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