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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 1-100 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_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1
C
60
H
18
-601.226
2
C
60
H
18
-597.550
3
C
60
H
18
-594.198
4
C
60
H
18
-595.860
5
C
60
H
18
-594.706
6
C
60
H
18
-595.719
7
C
60
H
18
-596.924
8
C
60
H
18
-597.862
9
C
60
H
18
-595.755
10
C
60
H
18
-595.314
11
C
60
H
18
-594.009
12
C
60
H
18
-589.931
13
C
60
H
18
-593.931
14
C
60
H
18
-592.196
15
C
60
H
18
-595.084
16
C
60
H
18
-597.082
17
C
60
H
18
-596.384
18
C
60
H
18
-596.571
19
C
60
H
18
-596.873
20
C
60
H
18
-592.840
21
C
60
H
18
-596.337
22
C
60
H
18
-594.138
23
C
60
H
18
-598.073
24
C
60
H
18
-595.946
25
C
60
H
18
-593.749
26
C
60
H
18
-593.061
27
C
60
H
18
-599.861
28
C
60
H
18
-593.067
29
C
60
H
18
-595.788
30
C
60
H
18
-596.856
31
C
60
H
18
-599.917
32
C
60
H
18
-600.810
33
C
60
H
18
-595.218
34
C
60
H
18
-595.215
35
C
60
H
18
-596.684
36
C
60
H
18
-597.017
37
C
60
H
18
-596.466
38
C
60
H
18
-593.190
39
C
60
H
18
325.625
40
C
60
H
18
-593.937
41
C
60
H
18
-594.638
42
C
60
H
18
-594.826
43
C
60
H
18
-597.430
44
C
60
H
18
-597.898
45
C
60
H
18
-598.737
46
C
60
H
18
-107.098
47
C
60
H
18
-596.914
48
C
60
H
18
-593.312
49
C
60
H
18
-595.887
50
C
60
H
18
-598.481
51
C
60
H
18
-599.277
52
C
60
H
18
-593.875
53
C
60
H
18
-594.901
54
C
60
H
18
-596.226
55
C
60
H
18
-594.245
56
C
60
H
18
-598.133
57
C
60
H
18
-597.545
58
C
60
H
18
-597.446
59
C
60
H
18
-587.564
60
C
60
H
18
-587.725
61
C
60
H
18
-586.594
62
C
60
H
18
-586.037
63
C
60
H
18
-590.220
64
C
60
H
18
-590.856
65
C
60
H
18
-584.527
66
C
60
H
18
-584.982
67
C
60
H
18
-586.998
68
C
60
H
18
-587.045
69
C
60
H
18
-587.321
70
C
60
H
18
-587.558
71
C
60
H
18
-585.752
72
C
60
H
18
-585.420
73
C
60
H
18
-596.070
74
C
60
H
18
-596.265
75
C
60
H
18
-595.494
76
C
60
H
18
-593.092
77
C
60
H
18
-591.502
78
C
60
H
18
-591.422
79
C
60
H
18
-595.896
80
C
60
H
18
-592.609
81
C
60
H
18
-593.856
82
C
60
H
18
-595.938
83
C
60
H
18
-591.549
84
C
60
H
18
-596.450
85
C
60
H
18
-596.376
86
C
60
H
18
-584.608
87
C
60
H
18
-585.585
88
C
60
H
18
-595.464
89
C
60
H
18
-593.226
90
C
60
H
18
-592.500
91
C
60
H
18
-592.846
92
C
60
H
18
-591.831
93
C
60
H
18
-591.313
94
C
60
H
18
-592.214
95
C
60
H
18
-596.062
96
C
60
H
18
-595.935
97
C
60
H
18
-594.593
98
C
60
H
18
-592.310
99
C
60
H
18
-595.720
100
C
60
H
18
-593.086
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