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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 1-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
C
60
H
24
0.074
2
C
60
H
24
0.411
3
C
60
H
24
0.940
4
C
60
H
24
0.807
5
C
60
H
24
0.273
6
C
60
H
24
0.991
7
C
60
H
24
0.497
8
C
60
H
24
10.605
9
C
60
H
24
0.029
10
C
60
H
24
0.805
11
C
60
H
24
0.009
12
C
60
H
24
0.099
13
C
60
H
24
0.787
14
C
60
H
24
0.581
15
C
60
H
24
0.420
16
C
60
H
24
14.369
17
C
60
H
24
0.564
18
C
60
H
24
0.009
19
C
60
H
24
10.655
20
C
60
H
24
0.552
21
C
60
H
24
0.764
22
C
60
H
24
0.290
23
C
60
H
24
0.473
24
C
60
H
24
0.268
25
C
60
H
24
0.669
26
C
60
H
24
1.485
27
C
60
H
24
1.470
28
C
60
H
24
0.009
29
C
60
H
24
0.006
30
C
60
H
24
38.633
31
C
60
H
24
0.575
32
C
60
H
24
0.892
33
C
60
H
24
0.010
34
C
60
H
24
0.560
35
C
60
H
24
0.978
36
C
60
H
24
14.719
37
C
60
H
24
0.234
38
C
60
H
24
0.170
39
C
60
H
24
0.365
40
C
60
H
24
0.008
41
C
60
H
24
0.342
42
C
60
H
24
1.033
43
C
60
H
24
0.429
44
C
60
H
24
0.554
45
C
60
H
24
0.830
46
C
60
H
24
1.270
47
C
60
H
24
1.014
48
C
60
H
24
0.726
49
C
60
H
24
1.096
50
C
60
H
24
952.982
51
C
60
H
24
0.770
52
C
60
H
24
0.641
53
C
60
H
24
0.770
54
C
60
H
24
0.608
55
C
60
H
24
0.301
56
C
60
H
24
0.787
57
C
60
H
24
0.505
58
C
60
H
24
1.221
59
C
60
H
24
0.219
60
C
60
H
24
0.353
61
C
60
H
24
1.193
62
C
60
H
24
0.035
63
C
60
H
24
0.965
64
C
60
H
24
0.239
65
C
60
H
24
1.387
66
C
60
H
24
0.613
67
C
60
H
24
0.622
68
C
60
H
24
0.566
69
C
60
H
24
0.087
70
C
60
H
24
0.723
71
C
60
H
24
0.883
72
C
60
H
24
1.256
73
C
60
H
24
1.578
74
C
60
H
24
0.429
75
C
60
H
24
1.136
76
C
60
H
24
1.274
77
C
60
H
24
0.286
78
C
60
H
24
0.880
79
C
60
H
24
0.532
80
C
60
H
24
0.064
81
C
60
H
24
0.008
82
C
60
H
24
0.914
83
C
60
H
24
0.541
84
C
60
H
24
0.838
85
C
60
H
24
0.320
86
C
60
H
24
0.202
87
C
60
H
24
0.709
88
C
60
H
24
0.009
89
C
60
H
24
0.009
90
C
60
H
24
0.720
91
C
60
H
24
0.349
92
C
60
H
24
0.200
93
C
60
H
24
0.867
94
C
60
H
24
0.847
95
C
60
H
24
0.249
96
C
60
H
24
0.567
97
C
60
H
24
1.662
98
C
60
H
24
0.451
99
C
60
H
24
0.745
100
C
60
H
24
0.108
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