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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 51-0 out of 0
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Maximum force
✕
Username
✕
51
C
60
H
24
0.770
mse-gucc
52
C
60
H
24
0.641
mse-gucc
53
C
60
H
24
0.770
mse-gucc
54
C
60
H
24
0.608
mse-gucc
55
C
60
H
24
0.301
mse-gucc
56
C
60
H
24
0.787
mse-gucc
57
C
60
H
24
0.505
mse-gucc
58
C
60
H
24
1.221
mse-gucc
59
C
60
H
24
0.219
mse-gucc
60
C
60
H
24
0.353
mse-gucc
61
C
60
H
24
1.193
mse-gucc
62
C
60
H
24
0.035
mse-gucc
63
C
60
H
24
0.965
mse-gucc
64
C
60
H
24
0.239
mse-gucc
65
C
60
H
24
1.387
mse-gucc
66
C
60
H
24
0.613
mse-gucc
67
C
60
H
24
0.622
mse-gucc
68
C
60
H
24
0.566
mse-gucc
69
C
60
H
24
0.087
mse-gucc
70
C
60
H
24
0.723
mse-gucc
71
C
60
H
24
0.883
mse-gucc
72
C
60
H
24
1.256
mse-gucc
73
C
60
H
24
1.578
mse-gucc
74
C
60
H
24
0.429
mse-gucc
75
C
60
H
24
1.136
mse-gucc
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