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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Energy
✕
276
C
60
H
18
-593.199
277
C
60
H
18
-588.844
278
C
60
H
18
-593.602
279
C
60
H
18
-592.138
280
C
60
H
18
-594.784
281
C
60
H
18
-596.460
282
C
60
H
18
-596.333
283
C
60
H
18
-596.571
284
C
60
H
18
-596.872
285
C
60
H
18
-592.840
286
C
60
H
18
-596.080
287
C
60
H
18
-594.138
288
C
60
H
18
-598.073
289
C
60
H
18
-595.656
290
C
60
H
18
-593.749
291
C
60
H
18
-592.970
292
C
60
H
18
-599.552
293
C
60
H
18
-592.967
294
C
60
H
18
-595.788
295
C
60
H
18
-596.472
296
C
60
H
18
-599.573
297
C
60
H
18
-600.324
298
C
60
H
18
-595.115
299
C
60
H
18
-595.041
300
C
60
H
18
-596.424
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