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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 1-17 out of 17
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
1
C
60
H
36
hecc
2
C
60
H
36
hecc
3
C
60
H
36
hecc
4
C
60
H
36
hecc
5
C
60
H
36
hecc
6
C
60
H
36
hecc
7
C
60
H
36
hecc
8
C
60
H
36
hecc
9
C
60
H
36
hecc
10
C
60
H
36
hecc
11
C
60
H
36
hecc
12
C
60
H
36
hecc
13
C
60
H
36
hecc
14
C
60
H
36
hecc
15
C
60
H
36
hecc
16
C
60
H
36
hecc
17
C
60
H
36
hecc
18
C
60
H
36
hecc
19
C
60
H
36
hecc
20
C
60
H
36
hecc
21
C
60
H
36
hecc
22
C
60
H
36
hecc
23
C
60
H
36
hecc
24
C
60
H
36
hecc
25
C
60
H
36
hecc
26
C
60
H
36
hecc
27
C
60
H
36
hecc
28
C
60
H
36
hecc
29
C
60
H
36
hecc
30
C
60
H
36
hecc
31
C
60
H
36
hecc
32
C
60
H
36
hecc
33
C
60
H
36
hecc
34
C
60
H
36
hecc
35
C
60
H
36
hecc
36
C
60
H
36
hecc
37
C
60
H
36
hecc
38
C
60
H
36
hecc
39
C
60
H
36
hecc
40
C
60
H
36
hecc
41
C
60
H
36
hecc
42
C
60
H
36
hecc
43
C
60
H
36
hecc
44
C
60
H
36
hecc
45
C
60
H
36
hecc
46
C
60
H
36
hecc
47
C
60
H
36
hecc
48
C
60
H
36
hecc
49
C
60
H
36
hecc
50
C
60
H
36
hecc
51
C
60
H
36
hecc
52
C
60
H
36
hecc
53
C
60
H
36
hecc
54
C
60
H
36
hecc
55
C
60
H
36
hecc
56
C
60
H
36
hecc
57
C
60
H
36
hecc
58
C
60
H
36
hecc
59
C
60
H
36
hecc
60
C
60
H
36
hecc
61
C
60
H
36
hecc
62
C
60
H
36
hecc
63
C
60
H
36
hecc
64
C
60
H
36
hecc
65
C
60
H
36
hecc
66
C
60
H
36
hecc
67
C
60
H
36
hecc
68
C
60
H
36
hecc
69
C
60
H
36
hecc
70
C
60
H
36
hecc
71
C
60
H
36
hecc
72
C
60
H
36
hecc
73
C
60
H
36
hecc
74
C
60
H
36
hecc
75
C
60
H
36
hecc
76
C
60
H
36
hecc
77
C
60
H
36
hecc
78
C
60
H
36
hecc
79
C
60
H
36
hecc
80
C
60
H
36
hecc
81
C
60
H
36
hecc
82
C
60
H
36
hecc
83
C
60
H
36
hecc
84
C
60
H
36
hecc
85
C
60
H
36
hecc
86
C
60
H
36
hecc
87
C
60
H
36
hecc
88
C
60
H
36
hecc
89
C
60
H
36
hecc
90
C
60
H
36
hecc
91
C
60
H
36
hecc
92
C
60
H
36
hecc
93
C
60
H
36
hecc
94
C
60
H
36
hecc
95
C
60
H
36
hecc
96
C
60
H
36
hecc
97
C
60
H
36
hecc
98
C
60
H
36
hecc
99
C
60
H
36
hecc
100
C
60
H
36
hecc
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