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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)
Net charge in unit cell (charge)
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
100
200
↓
ID
✕
Energy
✕
Mass
✕
Maximum force
✕
Maximum stress
✕
1
-140.733
17285.869
0.009
0.000
2
-140.331
17285.869
0.002
0.000
3
-141.927
17285.869
0.009
0.000
4
-140.519
17285.869
0.005
0.000
5
-138.203
17285.869
0.004
0.000
6
-135.212
17285.869
0.013
0.000
7
-136.832
17285.869
0.007
0.000
8
-137.891
17285.869
0.004
0.000
9
-136.002
17285.869
0.006
0.000
10
-137.940
17285.869
0.004
0.000
11
-136.562
17285.869
0.007
0.000
12
-135.205
17285.869
0.008
0.001
13
-139.298
17285.869
0.007
0.000
14
-136.011
17285.869
0.007
0.000
15
-137.209
17285.869
0.009
0.000
16
-138.603
17285.869
0.006
0.000
17
-135.830
17285.869
0.009
0.000
18
-138.334
17285.869
0.008
0.000
19
-138.695
17285.869
0.008
0.000
20
-140.744
17285.869
0.008
0.001
21
-138.331
17285.869
0.008
0.000
22
-136.400
17285.869
0.009
0.000
23
-131.297
17285.869
0.009
0.000
24
-133.253
17285.869
0.007
0.000
25
-136.205
17285.869
0.005
0.000
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