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