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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 51-31 out of 31
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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
✕
51
C
60
H
36
-662.690
8000.000
52
C
60
H
36
-659.249
8000.000
53
C
60
H
36
-663.271
8000.000
54
C
60
H
36
-663.080
8000.000
55
C
60
H
36
-660.888
8000.000
56
C
60
H
36
-660.762
8000.000
57
C
60
H
36
-657.896
8000.000
58
C
60
H
36
-662.578
8000.000
59
C
60
H
36
-662.584
8000.000
60
C
60
H
36
-661.498
8000.000
61
C
60
H
36
-657.424
8000.000
62
C
60
H
36
-662.093
8000.000
63
C
60
H
36
-661.889
8000.000
64
C
60
H
36
-660.693
8000.000
65
C
60
H
36
-661.911
8000.000
66
C
60
H
36
-661.746
8000.000
67
C
60
H
36
-661.526
8000.000
68
C
60
H
36
-661.343
8000.000
69
C
60
H
36
-662.028
8000.000
70
C
60
H
36
-662.948
8000.000
71
C
60
H
36
-664.986
8000.000
72
C
60
H
36
-663.261
8000.000
73
C
60
H
36
-658.101
8000.000
74
C
60
H
36
-663.709
8000.000
75
C
60
H
36
-663.426
8000.000
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