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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 127
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Number of atoms
✕
1
C
60
H
24
84
2
C
60
H
24
84
3
C
60
H
24
84
4
C
60
H
24
84
5
C
60
H
24
84
6
C
60
H
24
84
7
C
60
H
24
84
8
C
60
H
24
84
9
C
60
H
24
84
10
C
60
H
24
84
11
C
60
H
24
84
12
C
60
H
24
84
13
C
60
H
24
84
14
C
60
H
24
84
15
C
60
H
24
84
16
C
60
H
24
84
17
C
60
H
24
84
18
C
60
H
24
84
19
C
60
H
24
84
20
C
60
H
24
84
21
C
60
H
24
84
22
C
60
H
24
84
23
C
60
H
24
84
24
C
60
H
24
84
25
C
60
H
24
84
26
C
60
H
24
84
27
C
60
H
24
84
28
C
60
H
24
84
29
C
60
H
24
84
30
C
60
H
24
84
31
C
60
H
24
84
32
C
60
H
24
84
33
C
60
H
24
84
34
C
60
H
24
84
35
C
60
H
24
84
36
C
60
H
24
84
37
C
60
H
24
84
38
C
60
H
24
84
39
C
60
H
24
84
40
C
60
H
24
84
41
C
60
H
24
84
42
C
60
H
24
84
43
C
60
H
24
84
44
C
60
H
24
84
45
C
60
H
24
84
46
C
60
H
24
84
47
C
60
H
24
84
48
C
60
H
24
84
49
C
60
H
24
84
50
C
60
H
24
84
51
C
60
H
24
84
52
C
60
H
24
84
53
C
60
H
24
84
54
C
60
H
24
84
55
C
60
H
24
84
56
C
60
H
24
84
57
C
60
H
24
84
58
C
60
H
24
84
59
C
60
H
24
84
60
C
60
H
24
84
61
C
60
H
24
84
62
C
60
H
24
84
63
C
60
H
24
84
64
C
60
H
24
84
65
C
60
H
24
84
66
C
60
H
24
84
67
C
60
H
24
84
68
C
60
H
24
84
69
C
60
H
24
84
70
C
60
H
24
84
71
C
60
H
24
84
72
C
60
H
24
84
73
C
60
H
24
84
74
C
60
H
24
84
75
C
60
H
24
84
76
C
60
H
24
84
77
C
60
H
24
84
78
C
60
H
24
84
79
C
60
H
24
84
80
C
60
H
24
84
81
C
60
H
24
84
82
C
60
H
24
84
83
C
60
H
24
84
84
C
60
H
24
84
85
C
60
H
24
84
86
C
60
H
24
84
87
C
60
H
24
84
88
C
60
H
24
84
89
C
60
H
24
84
90
C
60
H
24
84
91
C
60
H
24
84
92
C
60
H
24
84
93
C
60
H
24
84
94
C
60
H
24
84
95
C
60
H
24
84
96
C
60
H
24
84
97
C
60
H
24
84
98
C
60
H
24
84
99
C
60
H
24
84
100
C
60
H
24
84
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