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