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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 414
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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
1
C
60
H
36
-664.129
8000.000
2
C
60
H
36
-659.249
8000.000
3
C
60
H
36
-661.409
8000.000
4
C
60
H
36
-660.159
8000.000
5
C
60
H
36
-661.937
8000.000
6
C
60
H
36
-664.129
8000.000
7
C
60
H
36
-660.996
8000.000
8
C
60
H
36
-661.328
8000.000
9
C
60
H
36
-660.030
8000.000
10
C
60
H
36
-663.098
8000.000
11
C
60
H
36
-663.370
8000.000
12
C
60
H
36
-663.622
8000.000
13
C
60
H
36
-661.471
8000.000
14
C
60
H
36
-662.397
8000.000
15
C
60
H
36
-662.046
8000.000
16
C
60
H
36
-662.488
8000.000
17
C
60
H
36
-662.922
8000.000
18
C
60
H
36
-662.253
8000.000
19
C
60
H
36
-661.658
8000.000
20
C
60
H
36
-662.636
8000.000
21
C
60
H
36
-661.610
8000.000
22
C
60
H
36
-662.040
8000.000
23
C
60
H
36
-660.932
8000.000
24
C
60
H
36
-661.412
8000.000
25
C
60
H
36
-662.370
8000.000
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