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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 76-100 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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Mass
✕
76
C
60
H
18
vasp
738.804
77
C
60
H
18
vasp
738.804
78
C
60
H
18
vasp
738.804
79
C
60
H
18
vasp
738.804
80
C
60
H
18
vasp
738.804
81
C
60
H
18
vasp
738.804
82
C
60
H
18
vasp
738.804
83
C
60
H
18
vasp
738.804
84
C
60
H
18
vasp
738.804
85
C
60
H
18
vasp
738.804
86
C
60
H
18
vasp
738.804
87
C
60
H
18
vasp
738.804
88
C
60
H
18
vasp
738.804
89
C
60
H
18
vasp
738.804
90
C
60
H
18
vasp
738.804
91
C
60
H
18
vasp
738.804
92
C
60
H
18
vasp
738.804
93
C
60
H
18
vasp
738.804
94
C
60
H
18
vasp
738.804
95
C
60
H
18
vasp
738.804
96
C
60
H
18
vasp
738.804
97
C
60
H
18
vasp
738.804
98
C
60
H
18
vasp
738.804
99
C
60
H
18
vasp
738.804
100
C
60
H
18
vasp
738.804
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