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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 201-225 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
100
200
↓
ID
✕
Formula
✕
Energy
✕
Calculator
✕
201
C
60
H
24
-610.131
vasp
202
C
60
H
24
-617.542
vasp
203
C
60
H
24
-617.916
vasp
204
C
60
H
24
-618.258
vasp
205
C
60
H
24
-617.941
vasp
206
C
60
H
24
-614.320
vasp
207
C
60
H
24
-615.983
vasp
208
C
60
H
24
-615.113
vasp
209
C
60
H
24
-611.220
vasp
210
C
60
H
24
-608.840
vasp
211
C
60
H
24
-611.697
vasp
212
C
60
H
24
-616.389
vasp
213
C
60
H
24
-614.577
vasp
214
C
60
H
24
-619.303
vasp
215
C
60
H
24
-619.195
vasp
216
C
60
H
24
-618.689
vasp
217
C
60
H
24
-619.056
vasp
218
C
60
H
24
-619.710
vasp
219
C
60
H
24
-620.589
vasp
220
C
60
H
24
-620.355
vasp
221
C
60
H
24
-619.238
vasp
222
C
60
H
24
-618.412
vasp
223
C
60
H
24
-619.704
vasp
224
C
60
H
24
-618.140
vasp
225
C
60
H
24
-617.951
vasp
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