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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
perms_num
✕
Mass
✕
101
C
60
H
18
mse-gucc
vasp
2
738.804
102
C
60
H
18
mse-gucc
vasp
2
738.804
103
C
60
H
18
mse-gucc
vasp
1
738.804
104
C
60
H
18
mse-gucc
vasp
2
738.804
105
C
60
H
18
mse-gucc
vasp
2
738.804
106
C
60
H
18
mse-gucc
vasp
1
738.804
107
C
60
H
18
mse-gucc
vasp
2
738.804
108
C
60
H
18
mse-gucc
vasp
2
738.804
109
C
60
H
18
mse-gucc
vasp
1
738.804
110
C
60
H
18
mse-gucc
vasp
2
738.804
111
C
60
H
18
mse-gucc
vasp
1
738.804
112
C
60
H
18
mse-gucc
vasp
2
738.804
113
C
60
H
18
mse-gucc
vasp
2
738.804
114
C
60
H
18
mse-gucc
vasp
2
738.804
115
C
60
H
18
mse-gucc
vasp
2
738.804
116
C
60
H
18
mse-gucc
vasp
2
738.804
117
C
60
H
18
mse-gucc
vasp
2
738.804
118
C
60
H
18
mse-gucc
vasp
1
738.804
119
C
60
H
18
mse-gucc
vasp
1
738.804
120
C
60
H
18
mse-gucc
vasp
1
738.804
121
C
60
H
18
mse-gucc
vasp
2
738.804
122
C
60
H
18
mse-gucc
vasp
1
738.804
123
C
60
H
18
mse-gucc
vasp
2
738.804
124
C
60
H
18
mse-gucc
vasp
1
738.804
125
C
60
H
18
mse-gucc
vasp
1
738.804
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