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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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 101-0 out of 0
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
C_rate
✕
101
B
5
C
6
N
5
0.375
102
B
5
C
6
N
5
0.375
103
B
5
C
6
N
5
0.375
104
B
5
C
6
N
5
0.375
105
B
5
C
6
N
5
0.375
106
B
5
C
6
N
5
0.375
107
B
5
C
6
N
5
0.375
108
B
5
C
6
N
5
0.375
109
B
5
C
6
N
5
0.375
110
B
5
C
6
N
5
0.375
111
B
5
C
6
N
5
0.375
112
B
5
C
6
N
5
0.375
113
B
5
C
6
N
5
0.375
114
B
5
C
6
N
5
0.375
115
B
6
C
4
N
6
0.250
116
B
6
C
4
N
6
0.250
117
B
6
C
4
N
6
0.250
118
B
6
C
4
N
6
0.250
119
B
6
C
4
N
6
0.250
120
B
6
C
4
N
6
0.250
121
B
6
C
4
N
6
0.250
122
B
6
C
4
N
6
0.250
123
B
6
C
4
N
6
0.250
124
B
7
C
2
N
7
0.125
125
B
7
C
2
N
7
0.125
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