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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 1-25 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)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
↓
Volume
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
PBC
✕
46
C
60
H
18
861.805
1.892
738.804
109.571
TTT
123
C
60
H
18
1724.406
0.094
738.804
3.149
TTT
253
C
60
H
18
1891.430
0.105
738.804
4.266
TTT
120
C
60
H
18
1975.953
0.062
738.804
3.780
TTT
39
C
60
H
18
1997.865
0.966
738.804
262.047
TTT
11
C
60
H
18
3208.464
0.001
738.804
0.295
TTT
10
C
60
H
18
3306.728
0.001
738.804
0.692
TTT
124
C
60
H
18
3308.768
0.000
738.804
0.632
TTT
6
C
60
H
18
3491.818
0.001
738.804
0.842
TTT
151
C
60
H
18
3516.022
0.010
738.804
1.465
TTT
112
C
60
H
18
3565.022
0.000
738.804
0.508
TTT
224
C
60
H
18
3584.184
0.001
738.804
0.884
TTT
130
C
60
H
18
3589.963
0.002
738.804
0.728
TTT
222
C
60
H
18
3601.157
0.006
738.804
1.136
TTT
245
C
60
H
18
3610.894
0.001
738.804
0.564
TTT
30
C
60
H
18
3652.722
0.004
738.804
0.929
TTT
129
C
60
H
18
3693.199
0.002
738.804
0.836
TTT
192
C
60
H
18
3696.282
0.001
738.804
0.717
TTT
201
C
60
H
18
3699.495
0.009
738.804
1.455
TTT
155
C
60
H
18
3767.716
0.001
738.804
0.400
TTT
119
C
60
H
18
3772.347
0.006
738.804
1.458
TTT
186
C
60
H
18
3800.311
0.006
738.804
0.970
TTT
181
C
60
H
18
3813.034
0.002
738.804
1.068
TTT
100
C
60
H
18
3833.608
0.001
738.804
0.876
TTT
104
C
60
H
18
3861.119
0.001
738.804
0.563
TTT
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