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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 76-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Number of atoms
✕
Username
✕
Charge
✕
Formula
✕
76
84
mse-gucc
0.000
C
60
H
24
77
84
mse-gucc
0.000
C
60
H
24
78
84
mse-gucc
0.000
C
60
H
24
79
84
mse-gucc
0.000
C
60
H
24
80
84
mse-gucc
0.000
C
60
H
24
81
84
mse-gucc
0.000
C
60
H
24
82
84
mse-gucc
0.000
C
60
H
24
83
84
mse-gucc
0.000
C
60
H
24
84
84
mse-gucc
0.000
C
60
H
24
85
84
mse-gucc
0.000
C
60
H
24
86
84
mse-gucc
0.000
C
60
H
24
87
84
mse-gucc
0.000
C
60
H
24
88
84
mse-gucc
0.000
C
60
H
24
89
84
mse-gucc
0.000
C
60
H
24
90
84
mse-gucc
0.000
C
60
H
24
91
84
mse-gucc
0.000
C
60
H
24
92
84
mse-gucc
0.000
C
60
H
24
93
84
mse-gucc
0.000
C
60
H
24
94
84
mse-gucc
0.000
C
60
H
24
95
84
mse-gucc
0.000
C
60
H
24
96
84
mse-gucc
0.000
C
60
H
24
97
84
mse-gucc
0.000
C
60
H
24
98
84
mse-gucc
0.000
C
60
H
24
99
84
mse-gucc
0.000
C
60
H
24
100
84
mse-gucc
0.000
C
60
H
24
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