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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Username
✕
Volume
✕
51
C
60
H
24
0.000
mse-gucc
3804.062
52
C
60
H
24
0.000
mse-gucc
4032.544
53
C
60
H
24
0.000
mse-gucc
3767.061
54
C
60
H
24
0.000
mse-gucc
4232.362
55
C
60
H
24
0.000
mse-gucc
7057.543
56
C
60
H
24
0.000
mse-gucc
4210.184
57
C
60
H
24
0.000
mse-gucc
4304.360
58
C
60
H
24
0.000
mse-gucc
3431.667
59
C
60
H
24
0.000
mse-gucc
7144.651
60
C
60
H
24
0.000
mse-gucc
6228.252
61
C
60
H
24
0.000
mse-gucc
5573.402
62
C
60
H
24
0.000
mse-gucc
7738.292
63
C
60
H
24
0.000
mse-gucc
5786.753
64
C
60
H
24
0.000
mse-gucc
7344.141
65
C
60
H
24
0.000
mse-gucc
3861.121
66
C
60
H
24
0.000
mse-gucc
4849.195
67
C
60
H
24
0.000
mse-gucc
5775.214
68
C
60
H
24
0.000
mse-gucc
6257.126
69
C
60
H
24
0.000
mse-gucc
7657.507
70
C
60
H
24
0.000
mse-gucc
6015.106
71
C
60
H
24
0.000
mse-gucc
4976.585
72
C
60
H
24
0.000
mse-gucc
5404.239
73
C
60
H
24
0.000
mse-gucc
3898.493
74
C
60
H
24
0.000
mse-gucc
5047.190
75
C
60
H
24
0.000
mse-gucc
3640.236
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