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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 101-125 out of 517
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C_rate
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)
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
✕
mean_energy
✕
101
B
5
C
6
N
5
0.608
102
B
5
C
6
N
5
0.322
103
B
5
C
6
N
5
0.388
104
B
5
C
6
N
5
0.412
105
B
5
C
6
N
5
0.518
106
B
5
C
6
N
5
0.435
107
B
5
C
6
N
5
0.581
108
B
5
C
6
N
5
0.473
109
B
5
C
6
N
5
0.500
110
B
5
C
6
N
5
0.474
111
B
5
C
6
N
5
0.385
112
B
5
C
6
N
5
0.346
113
B
5
C
6
N
5
0.262
114
B
5
C
6
N
5
0.490
115
B
6
C
4
N
6
0.373
116
B
6
C
4
N
6
0.367
117
B
6
C
4
N
6
0.460
118
B
6
C
4
N
6
0.285
119
B
6
C
4
N
6
0.551
120
B
6
C
4
N
6
0.324
121
B
6
C
4
N
6
0.198
122
B
6
C
4
N
6
0.348
123
B
6
C
4
N
6
0.343
124
B
7
C
2
N
7
0.168
125
B
7
C
2
N
7
0.259
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