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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 1-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
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: 100
10
25
50
100
200
Formula
✕
Volume
✕
Number of atoms
✕
Charge
✕
Energy
✕
C
60
H
18
8000.000
78
0.000
-601.226
C
60
H
18
7502.572
78
0.000
-597.550
C
60
H
18
4843.699
78
0.000
-594.198
C
60
H
18
8000.000
78
0.000
-595.860
C
60
H
18
4901.317
78
0.000
-594.706
C
60
H
18
3491.818
78
0.000
-595.719
C
60
H
18
7583.240
78
0.000
-596.924
C
60
H
18
4326.471
78
0.000
-597.862
C
60
H
18
8000.000
78
0.000
-595.755
C
60
H
18
3306.728
78
0.000
-595.314
C
60
H
18
3208.464
78
0.000
-594.009
C
60
H
18
4843.897
78
0.000
-589.931
C
60
H
18
4350.536
78
0.000
-593.931
C
60
H
18
4919.381
78
0.000
-592.196
C
60
H
18
5597.694
78
0.000
-595.084
C
60
H
18
4564.732
78
0.000
-597.082
C
60
H
18
7498.766
78
0.000
-596.384
C
60
H
18
8000.000
78
0.000
-596.571
C
60
H
18
8000.000
78
0.000
-596.873
C
60
H
18
8000.000
78
0.000
-592.840
C
60
H
18
5184.820
78
0.000
-596.337
C
60
H
18
8000.000
78
0.000
-594.138
C
60
H
18
8000.000
78
0.000
-598.073
C
60
H
18
4740.028
78
0.000
-595.946
C
60
H
18
8000.000
78
0.000
-593.749
C
60
H
18
7138.644
78
0.000
-593.061
C
60
H
18
4702.343
78
0.000
-599.861
C
60
H
18
7048.224
78
0.000
-593.067
C
60
H
18
8000.000
78
0.000
-595.788
C
60
H
18
3652.722
78
0.000
-596.856
C
60
H
18
5326.678
78
0.000
-599.917
C
60
H
18
4443.251
78
0.000
-600.810
C
60
H
18
6932.989
78
0.000
-595.218
C
60
H
18
4771.670
78
0.000
-595.215
C
60
H
18
6294.058
78
0.000
-596.684
C
60
H
18
8000.000
78
0.000
-597.017
C
60
H
18
7565.245
78
0.000
-596.466
C
60
H
18
8000.000
78
0.000
-593.190
C
60
H
18
1997.865
78
0.000
325.625
C
60
H
18
3863.799
78
0.000
-593.937
C
60
H
18
5219.566
78
0.000
-594.638
C
60
H
18
4791.026
78
0.000
-594.826
C
60
H
18
8000.000
78
0.000
-597.430
C
60
H
18
4573.035
78
0.000
-597.898
C
60
H
18
4577.814
78
0.000
-598.737
C
60
H
18
861.805
78
0.000
-107.098
C
60
H
18
8000.000
78
0.000
-596.914
C
60
H
18
7059.802
78
0.000
-593.312
C
60
H
18
8000.000
78
0.000
-595.887
C
60
H
18
8000.000
78
0.000
-598.481
C
60
H
18
4754.604
78
0.000
-599.277
C
60
H
18
4371.561
78
0.000
-593.875
C
60
H
18
8000.000
78
0.000
-594.901
C
60
H
18
8000.000
78
0.000
-596.226
C
60
H
18
8000.000
78
0.000
-594.245
C
60
H
18
7542.702
78
0.000
-598.133
C
60
H
18
5131.390
78
0.000
-597.545
C
60
H
18
8000.000
78
0.000
-597.446
C
60
H
18
7771.967
78
0.000
-587.564
C
60
H
18
6701.678
78
0.000
-587.725
C
60
H
18
7634.580
78
0.000
-586.594
C
60
H
18
7667.294
78
0.000
-586.037
C
60
H
18
7682.687
78
0.000
-590.220
C
60
H
18
7721.960
78
0.000
-590.856
C
60
H
18
7679.189
78
0.000
-584.527
C
60
H
18
7821.192
78
0.000
-584.982
C
60
H
18
7625.606
78
0.000
-586.998
C
60
H
18
7729.419
78
0.000
-587.045
C
60
H
18
7492.515
78
0.000
-587.321
C
60
H
18
7771.328
78
0.000
-587.558
C
60
H
18
7584.493
78
0.000
-585.752
C
60
H
18
6626.567
78
0.000
-585.420
C
60
H
18
7562.596
78
0.000
-596.070
C
60
H
18
6506.858
78
0.000
-596.265
C
60
H
18
8000.000
78
0.000
-595.494
C
60
H
18
7647.030
78
0.000
-593.092
C
60
H
18
8000.000
78
0.000
-591.502
C
60
H
18
8000.000
78
0.000
-591.422
C
60
H
18
4460.351
78
0.000
-595.896
C
60
H
18
6489.651
78
0.000
-592.609
C
60
H
18
7194.553
78
0.000
-593.856
C
60
H
18
4737.470
78
0.000
-595.938
C
60
H
18
7734.188
78
0.000
-591.549
C
60
H
18
8000.000
78
0.000
-596.450
C
60
H
18
8000.000
78
0.000
-596.376
C
60
H
18
8000.000
78
0.000
-584.608
C
60
H
18
5779.407
78
0.000
-585.585
C
60
H
18
6958.384
78
0.000
-595.464
C
60
H
18
5132.158
78
0.000
-593.226
C
60
H
18
6187.233
78
0.000
-592.500
C
60
H
18
5553.211
78
0.000
-592.846
C
60
H
18
6867.605
78
0.000
-591.831
C
60
H
18
8000.000
78
0.000
-591.313
C
60
H
18
4925.757
78
0.000
-592.214
C
60
H
18
8000.000
78
0.000
-596.062
C
60
H
18
8000.000
78
0.000
-595.935
C
60
H
18
7004.397
78
0.000
-594.593
C
60
H
18
8000.000
78
0.000
-592.310
C
60
H
18
6119.199
78
0.000
-595.720
C
60
H
18
3833.608
78
0.000
-593.086
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