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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 51-75 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
100
200
↓
ID
✕
Formula
✕
Energy
✕
Username
✕
51
C
60
H
36
-662.690
hecc
52
C
60
H
36
-659.249
hecc
53
C
60
H
36
-663.271
hecc
54
C
60
H
36
-663.080
hecc
55
C
60
H
36
-660.888
hecc
56
C
60
H
36
-660.762
hecc
57
C
60
H
36
-657.896
hecc
58
C
60
H
36
-662.578
hecc
59
C
60
H
36
-662.584
hecc
60
C
60
H
36
-661.498
hecc
61
C
60
H
36
-657.424
hecc
62
C
60
H
36
-662.093
hecc
63
C
60
H
36
-661.889
hecc
64
C
60
H
36
-660.693
hecc
65
C
60
H
36
-661.911
hecc
66
C
60
H
36
-661.746
hecc
67
C
60
H
36
-661.526
hecc
68
C
60
H
36
-661.343
hecc
69
C
60
H
36
-662.028
hecc
70
C
60
H
36
-662.948
hecc
71
C
60
H
36
-664.986
hecc
72
C
60
H
36
-663.261
hecc
73
C
60
H
36
-658.101
hecc
74
C
60
H
36
-663.709
hecc
75
C
60
H
36
-663.426
hecc
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