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SAGAR
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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 126-150 out of 414
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ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
100
200
Formula
✕
Volume
✕
Username
✕
Age
✕
Charge
✕
C
60
H
18
4318.091
mse-gucc
53M
0.000
C
60
H
18
6644.899
mse-gucc
53M
0.000
C
60
H
18
4390.299
mse-gucc
53M
0.000
C
60
H
18
3693.199
mse-gucc
53M
0.000
C
60
H
18
3589.963
mse-gucc
53M
0.000
C
60
H
18
4199.204
mse-gucc
53M
0.000
C
60
H
18
3932.583
mse-gucc
53M
0.000
C
60
H
18
8000.000
mse-gucc
53M
0.000
C
60
H
18
5678.330
mse-gucc
53M
0.000
C
60
H
18
6807.479
mse-gucc
53M
0.000
C
60
H
18
4300.008
mse-gucc
53M
0.000
C
60
H
18
5083.044
mse-gucc
53M
0.000
C
60
H
18
8000.000
mse-gucc
53M
0.000
C
60
H
18
8000.000
mse-gucc
53M
0.000
C
60
H
18
5003.219
mse-gucc
53M
0.000
C
60
H
18
8000.000
mse-gucc
53M
0.000
C
60
H
18
5189.686
mse-gucc
53M
0.000
C
60
H
18
4728.098
mse-gucc
53M
0.000
C
60
H
18
6352.521
mse-gucc
53M
0.000
C
60
H
18
5131.039
mse-gucc
53M
0.000
C
60
H
18
3865.164
mse-gucc
53M
0.000
C
60
H
18
5691.049
mse-gucc
53M
0.000
C
60
H
18
5399.219
mse-gucc
53M
0.000
C
60
H
18
8000.000
mse-gucc
53M
0.000
C
60
H
18
5236.911
mse-gucc
53M
0.000
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