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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 51-75 out of 594
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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
51
C
60
H
36
-662.690
52
C
60
H
36
-659.249
53
C
60
H
36
-663.271
54
C
60
H
36
-663.080
55
C
60
H
36
-660.888
56
C
60
H
36
-660.762
57
C
60
H
36
-657.896
58
C
60
H
36
-662.578
59
C
60
H
36
-662.584
60
C
60
H
36
-661.498
61
C
60
H
36
-657.424
62
C
60
H
36
-662.093
63
C
60
H
36
-661.889
64
C
60
H
36
-660.693
65
C
60
H
36
-661.911
66
C
60
H
36
-661.746
67
C
60
H
36
-661.526
68
C
60
H
36
-661.343
69
C
60
H
36
-662.028
70
C
60
H
36
-662.948
71
C
60
H
36
-664.986
72
C
60
H
36
-663.261
73
C
60
H
36
-658.101
74
C
60
H
36
-663.709
75
C
60
H
36
-663.426
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