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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 26-31 out of 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Volume
✕
Energy
✕
Charge
✕
26
B
3
C
10
N
3
16
95.380
-133.654
0.000
27
B
3
C
10
N
3
16
94.231
-137.538
0.000
28
B
3
C
10
N
3
16
95.145
-134.492
0.000
29
B
3
C
10
N
3
16
95.419
-133.096
0.000
30
B
3
C
10
N
3
16
94.144
-138.028
0.000
31
B
3
C
10
N
3
16
94.741
-135.581
0.000
32
B
3
C
10
N
3
16
94.271
-136.981
0.000
33
B
3
C
10
N
3
16
95.097
-134.246
0.000
34
B
3
C
10
N
3
16
94.450
-136.616
0.000
35
B
3
C
10
N
3
16
94.565
-136.045
0.000
36
B
3
C
10
N
3
16
94.316
-137.031
0.000
37
B
3
C
10
N
3
16
94.970
-135.294
0.000
38
B
3
C
10
N
3
16
94.810
-135.610
0.000
39
B
3
C
10
N
3
16
96.276
-130.128
0.000
40
B
3
C
10
N
3
16
93.896
-139.026
0.000
41
B
3
C
10
N
3
16
95.462
-133.536
0.000
42
B
3
C
10
N
3
16
95.073
-134.821
0.000
43
B
3
C
10
N
3
16
95.360
-133.286
0.000
44
B
3
C
10
N
3
16
94.447
-137.027
0.000
45
B
3
C
10
N
3
16
94.594
-135.979
0.000
46
B
3
C
10
N
3
16
95.320
-133.930
0.000
47
B
3
C
10
N
3
16
94.647
-135.987
0.000
48
B
3
C
10
N
3
16
95.874
-132.310
0.000
49
B
3
C
10
N
3
16
94.859
-135.304
0.000
50
B
3
C
10
N
3
16
94.677
-135.624
0.000
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