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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
perms_number
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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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Charge
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
1
0.000
0.000
0.008
17285.869
2
0.000
0.000
0.009
17285.869
3
0.000
0.000
0.009
17285.869
4
0.000
0.000
0.007
17285.869
5
0.000
0.000
0.010
17285.869
6
0.000
0.000
0.008
17285.869
7
0.000
0.000
0.009
17285.869
8
0.000
0.000
0.007
17285.869
9
0.000
0.000
0.009
17285.869
10
0.000
0.000
0.009
17285.869
11
0.000
0.000
0.009
17285.869
12
0.000
0.000
0.007
17285.869
13
0.000
0.000
0.010
17285.869
14
0.000
0.000
0.009
17285.869
15
0.000
0.000
0.008
17285.869
16
0.000
0.000
0.009
17285.869
17
0.000
0.000
0.009
17285.869
18
0.000
0.000
0.010
17285.869
19
0.000
0.000
0.009
17285.869
20
0.000
0.000
0.009
17285.869
21
0.000
0.000
0.008
17285.869
22
0.000
0.000
0.010
17285.869
23
0.000
0.000
0.009
17285.869
24
0.000
0.000
0.035
17285.869
25
0.000
0.000
0.010
17285.869
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