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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 76-100 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Energy
✕
76
C
60
H
18
7647.030
0.043
-593.092
77
C
60
H
18
8000.000
0.009
-591.502
78
C
60
H
18
8000.000
0.008
-591.422
79
C
60
H
18
4460.351
0.767
-595.896
80
C
60
H
18
6489.651
0.416
-592.609
81
C
60
H
18
7194.553
0.184
-593.856
82
C
60
H
18
4737.470
0.780
-595.938
83
C
60
H
18
7734.188
0.033
-591.549
84
C
60
H
18
8000.000
0.010
-596.450
85
C
60
H
18
8000.000
0.009
-596.376
86
C
60
H
18
8000.000
0.010
-584.608
87
C
60
H
18
5779.407
0.593
-585.585
88
C
60
H
18
6958.384
0.173
-595.464
89
C
60
H
18
5132.158
0.842
-593.226
90
C
60
H
18
6187.233
0.884
-592.500
91
C
60
H
18
5553.211
0.848
-592.846
92
C
60
H
18
6867.605
0.308
-591.831
93
C
60
H
18
8000.000
0.007
-591.313
94
C
60
H
18
4925.757
0.467
-592.214
95
C
60
H
18
8000.000
0.007
-596.062
96
C
60
H
18
8000.000
0.009
-595.935
97
C
60
H
18
7004.397
0.344
-594.593
98
C
60
H
18
8000.000
0.008
-592.310
99
C
60
H
18
6119.199
0.622
-595.720
100
C
60
H
18
3833.608
0.876
-593.086
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