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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 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
PBC
✕
Maximum force
✕
51
C
60
H
18
-599.277
4754.604
TTT
0.799
52
C
60
H
18
-593.875
4371.561
TTT
1.598
53
C
60
H
18
-594.901
8000.000
TTT
0.009
54
C
60
H
18
-596.226
8000.000
TTT
0.010
55
C
60
H
18
-594.245
8000.000
TTT
0.009
56
C
60
H
18
-598.133
7542.702
TTT
0.201
57
C
60
H
18
-597.545
5131.390
TTT
1.119
58
C
60
H
18
-597.446
8000.000
TTT
0.009
59
C
60
H
18
-587.564
7771.967
TTT
0.072
60
C
60
H
18
-587.725
6701.678
TTT
0.637
61
C
60
H
18
-586.594
7634.580
TTT
0.138
62
C
60
H
18
-586.037
7667.294
TTT
0.063
63
C
60
H
18
-590.220
7682.687
TTT
0.069
64
C
60
H
18
-590.856
7721.960
TTT
0.076
65
C
60
H
18
-584.527
7679.189
TTT
0.072
66
C
60
H
18
-584.982
7821.192
TTT
0.042
67
C
60
H
18
-586.998
7625.606
TTT
0.047
68
C
60
H
18
-587.045
7729.419
TTT
0.026
69
C
60
H
18
-587.321
7492.515
TTT
0.182
70
C
60
H
18
-587.558
7771.328
TTT
0.075
71
C
60
H
18
-585.752
7584.493
TTT
0.110
72
C
60
H
18
-585.420
6626.567
TTT
0.709
73
C
60
H
18
-596.070
7562.596
TTT
0.143
74
C
60
H
18
-596.265
6506.858
TTT
0.441
75
C
60
H
18
-595.494
8000.000
TTT
0.009
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