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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
76
C
60
H
18
0.000
0.043
77
C
60
H
18
0.000
0.009
78
C
60
H
18
0.000
0.008
79
C
60
H
18
0.001
0.767
80
C
60
H
18
0.001
0.416
81
C
60
H
18
0.000
0.184
82
C
60
H
18
0.001
0.780
83
C
60
H
18
0.000
0.033
84
C
60
H
18
0.000
0.010
85
C
60
H
18
0.000
0.009
86
C
60
H
18
0.000
0.010
87
C
60
H
18
0.001
0.593
88
C
60
H
18
0.000
0.173
89
C
60
H
18
0.002
0.842
90
C
60
H
18
0.000
0.884
91
C
60
H
18
0.002
0.848
92
C
60
H
18
0.000
0.308
93
C
60
H
18
0.000
0.007
94
C
60
H
18
0.001
0.467
95
C
60
H
18
0.000
0.007
96
C
60
H
18
0.000
0.009
97
C
60
H
18
0.000
0.344
98
C
60
H
18
0.000
0.008
99
C
60
H
18
0.000
0.622
100
C
60
H
18
0.001
0.876
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