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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Energy
✕
Number of atoms
✕
126
C
60
H
24
-620.231
84
127
C
60
H
24
-617.848
84
128
C
60
H
24
-618.308
84
129
C
60
H
24
-621.168
84
130
C
60
H
24
-620.276
84
131
C
60
H
24
-616.003
84
132
C
60
H
24
-616.169
84
133
C
60
H
24
-618.658
84
134
C
60
H
24
-621.272
84
135
C
60
H
24
-622.038
84
136
C
60
H
24
-618.840
84
137
C
60
H
24
-616.492
84
138
C
60
H
24
-608.120
84
139
C
60
H
24
-617.811
84
140
C
60
H
24
-616.661
84
141
C
60
H
24
-623.253
84
142
C
60
H
24
-383.898
84
143
C
60
H
24
-621.289
84
144
C
60
H
24
-618.326
84
145
C
60
H
24
-619.874
84
146
C
60
H
24
-621.088
84
147
C
60
H
24
-619.302
84
148
C
60
H
24
-617.173
84
149
C
60
H
24
-622.498
84
150
C
60
H
24
175.797
84
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