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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 251-31 out of 31
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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Number of atoms
✕
Volume
✕
251
C
60
H
18
0.000
78
4885.704
252
C
60
H
18
0.000
78
7518.370
253
C
60
H
18
0.000
78
1891.430
254
C
60
H
18
0.000
78
4261.976
255
C
60
H
18
0.000
78
4860.877
256
C
60
H
18
0.000
78
8000.000
257
C
60
H
18
0.000
78
3975.455
258
C
60
H
18
0.000
78
8000.000
259
C
60
H
18
0.000
78
7117.488
260
C
60
H
18
0.000
78
4936.672
261
C
60
H
18
0.000
78
4898.680
262
C
60
H
18
0.000
78
4860.796
263
C
60
H
18
0.000
78
4461.738
264
C
60
H
18
0.000
78
8000.000
265
C
60
H
18
0.000
78
6027.325
266
C
60
H
18
0.000
78
4412.456
267
C
60
H
18
0.000
78
8000.000
268
C
60
H
18
0.000
78
8000.000
269
C
60
H
18
0.000
78
8000.000
270
C
60
H
18
0.000
78
8000.000
271
C
60
H
18
0.000
78
8000.000
272
C
60
H
18
0.000
78
8000.000
273
C
60
H
18
0.000
78
8000.000
274
C
60
H
18
0.000
78
8000.000
275
C
60
H
18
0.000
78
8000.000
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