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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 51-75 out of 414
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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)
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
✕
51
C
60
H
24
3804.062
52
C
60
H
24
4032.544
53
C
60
H
24
3767.061
54
C
60
H
24
4232.362
55
C
60
H
24
7057.543
56
C
60
H
24
4210.184
57
C
60
H
24
4304.360
58
C
60
H
24
3431.667
59
C
60
H
24
7144.651
60
C
60
H
24
6228.252
61
C
60
H
24
5573.402
62
C
60
H
24
7738.292
63
C
60
H
24
5786.753
64
C
60
H
24
7344.141
65
C
60
H
24
3861.121
66
C
60
H
24
4849.195
67
C
60
H
24
5775.214
68
C
60
H
24
6257.126
69
C
60
H
24
7657.507
70
C
60
H
24
6015.106
71
C
60
H
24
4976.585
72
C
60
H
24
5404.239
73
C
60
H
24
3898.493
74
C
60
H
24
5047.190
75
C
60
H
24
3640.236
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