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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)
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
✕
Username
✕
Calculator
✕
76
C
60
H
18
mse-gucc
vasp
77
C
60
H
18
mse-gucc
vasp
78
C
60
H
18
mse-gucc
vasp
79
C
60
H
18
mse-gucc
vasp
80
C
60
H
18
mse-gucc
vasp
81
C
60
H
18
mse-gucc
vasp
82
C
60
H
18
mse-gucc
vasp
83
C
60
H
18
mse-gucc
vasp
84
C
60
H
18
mse-gucc
vasp
85
C
60
H
18
mse-gucc
vasp
86
C
60
H
18
mse-gucc
vasp
87
C
60
H
18
mse-gucc
vasp
88
C
60
H
18
mse-gucc
vasp
89
C
60
H
18
mse-gucc
vasp
90
C
60
H
18
mse-gucc
vasp
91
C
60
H
18
mse-gucc
vasp
92
C
60
H
18
mse-gucc
vasp
93
C
60
H
18
mse-gucc
vasp
94
C
60
H
18
mse-gucc
vasp
95
C
60
H
18
mse-gucc
vasp
96
C
60
H
18
mse-gucc
vasp
97
C
60
H
18
mse-gucc
vasp
98
C
60
H
18
mse-gucc
vasp
99
C
60
H
18
mse-gucc
vasp
100
C
60
H
18
mse-gucc
vasp
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