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MATLAB-code
ASE database
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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
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
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 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
1
C
60
H
18
8000.000
2
C
60
H
18
7502.572
3
C
60
H
18
4843.699
4
C
60
H
18
8000.000
5
C
60
H
18
4901.317
6
C
60
H
18
3491.818
7
C
60
H
18
7583.240
8
C
60
H
18
4326.471
9
C
60
H
18
8000.000
10
C
60
H
18
3306.728
11
C
60
H
18
3208.464
12
C
60
H
18
4843.897
13
C
60
H
18
4350.536
14
C
60
H
18
4919.381
15
C
60
H
18
5597.694
16
C
60
H
18
4564.732
17
C
60
H
18
7498.766
18
C
60
H
18
8000.000
19
C
60
H
18
8000.000
20
C
60
H
18
8000.000
21
C
60
H
18
5184.820
22
C
60
H
18
8000.000
23
C
60
H
18
8000.000
24
C
60
H
18
4740.028
25
C
60
H
18
8000.000
26
C
60
H
18
7138.644
27
C
60
H
18
4702.343
28
C
60
H
18
7048.224
29
C
60
H
18
8000.000
30
C
60
H
18
3652.722
31
C
60
H
18
5326.678
32
C
60
H
18
4443.251
33
C
60
H
18
6932.989
34
C
60
H
18
4771.670
35
C
60
H
18
6294.058
36
C
60
H
18
8000.000
37
C
60
H
18
7565.245
38
C
60
H
18
8000.000
39
C
60
H
18
1997.865
40
C
60
H
18
3863.799
41
C
60
H
18
5219.566
42
C
60
H
18
4791.026
43
C
60
H
18
8000.000
44
C
60
H
18
4573.035
45
C
60
H
18
4577.814
46
C
60
H
18
861.805
47
C
60
H
18
8000.000
48
C
60
H
18
7059.802
49
C
60
H
18
8000.000
50
C
60
H
18
8000.000
51
C
60
H
18
4754.604
52
C
60
H
18
4371.561
53
C
60
H
18
8000.000
54
C
60
H
18
8000.000
55
C
60
H
18
8000.000
56
C
60
H
18
7542.702
57
C
60
H
18
5131.390
58
C
60
H
18
8000.000
59
C
60
H
18
7771.967
60
C
60
H
18
6701.678
61
C
60
H
18
7634.580
62
C
60
H
18
7667.294
63
C
60
H
18
7682.687
64
C
60
H
18
7721.960
65
C
60
H
18
7679.189
66
C
60
H
18
7821.192
67
C
60
H
18
7625.606
68
C
60
H
18
7729.419
69
C
60
H
18
7492.515
70
C
60
H
18
7771.328
71
C
60
H
18
7584.493
72
C
60
H
18
6626.567
73
C
60
H
18
7562.596
74
C
60
H
18
6506.858
75
C
60
H
18
8000.000
76
C
60
H
18
7647.030
77
C
60
H
18
8000.000
78
C
60
H
18
8000.000
79
C
60
H
18
4460.351
80
C
60
H
18
6489.651
81
C
60
H
18
7194.553
82
C
60
H
18
4737.470
83
C
60
H
18
7734.188
84
C
60
H
18
8000.000
85
C
60
H
18
8000.000
86
C
60
H
18
8000.000
87
C
60
H
18
5779.407
88
C
60
H
18
6958.384
89
C
60
H
18
5132.158
90
C
60
H
18
6187.233
91
C
60
H
18
5553.211
92
C
60
H
18
6867.605
93
C
60
H
18
8000.000
94
C
60
H
18
4925.757
95
C
60
H
18
8000.000
96
C
60
H
18
8000.000
97
C
60
H
18
7004.397
98
C
60
H
18
8000.000
99
C
60
H
18
6119.199
100
C
60
H
18
3833.608
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