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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 1-127 out of 127
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last_column file
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
Formula
✕
Number of atoms
✕
Maximum force
✕
Mass
✕
Charge
✕
C
60
H
24
84
0.074
744.852
0.000
C
60
H
24
84
0.411
744.852
0.000
C
60
H
24
84
0.940
744.852
0.000
C
60
H
24
84
0.807
744.852
0.000
C
60
H
24
84
0.273
744.852
0.000
C
60
H
24
84
0.991
744.852
0.000
C
60
H
24
84
0.497
744.852
0.000
C
60
H
24
84
10.605
744.852
0.000
C
60
H
24
84
0.029
744.852
0.000
C
60
H
24
84
0.805
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.099
744.852
0.000
C
60
H
24
84
0.787
744.852
0.000
C
60
H
24
84
0.581
744.852
0.000
C
60
H
24
84
0.420
744.852
0.000
C
60
H
24
84
14.369
744.852
0.000
C
60
H
24
84
0.564
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
10.655
744.852
0.000
C
60
H
24
84
0.552
744.852
0.000
C
60
H
24
84
0.764
744.852
0.000
C
60
H
24
84
0.290
744.852
0.000
C
60
H
24
84
0.473
744.852
0.000
C
60
H
24
84
0.268
744.852
0.000
C
60
H
24
84
0.669
744.852
0.000
C
60
H
24
84
1.485
744.852
0.000
C
60
H
24
84
1.470
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.006
744.852
0.000
C
60
H
24
84
38.633
744.852
0.000
C
60
H
24
84
0.575
744.852
0.000
C
60
H
24
84
0.892
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.560
744.852
0.000
C
60
H
24
84
0.978
744.852
0.000
C
60
H
24
84
14.719
744.852
0.000
C
60
H
24
84
0.234
744.852
0.000
C
60
H
24
84
0.170
744.852
0.000
C
60
H
24
84
0.365
744.852
0.000
C
60
H
24
84
0.008
744.852
0.000
C
60
H
24
84
0.342
744.852
0.000
C
60
H
24
84
1.033
744.852
0.000
C
60
H
24
84
0.429
744.852
0.000
C
60
H
24
84
0.554
744.852
0.000
C
60
H
24
84
0.830
744.852
0.000
C
60
H
24
84
1.270
744.852
0.000
C
60
H
24
84
1.014
744.852
0.000
C
60
H
24
84
0.726
744.852
0.000
C
60
H
24
84
1.096
744.852
0.000
C
60
H
24
84
952.982
744.852
0.000
C
60
H
24
84
0.770
744.852
0.000
C
60
H
24
84
0.641
744.852
0.000
C
60
H
24
84
0.770
744.852
0.000
C
60
H
24
84
0.608
744.852
0.000
C
60
H
24
84
0.301
744.852
0.000
C
60
H
24
84
0.787
744.852
0.000
C
60
H
24
84
0.505
744.852
0.000
C
60
H
24
84
1.221
744.852
0.000
C
60
H
24
84
0.219
744.852
0.000
C
60
H
24
84
0.353
744.852
0.000
C
60
H
24
84
1.193
744.852
0.000
C
60
H
24
84
0.035
744.852
0.000
C
60
H
24
84
0.965
744.852
0.000
C
60
H
24
84
0.239
744.852
0.000
C
60
H
24
84
1.387
744.852
0.000
C
60
H
24
84
0.613
744.852
0.000
C
60
H
24
84
0.622
744.852
0.000
C
60
H
24
84
0.566
744.852
0.000
C
60
H
24
84
0.087
744.852
0.000
C
60
H
24
84
0.723
744.852
0.000
C
60
H
24
84
0.883
744.852
0.000
C
60
H
24
84
1.256
744.852
0.000
C
60
H
24
84
1.578
744.852
0.000
C
60
H
24
84
0.429
744.852
0.000
C
60
H
24
84
1.136
744.852
0.000
C
60
H
24
84
1.274
744.852
0.000
C
60
H
24
84
0.286
744.852
0.000
C
60
H
24
84
0.880
744.852
0.000
C
60
H
24
84
0.532
744.852
0.000
C
60
H
24
84
0.064
744.852
0.000
C
60
H
24
84
0.008
744.852
0.000
C
60
H
24
84
0.914
744.852
0.000
C
60
H
24
84
0.541
744.852
0.000
C
60
H
24
84
0.838
744.852
0.000
C
60
H
24
84
0.320
744.852
0.000
C
60
H
24
84
0.202
744.852
0.000
C
60
H
24
84
0.709
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.720
744.852
0.000
C
60
H
24
84
0.349
744.852
0.000
C
60
H
24
84
0.200
744.852
0.000
C
60
H
24
84
0.867
744.852
0.000
C
60
H
24
84
0.847
744.852
0.000
C
60
H
24
84
