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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 176-200 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)
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)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Volume
✕
C
60
H
18
vasp
4277.044
C
60
H
18
vasp
4621.950
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
7163.722
C
60
H
18
vasp
5685.236
C
60
H
18
vasp
3813.034
C
60
H
18
vasp
6773.446
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
3800.311
C
60
H
18
vasp
6963.532
C
60
H
18
vasp
5341.106
C
60
H
18
vasp
4884.844
C
60
H
18
vasp
7621.585
C
60
H
18
vasp
5047.702
C
60
H
18
vasp
3696.282
C
60
H
18
vasp
4448.744
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
4545.284
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
8000.000
C
60
H
18
vasp
4440.896
C
60
H
18
vasp
4367.222
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