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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)
Net charge in unit cell (charge)
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
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200
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ID
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
1
0.000
17285.869
0.008
2
0.000
17285.869
0.009
3
0.000
17285.869
0.009
4
0.000
17285.869
0.007
5
0.000
17285.869
0.010
6
0.000
17285.869
0.008
7
0.000
17285.869
0.009
8
0.000
17285.869
0.007
9
0.000
17285.869
0.009
10
0.000
17285.869
0.009
11
0.000
17285.869
0.009
12
0.000
17285.869
0.007
13
0.000
17285.869
0.010
14
0.000
17285.869
0.009
15
0.000
17285.869
0.008
16
0.000
17285.869
0.009
17
0.000
17285.869
0.009
18
0.000
17285.869
0.010
19
0.000
17285.869
0.009
20
0.000
17285.869
0.009
21
0.000
17285.869
0.008
22
0.000
17285.869
0.010
23
0.000
17285.869
0.009
24
0.000
17285.869
0.035
25
0.000
17285.869
0.010
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