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SAGAR
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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 1-50 out of 127
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
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: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1
BC
14
N
-140.733
2
BC
14
N
-140.331
3
BC
14
N
-141.927
4
BC
14
N
-140.519
5
B
2
C
12
N
2
-138.203
6
B
2
C
12
N
2
-135.212
7
B
2
C
12
N
2
-136.832
8
B
2
C
12
N
2
-137.891
9
B
2
C
12
N
2
-136.002
10
B
2
C
12
N
2
-137.940
11
B
2
C
12
N
2
-136.562
12
B
2
C
12
N
2
-135.205
13
B
2
C
12
N
2
-139.298
14
B
2
C
12
N
2
-136.011
15
B
2
C
12
N
2
-137.209
16
B
2
C
12
N
2
-138.603
17
B
2
C
12
N
2
-135.830
18
B
2
C
12
N
2
-138.334
19
B
2
C
12
N
2
-138.695
20
B
2
C
12
N
2
-140.744
21
B
2
C
12
N
2
-138.331
22
B
2
C
12
N
2
-136.400
23
B
3
C
10
N
3
-131.297
24
B
3
C
10
N
3
-133.253
25
B
3
C
10
N
3
-136.205
26
B
3
C
10
N
3
-133.654
27
B
3
C
10
N
3
-137.538
28
B
3
C
10
N
3
-134.492
29
B
3
C
10
N
3
-133.096
30
B
3
C
10
N
3
-138.028
31
B
3
C
10
N
3
-135.581
32
B
3
C
10
N
3
-136.981
33
B
3
C
10
N
3
-134.246
34
B
3
C
10
N
3
-136.616
35
B
3
C
10
N
3
-136.045
36
B
3
C
10
N
3
-137.031
37
B
3
C
10
N
3
-135.294
38
B
3
C
10
N
3
-135.610
39
B
3
C
10
N
3
-130.128
40
B
3
C
10
N
3
-139.026
41
B
3
C
10
N
3
-133.536
42
B
3
C
10
N
3
-134.821
43
B
3
C
10
N
3
-133.286
44
B
3
C
10
N
3
-137.027
45
B
3
C
10
N
3
-135.979
46
B
3
C
10
N
3
-133.930
47
B
3
C
10
N
3
-135.987
48
B
3
C
10
N
3
-132.310
49
B
3
C
10
N
3
-135.304
50
B
3
C
10
N
3
-135.624
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