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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 276-300 out of 414
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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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
Energy
✕
276
C
60
H
24
TTT
8000.000
-620.369
277
C
60
H
24
TTT
8000.000
-617.386
278
C
60
H
24
TTT
8000.000
-615.486
279
C
60
H
24
TTT
8000.000
-620.570
280
C
60
H
24
TTT
8000.000
-615.573
281
C
60
H
24
TTT
8000.000
-609.022
282
C
60
H
24
TTT
8000.000
-610.730
283
C
60
H
24
TTT
8000.000
-609.542
284
C
60
H
24
TTT
8000.000
-621.780
285
C
60
H
24
TTT
8000.000
-614.845
286
C
60
H
24
TTT
8000.000
-610.492
287
C
60
H
24
TTT
8000.000
-618.636
288
C
60
H
24
TTT
8000.000
-613.678
289
C
60
H
24
TTT
8000.000
-619.016
290
C
60
H
24
TTT
8000.000
-610.949
291
C
60
H
24
TTT
8000.000
-611.496
292
C
60
H
24
TTT
8000.000
-611.451
293
C
60
H
24
TTT
8000.000
-614.526
294
C
60
H
24
TTT
8000.000
-619.904
295
C
60
H
24
TTT
8000.000
-619.122
296
C
60
H
24
TTT
8000.000
-610.611
297
C
60
H
24
TTT
8000.000
-607.225
298
C
60
H
24
TTT
8000.000
-621.125
299
C
60
H
24
TTT
8000.000
-617.979
300
C
60
H
24
TTT
8000.000
-617.970
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