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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
perms_number
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 517
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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_number
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
✕
Energy
✕
76
C
60
H
36
-662.044
77
C
60
H
36
-658.208
78
C
60
H
36
-663.097
79
C
60
H
36
-663.265
80
C
60
H
36
-662.242
81
C
60
H
36
-662.963
82
C
60
H
36
-664.323
83
C
60
H
36
-659.382
84
C
60
H
36
-662.945
85
C
60
H
36
-663.412
86
C
60
H
36
-659.307
87
C
60
H
36
-662.980
88
C
60
H
36
-662.553
89
C
60
H
36
-663.896
90
C
60
H
36
-664.516
91
C
60
H
36
-663.296
92
C
60
H
36
-663.893
93
C
60
H
36
-662.981
94
C
60
H
36
-659.129
95
C
60
H
36
-659.071
96
C
60
H
36
-663.168
97
C
60
H
36
-663.051
98
C
60
H
36
-658.767
99
C
60
H
36
-664.700
100
C
60
H
36
-664.396
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