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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 276-300 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
Magnetic moment (magmom)
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
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25
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200
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ID
✕
Formula
✕
Maximum force
✕
Energy
✕
Mass
✕
Calculator
✕
276
C
60
H
18
0.009
-593.199
738.804
vasp
277
C
60
H
18
0.041
-588.844
738.804
vasp
278
C
60
H
18
0.008
-593.602
738.804
vasp
279
C
60
H
18
0.015
-592.138
738.804
vasp
280
C
60
H
18
0.014
-594.784
738.804
vasp
281
C
60
H
18
0.013
-596.460
738.804
vasp
282
C
60
H
18
0.012
-596.333
738.804
vasp
283
C
60
H
18
0.008
-596.571
738.804
vasp
284
C
60
H
18
0.012
-596.872
738.804
vasp
285
C
60
H
18
0.009
-592.840
738.804
vasp
286
C
60
H
18
0.009
-596.080
738.804
vasp
287
C
60
H
18
0.009
-594.138
738.804
vasp
288
C
60
H
18
0.007
-598.073
738.804
vasp
289
C
60
H
18
0.009
-595.656
738.804
vasp
290
C
60
H
18
0.011
-593.749
738.804
vasp
291
C
60
H
18
0.010
-592.970
738.804
vasp
292
C
60
H
18
0.010
-599.552
738.804
vasp
293
C
60
H
18
0.010
-592.967
738.804
vasp
294
C
60
H
18
0.028
-595.788
738.804
vasp
295
C
60
H
18
0.008
-596.472
738.804
vasp
296
C
60
H
18
0.010
-599.573
738.804
vasp
297
C
60
H
18
0.009
-600.324
738.804
vasp
298
C
60
H
18
0.020
-595.115
738.804
vasp
299
C
60
H
18
0.021
-595.041
738.804
vasp
300
C
60
H
18
0.013
-596.424
738.804
vasp
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