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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 126-150 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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
126
C
60
H
24
0.001
127
C
60
H
24
0.000
128
C
60
H
24
0.000
129
C
60
H
24
0.000
130
C
60
H
24
0.000
131
C
60
H
24
0.000
132
C
60
H
24
0.000
133
C
60
H
24
0.000
134
C
60
H
24
0.000
135
C
60
H
24
0.004
136
C
60
H
24
0.001
137
C
60
H
24
0.000
138
C
60
H
24
0.094
139
C
60
H
24
0.000
140
C
60
H
24
0.001
141
C
60
H
24
0.000
142
C
60
H
24
1.255
143
C
60
H
24
0.000
144
C
60
H
24
0.001
145
C
60
H
24
0.000
146
C
60
H
24
0.000
147
C
60
H
24
0.000
148
C
60
H
24
0.000
149
C
60
H
24
0.000
150
C
60
H
24
2.964
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