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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 51-75 out of 414
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VASP file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Volume
✕
Calculator
✕
51
C
60
H
18
4754.604
vasp
52
C
60
H
18
4371.561
vasp
53
C
60
H
18
8000.000
vasp
54
C
60
H
18
8000.000
vasp
55
C
60
H
18
8000.000
vasp
56
C
60
H
18
7542.702
vasp
57
C
60
H
18
5131.390
vasp
58
C
60
H
18
8000.000
vasp
59
C
60
H
18
7771.967
vasp
60
C
60
H
18
6701.678
vasp
61
C
60
H
18
7634.580
vasp
62
C
60
H
18
7667.294
vasp
63
C
60
H
18
7682.687
vasp
64
C
60
H
18
7721.960
vasp
65
C
60
H
18
7679.189
vasp
66
C
60
H
18
7821.192
vasp
67
C
60
H
18
7625.606
vasp
68
C
60
H
18
7729.419
vasp
69
C
60
H
18
7492.515
vasp
70
C
60
H
18
7771.328
vasp
71
C
60
H
18
7584.493
vasp
72
C
60
H
18
6626.567
vasp
73
C
60
H
18
7562.596
vasp
74
C
60
H
18
6506.858
vasp
75
C
60
H
18
8000.000
vasp
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