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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)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Maximum force
✕
1
8000.000
0.010
2
7502.572
0.103
3
4843.699
0.514
4
8000.000
0.010
5
4901.317
0.777
6
3491.818
0.842
7
7583.240
0.043
8
4326.471
0.877
9
8000.000
0.009
10
3306.728
0.692
11
3208.464
0.295
12
4843.897
2.070
13
4350.536
0.668
14
4919.381
1.121
15
5597.694
0.866
16
4564.732
0.389
17
7498.766
0.062
18
8000.000
0.009
19
8000.000
0.008
20
8000.000
0.010
21
5184.820
1.042
22
8000.000
0.009
23
8000.000
0.008
24
4740.028
0.579
25
8000.000
0.010
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