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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
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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
PBC
✕
51
C
60
H
24
-618.917
TTT
52
C
60
H
24
-616.601
TTT
53
C
60
H
24
-620.770
TTT
54
C
60
H
24
-617.658
TTT
55
C
60
H
24
-614.750
TTT
56
C
60
H
24
-613.321
TTT
57
C
60
H
24
-619.258
TTT
58
C
60
H
24
-618.538
TTT
59
C
60
H
24
-618.127
TTT
60
C
60
H
24
-616.007
TTT
61
C
60
H
24
-615.009
TTT
62
C
60
H
24
-616.879
TTT
63
C
60
H
24
-615.817
TTT
64
C
60
H
24
-614.300
TTT
65
C
60
H
24
-616.058
TTT
66
C
60
H
24
-615.529
TTT
67
C
60
H
24
-614.949
TTT
68
C
60
H
24
-614.716
TTT
69
C
60
H
24
-622.116
TTT
70
C
60
H
24
-619.194
TTT
71
C
60
H
24
-621.486
TTT
72
C
60
H
24
-618.450
TTT
73
C
60
H
24
-617.512
TTT
74
C
60
H
24
-619.864
TTT
75
C
60
H
24
-619.124
TTT
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