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Database
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 1-100 out of 127
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
C
60
H
36
0.008
2
C
60
H
36
0.009
3
C
60
H
36
0.009
4
C
60
H
36
0.007
5
C
60
H
36
0.010
6
C
60
H
36
0.008
7
C
60
H
36
0.009
8
C
60
H
36
0.007
9
C
60
H
36
0.009
10
C
60
H
36
0.009
11
C
60
H
36
0.009
12
C
60
H
36
0.007
13
C
60
H
36
0.010
14
C
60
H
36
0.009
15
C
60
H
36
0.008
16
C
60
H
36
0.009
17
C
60
H
36
0.009
18
C
60
H
36
0.010
19
C
60
H
36
0.009
20
C
60
H
36
0.009
21
C
60
H
36
0.008
22
C
60
H
36
0.010
23
C
60
H
36
0.009
24
C
60
H
36
0.035
25
C
60
H
36
0.010
26
C
60
H
36
0.006
27
C
60
H
36
0.008
28
C
60
H
36
0.008
29
C
60
H
36
0.009
30
C
60
H
36
0.009
31
C
60
H
36
0.007
32
C
60
H
36
0.009
33
C
60
H
36
0.010
34
C
60
H
36
0.010
35
C
60
H
36
0.010
36
C
60
H
36
0.007
37
C
60
H
36
0.009
38
C
60
H
36
0.008
39
C
60
H
36
0.010
40
C
60
H
36
0.009
41
C
60
H
36
0.008
42
C
60
H
36
0.011
43
C
60
H
36
0.008
44
C
60
H
36
0.007
45
C
60
H
36
0.008
46
C
60
H
36
0.010
47
C
60
H
36
0.009
48
C
60
H
36
0.010
49
C
60
H
36
0.009
50
C
60
H
36
0.008
51
C
60
H
36
0.007
52
C
60
H
36
0.009
53
C
60
H
36
0.009
54
C
60
H
36
0.009
55
C
60
H
36
0.009
56
C
60
H
36
0.009
57
C
60
H
36
0.009
58
C
60
H
36
0.008
59
C
60
H
36
0.007
60
C
60
H
36
0.008
61
C
60
H
36
0.010
62
C
60
H
36
0.009
63
C
60
H
36
0.010
64
C
60
H
36
0.010
65
C
60
H
36
0.010
66
C
60
H
36
0.008
67
C
60
H
36
0.009
68
C
60
H
36
0.046
69
C
60
H
36
0.009
70
C
60
H
36
0.008
71
C
60
H
36
0.008
72
C
60
H
36
0.009
73
C
60
H
36
0.009
74
C
60
H
36
0.008
75
C
60
H
36
0.010
76
C
60
H
36
0.008
77
C
60
H
36
0.008
78
C
60
H
36
0.010
79
C
60
H
36
0.009
80
C
60
H
36
0.009
81
C
60
H
36
0.006
82
C
60
H
36
0.010
83
C
60
H
36
0.008
84
C
60
H
36
0.009
85
C
60
H
36
0.008
86
C
60
H
36
0.010
87
C
60
H
36
0.009
88
C
60
H
36
0.008
89
C
60
H
36
0.010
90
C
60
H
36
0.009
91
C
60
H
36
0.009
92
C
60
H
36
0.009
93
C
60
H
36
0.009
94
C
60
H
36
0.010
95
C
60
H
36
0.010
96
C
60
H
36
0.009
97
C
60
H
36
0.008
98
C
60
H
36
0.007
99
C
60
H
36
0.010
100
C
60
H
36
0.007
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