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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
perms_number
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 1-50 out of 127
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Time since creation (age)
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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 50
10
25
50
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ID
✕
Formula
✕
Calculator
✕
1
C
60
H
36
unknown
2
C
60
H
36
unknown
3
C
60
H
36
unknown
4
C
60
H
36
unknown
5
C
60
H
36
unknown
6
C
60
H
36
unknown
7
C
60
H
36
unknown
8
C
60
H
36
unknown
9
C
60
H
36
unknown
10
C
60
H
36
unknown
11
C
60
H
36
unknown
12
C
60
H
36
unknown
13
C
60
H
36
unknown
14
C
60
H
36
unknown
15
C
60
H
36
unknown
16
C
60
H
36
unknown
17
C
60
H
36
unknown
18
C
60
H
36
unknown
19
C
60
H
36
unknown
20
C
60
H
36
unknown
21
C
60
H
36
unknown
22
C
60
H
36
unknown
23
C
60
H
36
unknown
24
C
60
H
36
unknown
25
C
60
H
36
unknown
26
C
60
H
36
unknown
27
C
60
H
36
unknown
28
C
60
H
36
unknown
29
C
60
H
36
unknown
30
C
60
H
36
unknown
31
C
60
H
36
unknown
32
C
60
H
36
unknown
33
C
60
H
36
unknown
34
C
60
H
36
unknown
35
C
60
H
36
unknown
36
C
60
H
36
unknown
37
C
60
H
36
unknown
38
C
60
H
36
unknown
39
C
60
H
36
unknown
40
C
60
H
36
unknown
41
C
60
H
36
unknown
42
C
60
H
36
unknown
43
C
60
H
36
unknown
44
C
60
H
36
unknown
45
C
60
H
36
unknown
46
C
60
H
36
unknown
47
C
60
H
36
unknown
48
C
60
H
36
unknown
49
C
60
H
36
unknown
50
C
60
H
36
unknown
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