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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
18
7647.030
vasp
77
C
60
H
18
8000.000
vasp
78
C
60
H
18
8000.000
vasp
79
C
60
H
18
4460.351
vasp
80
C
60
H
18
6489.651
vasp
81
C
60
H
18
7194.553
vasp
82
C
60
H
18
4737.470
vasp
83
C
60
H
18
7734.188
vasp
84
C
60
H
18
8000.000
vasp
85
C
60
H
18
8000.000
vasp
86
C
60
H
18
8000.000
vasp
87
C
60
H
18
5779.407
vasp
88
C
60
H
18
6958.384
vasp
89
C
60
H
18
5132.158
vasp
90
C
60
H
18
6187.233
vasp
91
C
60
H
18
5553.211
vasp
92
C
60
H
18
6867.605
vasp
93
C
60
H
18
8000.000
vasp
94
C
60
H
18
4925.757
vasp
95
C
60
H
18
8000.000
vasp
96
C
60
H
18
8000.000
vasp
97
C
60
H
18
7004.397
vasp
98
C
60
H
18
8000.000
vasp
99
C
60
H
18
6119.199
vasp
100
C
60
H
18
3833.608
vasp
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