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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 1-25 out of 127
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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
C_rate
✕
1
BC
14
N
92.675
0.875
2
BC
14
N
92.808
0.875
3
BC
14
N
92.392
0.875
4
BC
14
N
92.730
0.875
5
B
2
C
12
N
2
93.729
0.750
6
B
2
C
12
N
2
94.575
0.750
7
B
2
C
12
N
2
94.033
0.750
8
B
2
C
12
N
2
93.826
0.750
9
B
2
C
12
N
2
94.215
0.750
10
B
2
C
12
N
2
93.770
0.750
11
B
2
C
12
N
2
94.158
0.750
12
B
2
C
12
N
2
94.468
0.750
13
B
2
C
12
N
2
93.417
0.750
14
B
2
C
12
N
2
94.209
0.750
15
B
2
C
12
N
2
93.901
0.750
16
B
2
C
12
N
2
93.603
0.750
17
B
2
C
12
N
2
94.278
0.750
18
B
2
C
12
N
2
93.604
0.750
19
B
2
C
12
N
2
93.463
0.750
20
B
2
C
12
N
2
93.087
0.750
21
B
2
C
12
N
2
93.680
0.750
22
B
2
C
12
N
2
94.075
0.750
23
B
3
C
10
N
3
95.813
0.625
24
B
3
C
10
N
3
95.409
0.625
25
B
3
C
10
N
3
94.679
0.625
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