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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 1-25 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
1
C
60
H
36
-664.129
2
C
60
H
36
-659.249
3
C
60
H
36
-661.409
4
C
60
H
36
-660.159
5
C
60
H
36
-661.937
6
C
60
H
36
-664.129
7
C
60
H
36
-660.996
8
C
60
H
36
-661.328
9
C
60
H
36
-660.030
10
C
60
H
36
-663.098
11
C
60
H
36
-663.370
12
C
60
H
36
-663.622
13
C
60
H
36
-661.471
14
C
60
H
36
-662.397
15
C
60
H
36
-662.046
16
C
60
H
36
-662.488
17
C
60
H
36
-662.922
18
C
60
H
36
-662.253
19
C
60
H
36
-661.658
20
C
60
H
36
-662.636
21
C
60
H
36
-661.610
22
C
60
H
36
-662.040
23
C
60
H
36
-660.932
24
C
60
H
36
-661.412
25
C
60
H
36
-662.370
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