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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)
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
✕
Mass
✕
Volume
✕
76
C
60
H
24
744.852
6157.433
77
C
60
H
24
744.852
7078.357
78
C
60
H
24
744.852
4219.114
79
C
60
H
24
744.852
5641.114
80
C
60
H
24
744.852
7793.170
81
C
60
H
24
744.852
8000.000
82
C
60
H
24
744.852
6493.137
83
C
60
H
24
744.852
4613.751
84
C
60
H
24
744.852
3004.768
85
C
60
H
24
744.852
6831.607
86
C
60
H
24
744.852
7335.994
87
C
60
H
24
744.852
3334.367
88
C
60
H
24
744.852
8000.000
89
C
60
H
24
744.852
8000.000
90
C
60
H
24
744.852
3477.158
91
C
60
H
24
744.852
4054.314
92
C
60
H
24
744.852
7229.443
93
C
60
H
24
744.852
4402.130
94
C
60
H
24
744.852
5693.029
95
C
60
H
24
744.852
6751.488
96
C
60
H
24
744.852
4619.975
97
C
60
H
24
744.852
4725.147
98
C
60
H
24
744.852
6905.925
99
C
60
H
24
744.852
4217.401
100
C
60
H
24
744.852
7398.930
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