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SAGAR
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 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
gap
Magnetic moment (magmom)
mean_energy
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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↓
ID
✕
Formula
✕
Number of atoms
✕
Charge
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
Energy
✕
1
BC
14
N
16
0.000
192.971
0.000
0.009
-140.733
2
BC
14
N
16
0.000
192.971
0.000
0.002
-140.331
3
BC
14
N
16
0.000
192.971
0.000
0.009
-141.927
4
BC
14
N
16
0.000
192.971
0.000
0.005
-140.519
5
B
2
C
12
N
2
16
0.000
193.766
0.000
0.004
-138.203
6
B
2
C
12
N
2
16
0.000
193.766
0.000
0.013
-135.212
7
B
2
C
12
N
2
16
0.000
193.766
0.000
0.007
-136.832
8
B
2
C
12
N
2
16
0.000
193.766
0.000
0.004
-137.891
9
B
2
C
12
N
2
16
0.000
193.766
0.000
0.006
-136.002
10
B
2
C
12
N
2
16
0.000
193.766
0.000
0.004
-137.940
11
B
2
C
12
N
2
16
0.000
193.766
0.000
0.007
-136.562
12
B
2
C
12
N
2
16
0.000
193.766
0.001
0.008
-135.205
13
B
2
C
12
N
2
16
0.000
193.766
0.000
0.007
-139.298
14
B
2
C
12
N
2
16
0.000
193.766
0.000
0.007
-136.011
15
B
2
C
12
N
2
16
0.000
193.766
0.000
0.009
-137.209
16
B
2
C
12
N
2
16
0.000
193.766
0.000
0.006
-138.603
17
B
2
C
12
N
2
16
0.000
193.766
0.000
0.009
-135.830
18
B
2
C
12
N
2
16
0.000
193.766
0.000
0.008
-138.334
19
B
2
C
12
N
2
16
0.000
193.766
0.000
0.008
-138.695
20
B
2
C
12
N
2
16
0.000
193.766
0.001
0.008
-140.744
21
B
2
C
12
N
2
16
0.000
193.766
0.000
0.008
-138.331
22
B
2
C
12
N
2
16
0.000
193.766
0.000
0.009
-136.400
23
B
3
C
10
N
3
16
0.000
194.561
0.000
0.009
-131.297
24
B
3
C
10
N
3
16
0.000
194.561
0.000
0.007
-133.253
25
B
3
C
10
N
3
16
0.000
194.561
0.000
0.005
-136.205
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