
24
1570.550
57M
36
C
60
H
24
1655.683
57M
84
C
60
H
24
3004.768
57M
87
C
60
H
24
3334.367
57M
27
C
60
H
24
3336.302
57M
58
C
60
H
24
3431.667
57M
90
C
60
H
24
3477.158
57M
43
C
60
H
24
3592.390
57M
110
C
60
H
24
3636.677
57M
75
C
60
H
24
3640.236
57M
115
C
60
H
24
3713.968
57M
42
C
60
H
24
3745.303
57M
53
C
60
H
24
3767.061
57M
51
C
60
H
24
3804.062
57M
144
C
60
H
24
3836.673
57M
65
C
60
H
24
3861.121
57M
73
C
60
H
24
3898.493
57M
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