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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 101-125 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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
101
C
60
H
18
5059.284
mse-gucc
102
C
60
H
18
7797.880
mse-gucc
103
C
60
H
18
3911.993
mse-gucc
104
C
60
H
18
3861.119
mse-gucc
105
C
60
H
18
8000.000
mse-gucc
106
C
60
H
18
5039.682
mse-gucc
107
C
60
H
18
6768.998
mse-gucc
108
C
60
H
18
4979.050
mse-gucc
109
C
60
H
18
8000.000
mse-gucc
110
C
60
H
18
8000.000
mse-gucc
111
C
60
H
18
6471.926
mse-gucc
112
C
60
H
18
3565.022
mse-gucc
113
C
60
H
18
6767.178
mse-gucc
114
C
60
H
18
8000.000
mse-gucc
115
C
60
H
18
8000.000
mse-gucc
116
C
60
H
18
6841.962
mse-gucc
117
C
60
H
18
5693.452
mse-gucc
118
C
60
H
18
8000.000
mse-gucc
119
C
60
H
18
3772.347
mse-gucc
120
C
60
H
18
1975.953
mse-gucc
121
C
60
H
18
8000.000
mse-gucc
122
C
60
H
18
5877.420
mse-gucc
123
C
60
H
18
1724.406
mse-gucc
124
C
60
H
18
3308.768
mse-gucc
125
C
60
H
18
8000.000
mse-gucc
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