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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Maximum stress
✕
Energy
✕
76
C
60
H
18
78
0.000
-593.092
77
C
60
H
18
78
0.000
-591.502
78
C
60
H
18
78
0.000
-591.422
79
C
60
H
18
78
0.001
-595.896
80
C
60
H
18
78
0.001
-592.609
81
C
60
H
18
78
0.000
-593.856
82
C
60
H
18
78
0.001
-595.938
83
C
60
H
18
78
0.000
-591.549
84
C
60
H
18
78
0.000
-596.450
85
C
60
H
18
78
0.000
-596.376
86
C
60
H
18
78
0.000
-584.608
87
C
60
H
18
78
0.001
-585.585
88
C
60
H
18
78
0.000
-595.464
89
C
60
H
18
78
0.002
-593.226
90
C
60
H
18
78
0.000
-592.500
91
C
60
H
18
78
0.002
-592.846
92
C
60
H
18
78
0.000
-591.831
93
C
60
H
18
78
0.000
-591.313
94
C
60
H
18
78
0.001
-592.214
95
C
60
H
18
78
0.000
-596.062
96
C
60
H
18
78
0.000
-595.935
97
C
60
H
18
78
0.000
-594.593
98
C
60
H
18
78
0.000
-592.310
99
C
60
H
18
78
0.000
-595.720
100
C
60
H
18
78
0.001
-593.086
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