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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 101-125 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
✕
101
C
60
H
24
5717.472
102
C
60
H
24
7459.339
103
C
60
H
24
5119.733
104
C
60
H
24
4886.669
105
C
60
H
24
3955.772
106
C
60
H
24
4104.944
107
C
60
H
24
5504.026
108
C
60
H
24
5029.093
109
C
60
H
24
5308.214
110
C
60
H
24
3636.677
111
C
60
H
24
896.416
112
C
60
H
24
8000.000
113
C
60
H
24
8000.000
114
C
60
H
24
8000.000
115
C
60
H
24
3713.968
116
C
60
H
24
6647.556
117
C
60
H
24
7381.713
118
C
60
H
24
7334.383
119
C
60
H
24
6676.130
120
C
60
H
24
7768.387
121
C
60
H
24
7308.251
122
C
60
H
24
8000.000
123
C
60
H
24
4174.505
124
C
60
H
24
7708.421
125
C
60
H
24
8000.000
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