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Database
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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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum force
✕
1
BC
14
N
-140.733
0.009
2
BC
14
N
-140.331
0.002
3
BC
14
N
-141.927
0.009
4
BC
14
N
-140.519
0.005
5
B
2
C
12
N
2
-138.203
0.004
6
B
2
C
12
N
2
-135.212
0.013
7
B
2
C
12
N
2
-136.832
0.007
8
B
2
C
12
N
2
-137.891
0.004
9
B
2
C
12
N
2
-136.002
0.006
10
B
2
C
12
N
2
-137.940
0.004
11
B
2
C
12
N
2
-136.562
0.007
12
B
2
C
12
N
2
-135.205
0.008
13
B
2
C
12
N
2
-139.298
0.007
14
B
2
C
12
N
2
-136.011
0.007
15
B
2
C
12
N
2
-137.209
0.009
16
B
2
C
12
N
2
-138.603
0.006
17
B
2
C
12
N
2
-135.830
0.009
18
B
2
C
12
N
2
-138.334
0.008
19
B
2
C
12
N
2
-138.695
0.008
20
B
2
C
12
N
2
-140.744
0.008
21
B
2
C
12
N
2
-138.331
0.008
22
B
2
C
12
N
2
-136.400
0.009
23
B
3
C
10
N
3
-131.297
0.009
24
B
3
C
10
N
3
-133.253
0.007
25
B
3
C
10
N
3
-136.205
0.005
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