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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 31
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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_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Mass
✕
Maximum stress
✕
Age
✕
1
0.010
17285.869
0.000
58M
2
0.103
17285.869
0.000
58M
3
0.514
17285.869
0.001
58M
4
0.010
17285.869
0.000
58M
5
0.777
17285.869
0.001
58M
6
0.842
17285.869
0.001
58M
7
0.043
17285.869
0.000
58M
8
0.877
17285.869
0.001
58M
9
0.009
17285.869
0.000
58M
10
0.692
17285.869
0.001
58M
11
0.295
17285.869
0.001
58M
12
2.070
17285.869
0.001
58M
13
0.668
17285.869
0.002
58M
14
1.121
17285.869
0.005
58M
15
0.866
17285.869
0.001
58M
16
0.389
17285.869
0.001
58M
17
0.062
17285.869
0.000
58M
18
0.009
17285.869
0.000
58M
19
0.008
17285.869
0.000
58M
20
0.010
17285.869
0.000
58M
21
1.042
17285.869
0.003
58M
22
0.009
17285.869
0.000
58M
23
0.008
17285.869
0.000
58M
24
0.579
17285.869
0.001
58M
25
0.010
17285.869
0.000
58M
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