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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)
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
↓
ID
✕
Formula
✕
mean_energy
✕
1
BC
14
N
0.252
2
BC
14
N
0.277
3
BC
14
N
0.177
4
BC
14
N
0.265
5
B
2
C
12
N
2
0.364
6
B
2
C
12
N
2
0.551
7
B
2
C
12
N
2
0.450
8
B
2
C
12
N
2
0.383
9
B
2
C
12
N
2
0.502
10
B
2
C
12
N
2
0.380
11
B
2
C
12
N
2
0.466
12
B
2
C
12
N
2
0.551
13
B
2
C
12
N
2
0.295
14
B
2
C
12
N
2
0.501
15
B
2
C
12
N
2
0.426
16
B
2
C
12
N
2
0.339
17
B
2
C
12
N
2
0.512
18
B
2
C
12
N
2
0.356
19
B
2
C
12
N
2
0.333
20
B
2
C
12
N
2
0.205
21
B
2
C
12
N
2
0.356
22
B
2
C
12
N
2
0.477
23
B
3
C
10
N
3
0.750
24
B
3
C
10
N
3
0.627
25
B
3
C
10
N
3
0.443
26
B
3
C
10
N
3
0.602
27
B
3
C
10
N
3
0.359
28
B
3
C
10
N
3
0.550
29
B
3
C
10
N
3
0.637
30
B
3
C
10
N
3
0.329
31
B
3
C
10
N
3
0.482
32
B
3
C
10
N
3
0.394
33
B
3
C
10
N
3
0.565
34
B
3
C
10
N
3
0.417
35
B
3
C
10
N
3
0.453
36
B
3
C
10
N
3
0.391
37
B
3
C
10
N
3
0.500
38
B
3
C
10
N
3
0.480
39
B
3
C
10
N
3
0.823
40
B
3
C
10
N
3
0.266
41
B
3
C
10
N
3
0.610
42
B
3
C
10
N
3
0.529
43
B
3
C
10
N
3
0.625
44
B
3
C
10
N
3
0.391
45
B
3
C
10
N
3
0.457
46
B
3
C
10
N
3
0.585
47
B
3
C
10
N
3
0.456
48
B
3
C
10
N
3
0.686
49
B
3
C
10
N
3
0.499
50
B
3
C
10
N
3
0.479
51
B
3
C
10
N
3
0.413
52
B
3
C
10
N
3
0.355
53
B
3
C
10
N
3
0.479
54
B
3
C
10
N
3
0.457
55
B
4
C
8
N
4
0.835
56
B
4
C
8
N
4
0.487
57
B
4
C
8
N
4
0.333
58
B
4
C
8
N
4
0.360
59
B
4
C
8
N
4
0.502
60
B
4
C
8
N
4
0.540
61
B
4
C
8
N
4
0.665
62
B
4
C
8
N
4
0.402
63
B
4
C
8
N
4
0.460
64
B
4
C
8
N
4
0.432
65
B
4
C
8
N
4
0.533
66
B
4
C
8
N
4
0.518
67
B
4
C
8
N
4
0.398
68
B
4
C
8
N
4
0.476
69
B
4
C
8
N
4
0.361
70
B
4
C
8
N
4
0.553
71
B
4
C
8
N
4
0.819
72
B
4
C
8
N
4
0.649
73
B
4
C
8
N
4
0.364
74
B
4
C
8
N
4
0.477
75
B
4
C
8
N
4
0.691
76
B
4
C
8
N
4
0.456
77
B
4
C
8
N
4
0.484
78
B
4
C
8
N
4
0.569
79
B
4
C
8
N
4
0.511
80
B
4
C
8
N
4
0.692
81
B
4
C
8
N
4
0.397
82
B
4
C
8
N
4
0.564
83
B
4
C
8
N
4
0.578
84
B
4
C
8
N
4
0.676
85
B
4
C
8
N
4
0.437
86
B
4
C
8
N
4
0.183
87
B
4
C
8
N
4
0.570
88
B
4
C
8
N
4
1.083
89
B
4
C
8
N
4
0.334
90
B
4
C
8
N
4
0.429
91
B
4
C
8
N
4
0.478
92
B
4
C
8
N
4
0.505
93
B
4
C
8
N
4
0.457
94
B
4
C
8
N
4
0.485
95
B
4
C
8
N
4
0.311
96
B
5
C
6
N
5
0.686
97
B
5
C
6
N
5
0.407
98
B
5
C
6
N
5
0.437
99
B
5
C
6
N
5
0.351
100
B
5
C
6
N
5
0.591
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