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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 401-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Charge
✕
Energy
✕
401
C
60
H
18
8000.000
0.000
-590.184
402
C
60
H
18
8000.000
0.000
-597.112
403
C
60
H
18
8000.000
0.000
-595.513
404
C
60
H
18
8000.000
0.000
-586.798
405
C
60
H
18
8000.000
0.000
-588.764
406
C
60
H
18
8000.000
0.000
-596.461
407
C
60
H
18
8000.000
0.000
-591.047
408
C
60
H
18
8000.000
0.000
-590.071
409
C
60
H
18
8000.000
0.000
-595.205
410
C
60
H
18
8000.000
0.000
-594.495
411
C
60
H
18
8000.000
0.000
-596.273
412
C
60
H
18
8000.000
0.000
-596.171
413
C
60
H
18
8000.000
0.000
-598.488
414
C
60
H
18
8000.000
0.000
-594.418
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