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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 1-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum force
✕
1
C
60
H
36
-664.129
0.008
2
C
60
H
36
-659.249
0.009
3
C
60
H
36
-661.409
0.009
4
C
60
H
36
-660.159
0.007
5
C
60
H
36
-661.937
0.010
6
C
60
H
36
-664.129
0.008
7
C
60
H
36
-660.996
0.009
8
C
60
H
36
-661.328
0.007
9
C
60
H
36
-660.030
0.009
10
C
60
H
36
-663.098
0.009
11
C
60
H
36
-663.370
0.009
12
C
60
H
36
-663.622
0.007
13
C
60
H
36
-661.471
0.010
14
C
60
H
36
-662.397
0.009
15
C
60
H
36
-662.046
0.008
16
C
60
H
36
-662.488
0.009
17
C
60
H
36
-662.922
0.009
18
C
60
H
36
-662.253
0.010
19
C
60
H
36
-661.658
0.009
20
C
60
H
36
-662.636
0.009
21
C
60
H
36
-661.610
0.008
22
C
60
H
36
-662.040
0.010
23
C
60
H
36
-660.932
0.009
24
C
60
H
36
-661.412
0.035
25
C
60
H
36
-662.370
0.010
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