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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 101-125 out of 414
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Time since creation (age)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Mass
✕
Charge
✕
Calculator
✕
101
C
60
H
18
738.804
0.000
vasp
102
C
60
H
18
738.804
0.000
vasp
103
C
60
H
18
738.804
0.000
vasp
104
C
60
H
18
738.804
0.000
vasp
105
C
60
H
18
738.804
0.000
vasp
106
C
60
H
18
738.804
0.000
vasp
107
C
60
H
18
738.804
0.000
vasp
108
C
60
H
18
738.804
0.000
vasp
109
C
60
H
18
738.804
0.000
vasp
110
C
60
H
18
738.804
0.000
vasp
111
C
60
H
18
738.804
0.000
vasp
112
C
60
H
18
738.804
0.000
vasp
113
C
60
H
18
738.804
0.000
vasp
114
C
60
H
18
738.804
0.000
vasp
115
C
60
H
18
738.804
0.000
vasp
116
C
60
H
18
738.804
0.000
vasp
117
C
60
H
18
738.804
0.000
vasp
118
C
60
H
18
738.804
0.000
vasp
119
C
60
H
18
738.804
0.000
vasp
120
C
60
H
18
738.804
0.000
vasp
121
C
60
H
18
738.804
0.000
vasp
122
C
60
H
18
738.804
0.000
vasp
123
C
60
H
18
738.804
0.000
vasp
124
C
60
H
18
738.804
0.000
vasp
125
C
60
H
18
738.804
0.000
vasp
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