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SAGAR
Database
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 376-400 out of 414
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VASP file
last_column file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Maximum force
✕
Username
✕
C
60
H
24
vasp
0.010
mse-gucc
C
60
H
24
vasp
0.016
mse-gucc
C
60
H
24
vasp
0.091
mse-gucc
C
60
H
24
vasp
0.013
mse-gucc
C
60
H
24
vasp
0.010
mse-gucc
C
60
H
24
vasp
0.008
mse-gucc
C
60
H
24
vasp
0.009
mse-gucc
C
60
H
24
vasp
0.016
mse-gucc
C
60
H
24
vasp
0.010
mse-gucc
C
60
H
24
vasp
0.007
mse-gucc
C
60
H
24
vasp
0.012
mse-gucc
C
60
H
24
vasp
0.016
mse-gucc
C
60
H
24
vasp
0.011
mse-gucc
C
60
H
24
vasp
0.021
mse-gucc
C
60
H
24
vasp
0.033
mse-gucc
C
60
H
24
vasp
0.019
mse-gucc
C
60
H
24
vasp
0.025
mse-gucc
C
60
H
24
vasp
0.026
mse-gucc
C
60
H
24
vasp
0.015
mse-gucc
C
60
H
24
vasp
0.011
mse-gucc
C
60
H
24
vasp
0.023
mse-gucc
C
60
H
24
vasp
0.018
mse-gucc
C
60
H
24
vasp
0.014
mse-gucc
C
60
H
24
vasp
0.032
mse-gucc
C
60
H
24
vasp
0.013
mse-gucc
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