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