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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 1-200 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)
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: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
BC
14
N
0.009
2
BC
14
N
0.002
3
BC
14
N
0.009
4
BC
14
N
0.005
5
B
2
C
12
N
2
0.004
6
B
2
C
12
N
2
0.013
7
B
2
C
12
N
2
0.007
8
B
2
C
12
N
2
0.004
9
B
2
C
12
N
2
0.006
10
B
2
C
12
N
2
0.004
11
B
2
C
12
N
2
0.007
12
B
2
C
12
N
2
0.008
13
B
2
C
12
N
2
0.007
14
B
2
C
12
N
2
0.007
15
B
2
C
12
N
2
0.009
16
B
2
C
12
N
2
0.006
17
B
2
C
12
N
2
0.009
18
B
2
C
12
N
2
0.008
19
B
2
C
12
N
2
0.008
20
B
2
C
12
N
2
0.008
21
B
2
C
12
N
2
0.008
22
B
2
C
12
N
2
0.009
23
B
3
C
10
N
3
0.009
24
B
3
C
10
N
3
0.007
25
B
3
C
10
N
3
0.005
26
B
3
C
10
N
3
0.015
27
B
3
C
10
N
3
0.007
28
B
3
C
10
N
3
0.006
29
B
3
C
10
N
3
0.010
30
B
3
C
10
N
3
0.005
31
B
3
C
10
N
3
0.006
32
B
3
C
10
N
3
0.007
33
B
3
C
10
N
3
0.009
34
B
3
C
10
N
3
0.005
35
B
3
C
10
N
3
0.008
36
B
3
C
10
N
3
0.006
37
B
3
C
10
N
3
0.010
38
B
3
C
10
N
3
0.006
39
B
3
C
10
N
3
0.007
40
B
3
C
10
N
3
0.031
41
B
3
C
10
N
3
0.010
42
B
3
C
10
N
3
0.008
43
B
3
C
10
N
3
0.009
44
B
3
C
10
N
3
0.007
45
B
3
C
10
N
3
0.009
46
B
3
C
10
N
3
0.007
47
B
3
C
10
N
3
0.007
48
B
3
C
10
N
3
0.006
49
B
3
C
10
N
3
0.009
50
B
3
C
10
N
3
0.007
51
B
3
C
10
N
3
0.007
52
B
3
C
10
N
3
0.009
53
B
3
C
10
N
3
0.007
54
B
3
C
10
N
3
0.006
55
B
4
C
8
N
4
0.009
56
B
4
C
8
N
4
0.009
57
B
4
C
8
N
4
0.007
58
B
4
C
8
N
4
0.008
59
B
4
C
8
N
4
0.007
60
B
4
C
8
N
4
0.006
61
B
4
C
8
N
4
0.009
62
B
4
C
8
N
4
0.009
63
B
4
C
8
N
4
0.007
64
B
4
C
8
N
4
0.004
65
B
4
C
8
N
4
0.007
66
B
4
C
8
N
4
0.008
67
B
4
C
8
N
4
0.006
68
B
4
C
8
N
4
0.009
69
B
4
C
8
N
4
0.008
70
B
4
C
8
N
4
0.009
71
B
4
C
8
N
4
0.007
72
B
4
C
8
N
4
0.011
73
B
4
C
8
N
4
0.008
74
B
4
C
8
N
4
0.008
75
B
4
C
8
N
4
0.010
76
B
4
C
8
N
4
0.006
77
B
4
C
8
N
4
0.008
78
B
4
C
8
N
4
0.008
79
B
4
C
8
N
4
0.008
80
B
4
C
8
N
4
0.008
81
B
4
C
8
N
4
0.007
82
B
4
C
8
N
4
0.005
83
B
4
C
8
N
4
0.006
84
B
4
C
8
N
4
0.005
85
B
4
C
8
N
4
0.004
86
B
4
C
8
N
4
0.007
87
B
4
C
8
N
4
0.009
88
B
4
C
8
N
4
0.008
89
B
4
C
8
N
4
0.007
90
B
4
C
8
N
4
0.006
91
B
4
C
8
N
4
0.007
92
B
4
C
8
N
4
0.010
93
B
4
C
8
N
4
0.009
94
B
4
C
8
N
4
0.009
95
B
4
C
8
N
4
0.007
96
B
5
C
6
N
5
0.008
97
B
5
C
6
N
5
0.008
98
B
5
C
6
N
5
0.005
99
B
5
C
6
N
5
0.009
100
B
5
C
6
N
5
0.005
101
B
5
C
6
N
5
0.008
102
B
5
C
6
N
5
0.010
103
B
5
C
6
N
5
0.006
104
B
5
C
6
N
5
0.008
105
B
5
C
6
N
5
0.007
106
B
5
C
6
N
5
0.009
107
B
5
C
6
N
5
0.009
108
B
5
C
6
N
5
0.007
109
B
5
C
6
N
5
0.009
110
B
5
C
6
N
5
0.004
111
B
5
C
6
N
5
0.008
112
B
5
C
6
N
5
0.005
113
B
5
C
6
N
5
0.009
114
B
5
C
6
N
5
0.009
115
B
6
C
4
N
6
0.006
116
B
6
C
4
N
6
0.005
117
B
6
C
4
N
6
0.007
118
B
6
C
4
N
6
0.008
119
B
6
C
4
N
6
0.004
120
B
6
C
4
N
6
0.008
121
B
6
C
4
N
6
0.008
122
B
6
C
4
N
6
0.008
123
B
6
C
4
N
6
0.009
124
B
7
C
2
N
7
0.005
125
B
7
C
2
N
7
0.007
126
B
8
N
8
0.000
127
C
16
0.000
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