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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)
Rows: 25
10
25
50
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ID
✕
Volume
✕
Maximum force
✕
Username
✕
1
8000.000
0.010
mse-gucc
2
7502.572
0.103
mse-gucc
3
4843.699
0.514
mse-gucc
4
8000.000
0.010
mse-gucc
5
4901.317
0.777
mse-gucc
6
3491.818
0.842
mse-gucc
7
7583.240
0.043
mse-gucc
8
4326.471
0.877
mse-gucc
9
8000.000
0.009
mse-gucc
10
3306.728
0.692
mse-gucc
11
3208.464
0.295
mse-gucc
12
4843.897
2.070
mse-gucc
13
4350.536
0.668
mse-gucc
14
4919.381
1.121
mse-gucc
15
5597.694
0.866
mse-gucc
16
4564.732
0.389
mse-gucc
17
7498.766
0.062
mse-gucc
18
8000.000
0.009
mse-gucc
19
8000.000
0.008
mse-gucc
20
8000.000
0.010
mse-gucc
21
5184.820
1.042
mse-gucc
22
8000.000
0.009
mse-gucc
23
8000.000
0.008
mse-gucc
24
4740.028
0.579
mse-gucc
25
8000.000
0.010
mse-gucc
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