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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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 414
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 100
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ID
✕
Formula
✕
Username
✕
1
BC
14
N
mse-gucc
2
BC
14
N
mse-gucc
3
BC
14
N
mse-gucc
4
BC
14
N
mse-gucc
5
B
2
C
12
N
2
mse-gucc
6
B
2
C
12
N
2
mse-gucc
7
B
2
C
12
N
2
mse-gucc
8
B
2
C
12
N
2
mse-gucc
9
B
2
C
12
N
2
mse-gucc
10
B
2
C
12
N
2
mse-gucc
11
B
2
C
12
N
2
mse-gucc
12
B
2
C
12
N
2
mse-gucc
13
B
2
C
12
N
2
mse-gucc
14
B
2
C
12
N
2
mse-gucc
15
B
2
C
12
N
2
mse-gucc
16
B
2
C
12
N
2
mse-gucc
17
B
2
C
12
N
2
mse-gucc
18
B
2
C
12
N
2
mse-gucc
19
B
2
C
12
N
2
mse-gucc
20
B
2
C
12
N
2
mse-gucc
21
B
2
C
12
N
2
mse-gucc
22
B
2
C
12
N
2
mse-gucc
23
B
3
C
10
N
3
mse-gucc
24
B
3
C
10
N
3
mse-gucc
25
B
3
C
10
N
3
mse-gucc
26
B
3
C
10
N
3
mse-gucc
27
B
3
C
10
N
3
mse-gucc
28
B
3
C
10
N
3
mse-gucc
29
B
3
C
10
N
3
mse-gucc
30
B
3
C
10
N
3
mse-gucc
31
B
3
C
10
N
3
mse-gucc
32
B
3
C
10
N
3
mse-gucc
33
B
3
C
10
N
3
mse-gucc
34
B
3
C
10
N
3
mse-gucc
35
B
3
C
10
N
3
mse-gucc
36
B
3
C
10
N
3
mse-gucc
37
B
3
C
10
N
3
mse-gucc
38
B
3
C
10
N
3
mse-gucc
39
B
3
C
10
N
3
mse-gucc
40
B
3
C
10
N
3
mse-gucc
41
B
3
C
10
N
3
mse-gucc
42
B
3
C
10
N
3
mse-gucc
43
B
3
C
10
N
3
mse-gucc
44
B
3
C
10
N
3
mse-gucc
45
B
3
C
10
N
3
mse-gucc
46
B
3
C
10
N
3
mse-gucc
47
B
3
C
10
N
3
mse-gucc
48
B
3
C
10
N
3
mse-gucc
49
B
3
C
10
N
3
mse-gucc
50
B
3
C
10
N
3
mse-gucc
51
B
3
C
10
N
3
mse-gucc
52
B
3
C
10
N
3
mse-gucc
53
B
3
C
10
N
3
mse-gucc
54
B
3
C
10
N
3
mse-gucc
55
B
4
C
8
N
4
mse-gucc
56
B
4
C
8
N
4
mse-gucc
57
B
4
C
8
N
4
mse-gucc
58
B
4
C
8
N
4
mse-gucc
59
B
4
C
8
N
4
mse-gucc
60
B
4
C
8
N
4
mse-gucc
61
B
4
C
8
N
4
mse-gucc
62
B
4
C
8
N
4
mse-gucc
63
B
4
C
8
N
4
mse-gucc
64
B
4
C
8
N
4
mse-gucc
65
B
4
C
8
N
4
mse-gucc
66
B
4
C
8
N
4
mse-gucc
67
B
4
C
8
N
4
mse-gucc
68
B
4
C
8
N
4
mse-gucc
69
B
4
C
8
N
4
mse-gucc
70
B
4
C
8
N
4
mse-gucc
71
B
4
C
8
N
4
mse-gucc
72
B
4
C
8
N
4
mse-gucc
73
B
4
C
8
N
4
mse-gucc
74
B
4
C
8
N
4
mse-gucc
75
B
4
C
8
N
4
mse-gucc
76
B
4
C
8
N
4
mse-gucc
77
B
4
C
8
N
4
mse-gucc
78
B
4
C
8
N
4
mse-gucc
79
B
4
C
8
N
4
mse-gucc
80
B
4
C
8
N
4
mse-gucc
81
B
4
C
8
N
4
mse-gucc
82
B
4
C
8
N
4
mse-gucc
83
B
4
C
8
N
4
mse-gucc
84
B
4
C
8
N
4
mse-gucc
85
B
4
C
8
N
4
mse-gucc
86
B
4
C
8
N
4
mse-gucc
87
B
4
C
8
N
4
mse-gucc
88
B
4
C
8
N
4
mse-gucc
89
B
4
C
8
N
4
mse-gucc
90
B
4
C
8
N
4
mse-gucc
91
B
4
C
8
N
4
mse-gucc
92
B
4
C
8
N
4
mse-gucc
93
B
4
C
8
N
4
mse-gucc
94
B
4
C
8
N
4
mse-gucc
95
B
4
C
8
N
4
mse-gucc
96
B
5
C
6
N
5
mse-gucc
97
B
5
C
6
N
5
mse-gucc
98
B
5
C
6
N
5
mse-gucc
99
B
5
C
6
N
5
mse-gucc
100
B
5
C
6
N
5
mse-gucc
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