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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 126-150 out of 414
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Maximum stress
✕
Number of atoms
✕
perms_num
✕
Username
✕
Age
✕
Maximum force
✕
126
C
60
H
18
0.001
78
2
mse-gucc
53M
0.603
127
C
60
H
18
0.000
78
1
mse-gucc
53M
0.406
128
C
60
H
18
0.005
78
2
mse-gucc
53M
0.860
129
C
60
H
18
0.002
78
1
mse-gucc
53M
0.836
130
C
60
H
18
0.002
78
2
mse-gucc
53M
0.728
131
C
60
H
18
0.001
78
1
mse-gucc
53M
0.428
132
C
60
H
18
0.001
78
2
mse-gucc
53M
0.981
133
C
60
H
18
0.000
78
2
mse-gucc
53M
0.009
134
C
60
H
18
0.001
78
2
mse-gucc
53M
0.745
135
C
60
H
18
0.000
78
2
mse-gucc
53M
0.211
136
C
60
H
18
0.001
78
1
mse-gucc
53M
1.121
137
C
60
H
18
0.002
78
1
mse-gucc
53M
1.178
138
C
60
H
18
0.000
78
2
mse-gucc
53M
0.009
139
C
60
H
18
0.000
78
2
mse-gucc
53M
0.009
140
C
60
H
18
0.003
78
2
mse-gucc
53M
1.262
141
C
60
H
18
0.000
78
1
mse-gucc
53M
0.010
142
C
60
H
18
0.001
78
1
mse-gucc
53M
0.359
143
C
60
H
18
0.000
78
2
mse-gucc
53M
0.620
144
C
60
H
18
0.000
78
2
mse-gucc
53M
0.302
145
C
60
H
18
0.001
78
2
mse-gucc
53M
0.723
146
C
60
H
18
0.001
78
1
mse-gucc
53M
0.344
147
C
60
H
18
0.002
78
2
mse-gucc
53M
0.837
148
C
60
H
18
0.002
78
2
mse-gucc
53M
0.771
149
C
60
H
18
0.000
78
4
mse-gucc
53M
0.008
150
C
60
H
18
0.001
78
1
mse-gucc
53M
0.840
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