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