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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 2180
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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)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
1
BC
14
N
TTT
2
BC
14
N
TTT
3
BC
14
N
TTT
4
BC
14
N
TTT
5
B
2
C
12
N
2
TTT
6
B
2
C
12
N
2
TTT
7
B
2
C
12
N
2
TTT
8
B
2
C
12
N
2
TTT
9
B
2
C
12
N
2
TTT
10
B
2
C
12
N
2
TTT
11
B
2
C
12
N
2
TTT
12
B
2
C
12
N
2
TTT
13
B
2
C
12
N
2
TTT
14
B
2
C
12
N
2
TTT
15
B
2
C
12
N
2
TTT
16
B
2
C
12
N
2
TTT
17
B
2
C
12
N
2
TTT
18
B
2
C
12
N
2
TTT
19
B
2
C
12
N
2
TTT
20
B
2
C
12
N
2
TTT
21
B
2
C
12
N
2
TTT
22
B
2
C
12
N
2
TTT
23
B
3
C
10
N
3
TTT
24
B
3
C
10
N
3
TTT
25
B
3
C
10
N
3
TTT
26
B
3
C
10
N
3
TTT
27
B
3
C
10
N
3
TTT
28
B
3
C
10
N
3
TTT
29
B
3
C
10
N
3
TTT
30
B
3
C
10
N
3
TTT
31
B
3
C
10
N
3
TTT
32
B
3
C
10
N
3
TTT
33
B
3
C
10
N
3
TTT
34
B
3
C
10
N
3
TTT
35
B
3
C
10
N
3
TTT
36
B
3
C
10
N
3
TTT
37
B
3
C
10
N
3
TTT
38
B
3
C
10
N
3
TTT
39
B
3
C
10
N
3
TTT
40
B
3
C
10
N
3
TTT
41
B
3
C
10
N
3
TTT
42
B
3
C
10
N
3
TTT
43
B
3
C
10
N
3
TTT
44
B
3
C
10
N
3
TTT
45
B
3
C
10
N
3
TTT
46
B
3
C
10
N
3
TTT
47
B
3
C
10
N
3
TTT
48
B
3
C
10
N
3
TTT
49
B
3
C
10
N
3
TTT
50
B
3
C
10
N
3
TTT
51
B
3
C
10
N
3
TTT
52
B
3
C
10
N
3
TTT
53
B
3
C
10
N
3
TTT
54
B
3
C
10
N
3
TTT
55
B
4
C
8
N
4
TTT
56
B
4
C
8
N
4
TTT
57
B
4
C
8
N
4
TTT
58
B
4
C
8
N
4
TTT
59
B
4
C
8
N
4
TTT
60
B
4
C
8
N
4
TTT
61
B
4
C
8
N
4
TTT
62
B
4
C
8
N
4
TTT
63
B
4
C
8
N
4
TTT
64
B
4
C
8
N
4
TTT
65
B
4
C
8
N
4
TTT
66
B
4
C
8
N
4
TTT
67
B
4
C
8
N
4
TTT
68
B
4
C
8
N
4
TTT
69
B
4
C
8
N
4
TTT
70
B
4
C
8
N
4
TTT
71
B
4
C
8
N
4
TTT
72
B
4
C
8
N
4
TTT
73
B
4
C
8
N
4
TTT
74
B
4
C
8
N
4
TTT
75
B
4
C
8
N
4
TTT
76
B
4
C
8
N
4
TTT
77
B
4
C
8
N
4
TTT
78
B
4
C
8
N
4
TTT
79
B
4
C
8
N
4
TTT
80
B
4
C
8
N
4
TTT
81
B
4
C
8
N
4
TTT
82
B
4
C
8
N
4
TTT
83
B
4
C
8
N
4
TTT
84
B
4
C
8
N
4
TTT
85
B
4
C
8
N
4
TTT
86
B
4
C
8
N
4
TTT
87
B
4
C
8
N
4
TTT
88
B
4
C
8
N
4
TTT
89
B
4
C
8
N
4
TTT
90
B
4
C
8
N
4
TTT
91
B
4
C
8
N
4
TTT
92
B
4
C
8
N
4
TTT
93
B
4
C
8
N
4
TTT
94
B
4
C
8
N
4
TTT
95
B
4
C
8
N
4
TTT
96
B
5
C
6
N
5
TTT
97
B
5
C
6
N
5
TTT
98
B
5
C
6
N
5
TTT
99
B
5
C
6
N
5
TTT
100
B
5
C
6
N
5
TTT
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