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