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MATLAB-code
ASE database
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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
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
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 414
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Maximum stress
✕
Charge
✕
Energy
✕
1
0.000
0.000
-618.428
2
0.000
0.000
-621.687
3
0.000
0.000
-618.311
4
0.001
0.000
-621.514
5
0.000
0.000
-619.817
6
0.004
0.000
-623.329
7
0.000
0.000
-621.997
8
0.304
0.000
-553.820
9
0.000
0.000
-620.528
10
0.000
0.000
-621.168
11
0.000
0.000
-620.785
12
0.000
0.000
-621.324
13
0.001
0.000
-618.480
14
0.003
0.000
-619.357
15
0.001
0.000
-618.815
16
0.266
0.000
-552.041
17
0.001
0.000
-617.670
18
0.000
0.000
-616.418
19
0.279
0.000
-554.813
20
0.000
0.000
-620.064
21
0.000
0.000
-619.128
22
0.000
0.000
-618.747
23
0.002
0.000
-620.154
24
0.000
0.000
-619.367
25
0.001
0.000
-620.729
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