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SAGAR
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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 276-31 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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Energy
✕
Volume
✕
276
C
60
H
18
78
-593.199
8000.000
277
C
60
H
18
78
-588.844
8000.000
278
C
60
H
18
78
-593.602
8000.000
279
C
60
H
18
78
-592.138
8000.000
280
C
60
H
18
78
-594.784
8000.000
281
C
60
H
18
78
-596.460
8000.000
282
C
60
H
18
78
-596.333
8000.000
283
C
60
H
18
78
-596.571
8000.000
284
C
60
H
18
78
-596.872
8000.000
285
C
60
H
18
78
-592.840
8000.000
286
C
60
H
18
78
-596.080
8000.000
287
C
60
H
18
78
-594.138
8000.000
288
C
60
H
18
78
-598.073
8000.000
289
C
60
H
18
78
-595.656
8000.000
290
C
60
H
18
78
-593.749
8000.000
291
C
60
H
18
78
-592.970
8000.000
292
C
60
H
18
78
-599.552
8000.000
293
C
60
H
18
78
-592.967
8000.000
294
C
60
H
18
78
-595.788
8000.000
295
C
60
H
18
78
-596.472
8000.000
296
C
60
H
18
78
-599.573
8000.000
297
C
60
H
18
78
-600.324
8000.000
298
C
60
H
18
78
-595.115
8000.000
299
C
60
H
18
78
-595.041
8000.000
300
C
60
H
18
78
-596.424
8000.000
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