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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 126-31 out of 31
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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
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200
↓
ID
✕
Formula
✕
Maximum stress
✕
126
C
60
H
18
0.001
127
C
60
H
18
0.000
128
C
60
H
18
0.005
129
C
60
H
18
0.002
130
C
60
H
18
0.002
131
C
60
H
18
0.001
132
C
60
H
18
0.001
133
C
60
H
18
0.000
134
C
60
H
18
0.001
135
C
60
H
18
0.000
136
C
60
H
18
0.001
137
C
60
H
18
0.002
138
C
60
H
18
0.000
139
C
60
H
18
0.000
140
C
60
H
18
0.003
141
C
60
H
18
0.000
142
C
60
H
18
0.001
143
C
60
H
18
0.000
144
C
60
H
18
0.000
145
C
60
H
18
0.001
146
C
60
H
18
0.001
147
C
60
H
18
0.002
148
C
60
H
18
0.002
149
C
60
H
18
0.000
150
C
60
H
18
0.001
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