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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)
Net charge in unit cell (charge)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
76
C
60
H
24
-619.865
77
C
60
H
24
-617.176
78
C
60
H
24
-619.735
79
C
60
H
24
-621.057
80
C
60
H
24
-617.047
81
C
60
H
24
-621.191
82
C
60
H
24
-620.472
83
C
60
H
24
-619.942
84
C
60
H
24
-617.090
85
C
60
H
24
-617.042
86
C
60
H
24
-616.436
87
C
60
H
24
-619.617
88
C
60
H
24
-618.900
89
C
60
H
24
-616.375
90
C
60
H
24
-620.138
91
C
60
H
24
-619.719
92
C
60
H
24
-621.695
93
C
60
H
24
-623.135
94
C
60
H
24
-622.492
95
C
60
H
24
-620.151
96
C
60
H
24
-619.774
97
C
60
H
24
-619.617
98
C
60
H
24
-617.687
99
C
60
H
24
-621.312
100
C
60
H
24
-620.403
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