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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 51-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
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
✕
Charge
✕
51
C
60
H
24
3804.062
0.000
52
C
60
H
24
4032.544
0.000
53
C
60
H
24
3767.061
0.000
54
C
60
H
24
4232.362
0.000
55
C
60
H
24
7057.543
0.000
56
C
60
H
24
4210.184
0.000
57
C
60
H
24
4304.360
0.000
58
C
60
H
24
3431.667
0.000
59
C
60
H
24
7144.651
0.000
60
C
60
H
24
6228.252
0.000
61
C
60
H
24
5573.402
0.000
62
C
60
H
24
7738.292
0.000
63
C
60
H
24
5786.753
0.000
64
C
60
H
24
7344.141
0.000
65
C
60
H
24
3861.121
0.000
66
C
60
H
24
4849.195
0.000
67
C
60
H
24
5775.214
0.000
68
C
60
H
24
6257.126
0.000
69
C
60
H
24
7657.507
0.000
70
C
60
H
24
6015.106
0.000
71
C
60
H
24
4976.585
0.000
72
C
60
H
24
5404.239
0.000
73
C
60
H
24
3898.493
0.000
74
C
60
H
24
5047.190
0.000
75
C
60
H
24
3640.236
0.000
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