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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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Username
✕
101
C
60
H
18
0.001
mse-gucc
102
C
60
H
18
0.000
mse-gucc
103
C
60
H
18
0.001
mse-gucc
104
C
60
H
18
0.001
mse-gucc
105
C
60
H
18
0.000
mse-gucc
106
C
60
H
18
0.001
mse-gucc
107
C
60
H
18
0.000
mse-gucc
108
C
60
H
18
0.002
mse-gucc
109
C
60
H
18
0.000
mse-gucc
110
C
60
H
18
0.000
mse-gucc
111
C
60
H
18
0.000
mse-gucc
112
C
60
H
18
0.000
mse-gucc
113
C
60
H
18
0.000
mse-gucc
114
C
60
H
18
0.000
mse-gucc
115
C
60
H
18
0.000
mse-gucc
116
C
60
H
18
0.000
mse-gucc
117
C
60
H
18
0.001
mse-gucc
118
C
60
H
18
0.000
mse-gucc
119
C
60
H
18
0.006
mse-gucc
120
C
60
H
18
0.062
mse-gucc
121
C
60
H
18
0.000
mse-gucc
122
C
60
H
18
0.000
mse-gucc
123
C
60
H
18
0.094
mse-gucc
124
C
60
H
18
0.000
mse-gucc
125
C
60
H
18
0.000
mse-gucc
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