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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 1-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
1
C
60
H
24
7652.244
744.852
0.000
0.074
2
C
60
H
24
5086.352
744.852
0.000
0.411
3
C
60
H
24
5099.068
744.852
0.000
0.940
4
C
60
H
24
4496.830
744.852
0.001
0.807
5
C
60
H
24
7807.719
744.852
0.000
0.273
6
C
60
H
24
4132.325
744.852
0.004
0.991
7
C
60
H
24
6310.179
744.852
0.000
0.497
8
C
60
H
24
1365.100
744.852
0.304
10.605
9
C
60
H
24
7815.418
744.852
0.000
0.029
10
C
60
H
24
5994.587
744.852
0.000
0.805
11
C
60
H
24
8000.000
744.852
0.000
0.009
12
C
60
H
24
7380.108
744.852
0.000
0.099
13
C
60
H
24
4421.837
744.852
0.001
0.787
14
C
60
H
24
5343.978
744.852
0.003
0.581
15
C
60
H
24
5115.069
744.852
0.001
0.420
16
C
60
H
24
1456.903
744.852
0.266
14.369
17
C
60
H
24
6363.060
744.852
0.001
0.564
18
C
60
H
24
8000.000
744.852
0.000
0.009
19
C
60
H
24
1435.733
744.852
0.279
10.655
20
C
60
H
24
4242.784
744.852
0.000
0.552
21
C
60
H
24
4819.303
744.852
0.000
0.764
22
C
60
H
24
7132.046
744.852
0.000
0.290
23
C
60
H
24
4067.095
744.852
0.002
0.473
24
C
60
H
24
7466.286
744.852
0.000
0.268
25
C
60
H
24
6167.320
744.852
0.001
0.669
26
C
60
H
24
4647.561
744.852
0.006
1.485
27
C
60
H
24
3336.302
744.852
0.007
1.470
28
C
60
H
24
8000.000
744.852
0.000
0.009
29
C
60
H
24
8000.000
744.852
0.000
0.006
30
C
60
H
24
662.867
744.852
1.215
38.633
31
C
60
H
24
4965.938
744.852
0.001
0.575
32
C
60
H
24
5231.929
744.852
0.001
0.892
33
C
60
H
24
8000.000
744.852
0.000
0.010
34
C
60
H
24
4371.168
744.852
0.001
0.560
35
C
60
H
24
4247.095
744.852
0.001
0.978
36
C
60
H
24
1655.683
744.852
0.238
14.719
37
C
60
H
24
6986.559
744.852
0.000
0.234
38
C
60
H
24
7770.714
744.852
0.000
0.170
39
C
60
H
24
4210.023
744.852
0.001
0.365
40
C
60
H
24
8000.000
744.852
0.000
0.008
41
C
60
H
24
4162.465
744.852
0.001
0.342
42
C
60
H
24
3745.303
744.852
0.000
1.033
43
C
60
H
24
3592.390
744.852
0.001
0.429
44
C
60
H
24
4118.665
744.852
0.001
0.554
45
C
60
H
24
3946.720
744.852
0.000
0.830
46
C
60
H
24
4850.009
744.852
0.002
1.270
47
C
60
H
24
6482.213
744.852
0.000
1.014
48
C
60
H
24
3975.722
744.852
0.001
0.726
49
C
60
H
24
4696.382
744.852
0.001
1.096
50
C
60
H
24
372.574
744.852
5.292
952.982
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