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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 76-31 out of 31
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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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Charge
✕
Number of atoms
✕
76
C
60
H
24
6157.433
0.000
84
77
C
60
H
24
7078.357
0.000
84
78
C
60
H
24
4219.114
0.000
84
79
C
60
H
24
5641.114
0.000
84
80
C
60
H
24
7793.170
0.000
84
81
C
60
H
24
8000.000
0.000
84
82
C
60
H
24
6493.137
0.000
84
83
C
60
H
24
4613.751
0.000
84
84
C
60
H
24
3004.768
0.000
84
85
C
60
H
24
6831.607
0.000
84
86
C
60
H
24
7335.994
0.000
84
87
C
60
H
24
3334.367
0.000
84
88
C
60
H
24
8000.000
0.000
84
89
C
60
H
24
8000.000
0.000
84
90
C
60
H
24
3477.158
0.000
84
91
C
60
H
24
4054.314
0.000
84
92
C
60
H
24
7229.443
0.000
84
93
C
60
H
24
4402.130
0.000
84
94
C
60
H
24
5693.029
0.000
84
95
C
60
H
24
6751.488
0.000
84
96
C
60
H
24
4619.975
0.000
84
97
C
60
H
24
4725.147
0.000
84
98
C
60
H
24
6905.925
0.000
84
99
C
60
H
24
4217.401
0.000
84
100
C
60
H
24
7398.930
0.000
84
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