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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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
Username
✕
perms_num
✕
Volume
✕
1
0.010
mse-gucc
1
8000.000
2
0.103
mse-gucc
1
7502.572
3
0.514
mse-gucc
1
4843.699
4
0.010
mse-gucc
1
8000.000
5
0.777
mse-gucc
1
4901.317
6
0.842
mse-gucc
1
3491.818
7
0.043
mse-gucc
1
7583.240
8
0.877
mse-gucc
1
4326.471
9
0.009
mse-gucc
2
8000.000
10
0.692
mse-gucc
2
3306.728
11
0.295
mse-gucc
1
3208.464
12
2.070
mse-gucc
1
4843.897
13
0.668
mse-gucc
1
4350.536
14
1.121
mse-gucc
1
4919.381
15
0.866
mse-gucc
1
5597.694
16
0.389
mse-gucc
1
4564.732
17
0.062
mse-gucc
2
7498.766
18
0.009
mse-gucc
2
8000.000
19
0.008
mse-gucc
1
8000.000
20
0.010
mse-gucc
1
8000.000
21
1.042
mse-gucc
1
5184.820
22
0.009
mse-gucc
1
8000.000
23
0.008
mse-gucc
1
8000.000
24
0.579
mse-gucc
2
4740.028
25
0.010
mse-gucc
1
8000.000
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