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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)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Mass
✕
Energy
✕
1
17285.869
-618.428
2
17285.869
-621.687
3
17285.869
-618.311
4
17285.869
-621.514
5
17285.869
-619.817
6
17285.869
-623.329
7
17285.869
-621.997
8
17285.869
-553.820
9
17285.869
-620.528
10
17285.869
-621.168
11
17285.869
-620.785
12
17285.869
-621.324
13
17285.869
-618.480
14
17285.869
-619.357
15
17285.869
-618.815
16
17285.869
-552.041
17
17285.869
-617.670
18
17285.869
-616.418
19
17285.869
-554.813
20
17285.869
-620.064
21
17285.869
-619.128
22
17285.869
-618.747
23
17285.869
-620.154
24
17285.869
-619.367
25
17285.869
-620.729
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