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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 1-25 out of 31
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
100
200
↓
ID
✕
Formula
✕
Volume
✕
Age
✕
1
C
60
H
18
8000.000
58M
2
C
60
H
18
7502.572
58M
3
C
60
H
18
4843.699
58M
4
C
60
H
18
8000.000
58M
5
C
60
H
18
4901.317
58M
6
C
60
H
18
3491.818
58M
7
C
60
H
18
7583.240
58M
8
C
60
H
18
4326.471
58M
9
C
60
H
18
8000.000
58M
10
C
60
H
18
3306.728
58M
11
C
60
H
18
3208.464
58M
12
C
60
H
18
4843.897
58M
13
C
60
H
18
4350.536
58M
14
C
60
H
18
4919.381
58M
15
C
60
H
18
5597.694
58M
16
C
60
H
18
4564.732
58M
17
C
60
H
18
7498.766
58M
18
C
60
H
18
8000.000
58M
19
C
60
H
18
8000.000
58M
20
C
60
H
18
8000.000
58M
21
C
60
H
18
5184.820
58M
22
C
60
H
18
8000.000
58M
23
C
60
H
18
8000.000
58M
24
C
60
H
18
4740.028
58M
25
C
60
H
18
8000.000
58M
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