0.249
744.852
0.000
C
60
H
24
84
0.567
744.852
0.000
C
60
H
24
84
1.662
744.852
0.000
C
60
H
24
84
0.451
744.852
0.000
C
60
H
24
84
0.745
744.852
0.000
C
60
H
24
84
0.108
744.852
0.000
C
60
H
24
84
0.935
744.852
0.000
C
60
H
24
84
0.110
744.852
0.000
C
60
H
24
84
1.391
744.852
0.000
C
60
H
24
84
1.001
744.852
0.000
C
60
H
24
84
0.445
744.852
0.000
C
60
H
24
84
1.057
744.852
0.000
C
60
H
24
84
0.718
744.852
0.000
C
60
H
24
84
0.817
744.852
0.000
C
60
H
24
84
0.752
744.852
0.000
C
60
H
24
84
0.364
744.852
0.000
C
60
H
24
84
13.598
744.852
0.000
C
60
H
24
84
0.008
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.722
744.852
0.000
C
60
H
24
84
0.356
744.852
0.000
C
60
H
24
84
0.324
744.852
0.000
C
60
H
24
84
0.166
744.852
0.000
C
60
H
24
84
0.348
744.852
0.000
C
60
H
24
84
0.164
744.852
0.000
C
60
H
24
84
0.268
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.338
744.852
0.000
C
60
H
24
84
0.063
744.852
0.000
C
60
H
24
84
0.008
744.852
0.000
C
60
H
24
84
0.738
744.852
0.000
C
60
H
24
84
0.268
744.852
0.000
C
60
H
24
84
0.380
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.509
744.852
0.000
C
60
H
24
84
0.294
744.852
0.000
C
60
H
24
84
0.164
744.852
0.000
C
60
H
24
84
0.412
744.852
0.000
C
60
H
24
84
0.366
744.852
0.000
C
60
H
24
84
1.208
744.852
0.000
C
60
H
24
84
0.568
744.852
0.000
C
60
H
24
84
0.044
744.852
0.000
C
60
H
24
84
3.736
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.388
744.852
0.000
C
60
H
24
84
0.233
744.852
0.000
C
60
H
24
84
51.591
744.852
0.000
C
60
H
24
84
0.008
744.852
0.000
C
60
H
24
84
0.363
744.852
0.000
C
60
H
24
84
0.047
744.852
0.000
C
60
H
24
84
0.779
744.852
0.000
C
60
H
24
84
0.084
744.852
0.000
C
60
H
24
84
0.158
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
351.870
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.012
744.852
0.000
C
60
H
24
84
0.012
744.852
0.000
C
60
H
24
84
0.011
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.026
744.852
0.000
C
60
H
24
84
0.014
744.852
0.000
C
60
H
24
84
0.269
744.852
0.000
C
60
H
24
84
0.079
744.852
0.000
C
60
H
24
84
0.006
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.015
744.852
0.000
C
60
H
24
84
0.027
744.852
0.000
C
60
H
24
84
0.027
744.852
0.000
C
60
H
24
84
0.022
744.852
0.000
C
60
H
24
84
0.012
744.852
0.000
C
60
H
24
84
0.006
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.050
744.852
0.000
C
60
H
24
84
0.019
744.852
0.000
C
60
H
24
84
0.018
744.852
0.000
C
60
H
24
84
0.018
744.852
0.000
C
60
H
24
84
0.011
744.852
0.000
C
60
H
24
84
0.016
744.852
0.000
C
60
H
24
84
0.017
744.852
0.000
C
60
H
24
84
0.016
744.852
0.000
C
60
H
24
84
0.018
744.852
0.000
C
60
H
24
84
0.018
744.852
0.000
C
60
H
24
84
0.038
744.852
0.000
C
60
H
24
84
0.023
744.852
0.000
C
60
H
24
84
0.027
744.852
0.000
C
60
H
24
84
0.026
744.852
0.000
C
60
H
24
84
0.018
744.852
0.000
C
60
H
24
84
0.013
744.852
0.000
C
60
H
24
84
0.012
744.852
0.000
C
60
H
24
84
0.011
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.011
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.013
744.852
0.000
C
60
H
24
84
0.016
744.852
0.000
C
60
H
24
84
0.022
744.852
0.000
C
60
H
24
84
0.017
744.852
0.000
C
60
H
24
84
0.009
744.852
0.000
C
60
H
24
84
0.010
744.852
0.000
C
60
H
24
84
0.011
744.852
0.000
C
60
H
24
84
0.014
744.852
0.000
C
60
H
24
84
0.014
744.852
0.000
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