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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 201-18 out of 18
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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)
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
✕
Energy
✕
201
C
60
H
24
-610.131
202
C
60
H
24
-617.542
203
C
60
H
24
-617.916
204
C
60
H
24
-618.258
205
C
60
H
24
-617.941
206
C
60
H
24
-614.320
207
C
60
H
24
-615.983
208
C
60
H
24
-615.113
209
C
60
H
24
-611.220
210
C
60
H
24
-608.840
211
C
60
H
24
-611.697
212
C
60
H
24
-616.389
213
C
60
H
24
-614.577
214
C
60
H
24
-619.303
215
C
60
H
24
-619.195
216
C
60
H
24
-618.689
217
C
60
H
24
-619.056
218
C
60
H
24
-619.710
219
C
60
H
24
-620.589
220
C
60
H
24
-620.355
221
C
60
H
24
-619.238
222
C
60
H
24
-618.412
223
C
60
H
24
-619.704
224
C
60
H
24
-618.140
225
C
60
H
24
-617.951
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