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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 101-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
101
C
60
H
24
0.935
102
C
60
H
24
0.110
103
C
60
H
24
1.391
104
C
60
H
24
1.001
105
C
60
H
24
0.445
106
C
60
H
24
1.057
107
C
60
H
24
0.718
108
C
60
H
24
0.817
109
C
60
H
24
0.752
110
C
60
H
24
0.364
111
C
60
H
24
13.598
112
C
60
H
24
0.008
113
C
60
H
24
0.010
114
C
60
H
24
0.009
115
C
60
H
24
0.722
116
C
60
H
24
0.356
117
C
60
H
24
0.324
118
C
60
H
24
0.166
119
C
60
H
24
0.348
120
C
60
H
24
0.164
121
C
60
H
24
0.268
122
C
60
H
24
0.010
123
C
60
H
24
0.338
124
C
60
H
24
0.063
125
C
60
H
24
0.008
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