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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Username
✕
101
C
60
H
18
vasp
mse-gucc
102
C
60
H
18
vasp
mse-gucc
103
C
60
H
18
vasp
mse-gucc
104
C
60
H
18
vasp
mse-gucc
105
C
60
H
18
vasp
mse-gucc
106
C
60
H
18
vasp
mse-gucc
107
C
60
H
18
vasp
mse-gucc
108
C
60
H
18
vasp
mse-gucc
109
C
60
H
18
vasp
mse-gucc
110
C
60
H
18
vasp
mse-gucc
111
C
60
H
18
vasp
mse-gucc
112
C
60
H
18
vasp
mse-gucc
113
C
60
H
18
vasp
mse-gucc
114
C
60
H
18
vasp
mse-gucc
115
C
60
H
18
vasp
mse-gucc
116
C
60
H
18
vasp
mse-gucc
117
C
60
H
18
vasp
mse-gucc
118
C
60
H
18
vasp
mse-gucc
119
C
60
H
18
vasp
mse-gucc
120
C
60
H
18
vasp
mse-gucc
121
C
60
H
18
vasp
mse-gucc
122
C
60
H
18
vasp
mse-gucc
123
C
60
H
18
vasp
mse-gucc
124
C
60
H
18
vasp
mse-gucc
125
C
60
H
18
vasp
mse-gucc
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