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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 1-25 out of 414
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Volume
✕
Calculator
✕
Maximum force
✕
1
C
60
H
24
7652.244
vasp
0.074
2
C
60
H
24
5086.352
vasp
0.411
3
C
60
H
24
5099.068
vasp
0.940
4
C
60
H
24
4496.830
vasp
0.807
5
C
60
H
24
7807.719
vasp
0.273
6
C
60
H
24
4132.325
vasp
0.991
7
C
60
H
24
6310.179
vasp
0.497
8
C
60
H
24
1365.100
vasp
10.605
9
C
60
H
24
7815.418
vasp
0.029
10
C
60
H
24
5994.587
vasp
0.805
11
C
60
H
24
8000.000
vasp
0.009
12
C
60
H
24
7380.108
vasp
0.099
13
C
60
H
24
4421.837
vasp
0.787
14
C
60
H
24
5343.978
vasp
0.581
15
C
60
H
24
5115.069
vasp
0.420
16
C
60
H
24
1456.903
vasp
14.369
17
C
60
H
24
6363.060
vasp
0.564
18
C
60
H
24
8000.000
vasp
0.009
19
C
60
H
24
1435.733
vasp
10.655
20
C
60
H
24
4242.784
vasp
0.552
21
C
60
H
24
4819.303
vasp
0.764
22
C
60
H
24
7132.046
vasp
0.290
23
C
60
H
24
4067.095
vasp
0.473
24
C
60
H
24
7466.286
vasp
0.268
25
C
60
H
24
6167.320
vasp
0.669
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