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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 127
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
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200
↓
ID
✕
Formula
✕
Volume
✕
gap
✕
1
BC
14
N
92.675
1.718
2
BC
14
N
92.808
1.381
3
BC
14
N
92.392
2.395
4
BC
14
N
92.730
1.354
5
B
2
C
12
N
2
93.729
1.613
6
B
2
C
12
N
2
94.575
0.009
7
B
2
C
12
N
2
94.033
0.427
8
B
2
C
12
N
2
93.826
1.070
9
B
2
C
12
N
2
94.215
0.926
10
B
2
C
12
N
2
93.770
1.212
11
B
2
C
12
N
2
94.158
0.279
12
B
2
C
12
N
2
94.468
0.006
13
B
2
C
12
N
2
93.417
2.031
14
B
2
C
12
N
2
94.209
0.855
15
B
2
C
12
N
2
93.901
1.125
16
B
2
C
12
N
2
93.603
2.164
17
B
2
C
12
N
2
94.278
0.198
18
B
2
C
12
N
2
93.604
1.047
19
B
2
C
12
N
2
93.463
1.846
20
B
2
C
12
N
2
93.087
2.911
21
B
2
C
12
N
2
93.680
1.391
22
B
2
C
12
N
2
94.075
0.849
23
B
3
C
10
N
3
95.813
0.295
24
B
3
C
10
N
3
95.409
0.018
25
B
3
C
10
N
3
94.679
1.480
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