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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)
Maximum force (fmax)
gap
Uniqe row ID (id)
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
Formula
✕
Volume
✕
Energy
✕
Charge
✕
BC
14
N
92.675
-140.733
0.000
BC
14
N
92.808
-140.331
0.000
BC
14
N
92.392
-141.927
0.000
BC
14
N
92.730
-140.519
0.000
B
2
C
12
N
2
93.729
-138.203
0.000
B
2
C
12
N
2
94.575
-135.212
0.000
B
2
C
12
N
2
94.033
-136.832
0.000
B
2
C
12
N
2
93.826
-137.891
0.000
B
2
C
12
N
2
94.215
-136.002
0.000
B
2
C
12
N
2
93.770
-137.940
0.000
B
2
C
12
N
2
94.158
-136.562
0.000
B
2
C
12
N
2
94.468
-135.205
0.000
B
2
C
12
N
2
93.417
-139.298
0.000
B
2
C
12
N
2
94.209
-136.011
0.000
B
2
C
12
N
2
93.901
-137.209
0.000
B
2
C
12
N
2
93.603
-138.603
0.000
B
2
C
12
N
2
94.278
-135.830
0.000
B
2
C
12
N
2
93.604
-138.334
0.000
B
2
C
12
N
2
93.463
-138.695
0.000
B
2
C
12
N
2
93.087
-140.744
0.000
B
2
C
12
N
2
93.680
-138.331
0.000
B
2
C
12
N
2
94.075
-136.400
0.000
B
3
C
10
N
3
95.813
-131.297
0.000
B
3
C
10
N
3
95.409
-133.253
0.000
B
3
C
10
N
3
94.679
-136.205
0.000
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