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SAGAR
Database
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 1-100 out of 127
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Database file
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VASP file
last_column file
Convex Diagram
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Time since creation (age)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
Formula
✕
Number of atoms
✕
Maximum force
✕
Mass
✕
Charge
✕
Calculator
✕
perms_num
✕
C
60
H
24
84
0.074
744.852
0.000
vasp
1
C
60
H
24
84
0.411
744.852
0.000
vasp
1
C
60
H
24
84
0.940
744.852
0.000
vasp
1
C
60
H
24
84
0.807
744.852
0.000
vasp
1
C
60
H
24
84
0.273
744.852
0.000
vasp
1
C
60
H
24
84
0.991
744.852
0.000
vasp
2
C
60
H
24
84
0.497
744.852
0.000
vasp
1
C
60
H
24
84
10.605
744.852
0.000
vasp
2
C
60
H
24
84
0.029
744.852
0.000
vasp
4
C
60
H
24
84
0.805
744.852
0.000
vasp
2
C
60
H
24
84
0.009
744.852
0.000
vasp
1
C
60
H
24
84
0.099
744.852
0.000
vasp
2
C
60
H
24
84
0.787
744.852
0.000
vasp
2
C
60
H
24
84
0.581
744.852
0.000
vasp
2
C
60
H
24
84
0.420
744.852
0.000
vasp
2
C
60
H
24
84
14.369
744.852
0.000
vasp
2
C
60
H
24
84
0.564
744.852
0.000
vasp
2
C
60
H
24
84
0.009
744.852
0.000
vasp
1
C
60
H
24
84
10.655
744.852
0.000
vasp
2
C
60
H
24
84
0.552
744.852
0.000
vasp
2
C
60
H
24
84
0.764
744.852
0.000
vasp
1
C
60
H
24
84
0.290
744.852
0.000
vasp
2
C
60
H
24
84
0.473
744.852
0.000
vasp
2
C
60
H
24
84
0.268
744.852
0.000
vasp
1
C
60
H
24
84
0.669
744.852
0.000
vasp
2
C
60
H
24
84
1.485
744.852
0.000
vasp
2
C
60
H
24
84
1.470
744.852
0.000
vasp
1
C
60
H
24
84
0.009
744.852
0.000
vasp
2
C
60
H
24
84
0.006
744.852
0.000
vasp
4
C
60
H
24
84
38.633
744.852
0.000
vasp
2
C
60
H
24
84
0.575
744.852
0.000
vasp
2
C
60
H
24
84
0.892
744.852
0.000
vasp
1
C
60
H
24
84
0.010
744.852
0.000
vasp
1
C
60
H
24
84
0.560
744.852
0.000
vasp
1
C
60
H
24
84
0.978
744.852
0.000
vasp
4
C
60
H
24
84
14.719
744.852
0.000
vasp
4
C
60
H
24
84
0.234
744.852
0.000
vasp
1
C
60
H
24
84
0.170
744.852
0.000
vasp
2
C
60
H
24
84
0.365
744.852
0.000
vasp
2
C
60
H
24
84
0.008
744.852
0.000
vasp
2
C
60
H
24
84
0.342
744.852
0.000
vasp
4
C
60
H
24
84
1.033
744.852
0.000
vasp
1
C
60
H
24
84
0.429
744.852
0.000
vasp
1
C
60
H
24
84
0.554
744.852
0.000
vasp
1
C
60
H
24
84
0.830
744.852
0.000
vasp
1
C
60
H
24
84
1.270
744.852
0.000
vasp
1
C
60
H
24
84
1.014
744.852
0.000
vasp
1
C
60
H
24
84
0.726
744.852
0.000
vasp
1
C
60
H
24
84
1.096
744.852
0.000
vasp
1
C
60
H
24
84
952.982
744.852
0.000
vasp
1
C
60
H
24
84
0.770
744.852
0.000
vasp
1
C
60
H
24
84
0.641
744.852
0.000
vasp
1
C
60
H
24
84
0.770
744.852
0.000
vasp
1
C
60
H
24
84
0.608
744.852
0.000
vasp
1
C
60
H
24
84
0.301
744.852
0.000
vasp
1
C
60
H
24
84
0.787
744.852
0.000
vasp
1
C
60
H
24
84
0.505
744.852
0.000
vasp
1
C
60
H
24
84
1.221
744.852
0.000
vasp
1
C
60
H
24
84
0.219
744.852
0.000
vasp
1
C
60
H
24
84
0.353
744.852
0.000
vasp
1
C
60
H
24
84
1.193
744.852
0.000
vasp
1
C
60
H
24
84
0.035
744.852
0.000
vasp
1
C
60
H
24
84
0.965
744.852
0.000
vasp
1
C
60
H
24
84
0.239
744.852
0.000
vasp
1
C
60
H
24
84
1.387
744.852
0.000
vasp
1
C
60
H
24
84
0.613
744.852
0.000
vasp
1
C
60
H
24
84
0.622
744.852
0.000
vasp
1
C
60
H
24
84
0.566
744.852
0.000
vasp
1
C
60
H
24
84
0.087
744.852
0.000
vasp
1
C
60
H
24
84
0.723
744.852
0.000
vasp
1
C
60
H
24
84
0.883
744.852
0.000
vasp
1
C
60
H
24
84
1.256
744.852
0.000
vasp
1
C
60
H
24
84
1.578
744.852
0.000
vasp
1
C
60
H
24
84
0.429
744.852
0.000
vasp
1
C
60
H
24
84
1.136
744.852
0.000
vasp
1
C
60
H
24
84
1.274
744.852
0.000
vasp
1
C
60
H
24
84
0.286
744.852
0.000
vasp
1
C
60
H
24
84
0.880
744.852
0.000
vasp
1
C
60
H
24
84
0.532
744.852
0.000
vasp
1
C
60
H
24
84
0.064
744.852
0.000
vasp
1
C
60
H
24
84
0.008
744.852
0.000
vasp
1
C
60
H
24
84
0.914
744.852
0.000
vasp
1
C
60
H
24
84
0.541
744.852
0.000
vasp
1
C
60
H
24
84
0.838
744.852
0.000
vasp
1
C
60
H
24
84
0.320
744.852
0.000
vasp
1
C
60
H
24
84
0.202
744.852
0.000
vasp
1
C
60
H
24
84
0.709
744.852
0.000
vasp
1
C
60
H
24
84
0.009
744.852
0.000
vasp
1
C
60
H
24
84
0.009
744.852
0.000
vasp
1
C
60
H
24
84
0.720
744.852
0.000
vasp
1
C
60
H
24
84
0.349
744.852
0.000
vasp
1
C
60
H
24
84
0.200
744.852
0.000
vasp
1
C
60
H
24
84
0.867
744.852
0.000
vasp
1
C
60
H
24
84
0.847
744.852
0.000
vasp
1
C
60
H
24
84
0.249
744.852
0.000
vasp
1
C
60
H
24
84
0.567
744.852
0.000
vasp
1
C
60
H
24
84
1.662
744.852
0.000
vasp
1
C
60
H
24
84
0.451
744.852
0.000
vasp
1
C
60
H
24
84
0.745
744.852
0.000
vasp
1
C
60
H
24
84
0.108
744.852
0.000
vasp
1
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