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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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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
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
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ID
✕
Volume
✕
Charge
✕
1
92.675
0.000
2
92.808
0.000
3
92.392
0.000
4
92.730
0.000
5
93.729
0.000
6
94.575
0.000
7
94.033
0.000
8
93.826
0.000
9
94.215
0.000
10
93.770
0.000
11
94.158
0.000
12
94.468
0.000
13
93.417
0.000
14
94.209
0.000
15
93.901
0.000
16
93.603
0.000
17
94.278
0.000
18
93.604
0.000
19
93.463
0.000
20
93.087
0.000
21
93.680
0.000
22
94.075
0.000
23
95.813
0.000
24
95.409
0.000
25
94.679
0.000
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