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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)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Username
✕
101
C
60
H
24
1
mse-gucc
102
C
60
H
24
1
mse-gucc
103
C
60
H
24
1
mse-gucc
104
C
60
H
24
1
mse-gucc
105
C
60
H
24
1
mse-gucc
106
C
60
H
24
1
mse-gucc
107
C
60
H
24
1
mse-gucc
108
C
60
H
24
1
mse-gucc
109
C
60
H
24
1
mse-gucc
110
C
60
H
24
1
mse-gucc
111
C
60
H
24
1
mse-gucc
112
C
60
H
24
1
mse-gucc
113
C
60
H
24
1
mse-gucc
114
C
60
H
24
1
mse-gucc
115
C
60
H
24
1
mse-gucc
116
C
60
H
24
1
mse-gucc
117
C
60
H
24
1
mse-gucc
118
C
60
H
24
1
mse-gucc
119
C
60
H
24
1
mse-gucc
120
C
60
H
24
1
mse-gucc
121
C
60
H
24
1
mse-gucc
122
C
60
H
24
1
mse-gucc
123
C
60
H
24
1
mse-gucc
124
C
60
H
24
1
mse-gucc
125
C
60
H
24
1
mse-gucc
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