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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
gap
Magnetic moment (magmom)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
C_rate
✕
1
0.009
0.000
17285.869
0.875
2
0.002
0.000
17285.869
0.875
3
0.009
0.000
17285.869
0.875
4
0.005
0.000
17285.869
0.875
5
0.004
0.000
17285.869
0.750
6
0.013
0.000
17285.869
0.750
7
0.007
0.000
17285.869
0.750
8
0.004
0.000
17285.869
0.750
9
0.006
0.000
17285.869
0.750
10
0.004
0.000
17285.869
0.750
11
0.007
0.000
17285.869
0.750
12
0.008
0.001
17285.869
0.750
13
0.007
0.000
17285.869
0.750
14
0.007
0.000
17285.869
0.750
15
0.009
0.000
17285.869
0.750
16
0.006
0.000
17285.869
0.750
17
0.009
0.000
17285.869
0.750
18
0.008
0.000
17285.869
0.750
19
0.008
0.000
17285.869
0.750
20
0.008
0.001
17285.869
0.750
21
0.008
0.000
17285.869
0.750
22
0.009
0.000
17285.869
0.750
23
0.009
0.000
17285.869
0.625
24
0.007
0.000
17285.869
0.625
25
0.005
0.000
17285.869
0.625
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