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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 326-350 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
perms_num
✕
Username
✕
326
C
60
H
18
0.000
8000.000
1
mse-gucc
327
C
60
H
18
0.000
8000.000
2
mse-gucc
328
C
60
H
18
0.000
8000.000
1
mse-gucc
329
C
60
H
18
0.000
8000.000
2
mse-gucc
330
C
60
H
18
0.000
8000.000
2
mse-gucc
331
C
60
H
18
0.000
8000.000
1
mse-gucc
332
C
60
H
18
0.000
8000.000
1
mse-gucc
333
C
60
H
18
0.000
8000.000
2
mse-gucc
334
C
60
H
18
0.000
8000.000
1
mse-gucc
335
C
60
H
18
0.000
8000.000
2
mse-gucc
336
C
60
H
18
0.000
8000.000
2
mse-gucc
337
C
60
H
18
0.000
8000.000
1
mse-gucc
338
C
60
H
18
0.000
8000.000
2
mse-gucc
339
C
60
H
18
0.000
8000.000
1
mse-gucc
340
C
60
H
18
0.000
8000.000
1
mse-gucc
341
C
60
H
18
0.000
8000.000
2
mse-gucc
342
C
60
H
18
0.000
8000.000
2
mse-gucc
343
C
60
H
18
0.000
8000.000
1
mse-gucc
344
C
60
H
18
0.000
8000.000
1
mse-gucc
345
C
60
H
18
0.000
8000.000
2
mse-gucc
346
C
60
H
18
0.000
8000.000
2
mse-gucc
347
C
60
H
18
0.000
8000.000
1
mse-gucc
348
C
60
H
18
0.000
8000.000
2
mse-gucc
349
C
60
H
18
0.000
8000.000
1
mse-gucc
350
C
60
H
18
0.000
8000.000
2
mse-gucc
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