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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 101-125 out of 414
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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
✕
Calculator
✕
Volume
✕
101
C
60
H
18
vasp
5059.284
102
C
60
H
18
vasp
7797.880
103
C
60
H
18
vasp
3911.993
104
C
60
H
18
vasp
3861.119
105
C
60
H
18
vasp
8000.000
106
C
60
H
18
vasp
5039.682
107
C
60
H
18
vasp
6768.998
108
C
60
H
18
vasp
4979.050
109
C
60
H
18
vasp
8000.000
110
C
60
H
18
vasp
8000.000
111
C
60
H
18
vasp
6471.926
112
C
60
H
18
vasp
3565.022
113
C
60
H
18
vasp
6767.178
114
C
60
H
18
vasp
8000.000
115
C
60
H
18
vasp
8000.000
116
C
60
H
18
vasp
6841.962
117
C
60
H
18
vasp
5693.452
118
C
60
H
18
vasp
8000.000
119
C
60
H
18
vasp
3772.347
120
C
60
H
18
vasp
1975.953
121
C
60
H
18
vasp
8000.000
122
C
60
H
18
vasp
5877.420
123
C
60
H
18
vasp
1724.406
124
C
60
H
18
vasp
3308.768
125
C
60
H
18
vasp
8000.000
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