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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)
Net charge in unit cell (charge)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Energy
✕
Calculator
✕
126
C
60
H
24
-620.231
vasp
127
C
60
H
24
-617.848
vasp
128
C
60
H
24
-618.308
vasp
129
C
60
H
24
-621.168
vasp
130
C
60
H
24
-620.276
vasp
131
C
60
H
24
-616.003
vasp
132
C
60
H
24
-616.169
vasp
133
C
60
H
24
-618.658
vasp
134
C
60
H
24
-621.272
vasp
135
C
60
H
24
-622.038
vasp
136
C
60
H
24
-618.840
vasp
137
C
60
H
24
-616.492
vasp
138
C
60
H
24
-608.120
vasp
139
C
60
H
24
-617.811
vasp
140
C
60
H
24
-616.661
vasp
141
C
60
H
24
-623.253
vasp
142
C
60
H
24
-383.898
vasp
143
C
60
H
24
-621.289
vasp
144
C
60
H
24
-618.326
vasp
145
C
60
H
24
-619.874
vasp
146
C
60
H
24
-621.088
vasp
147
C
60
H
24
-619.302
vasp
148
C
60
H
24
-617.173
vasp
149
C
60
H
24
-622.498
vasp
150
C
60
H
24
175.797
vasp
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