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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 26-50 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
PBC
✕
Energy
✕
Volume
✕
Username
✕
26
TTT
-593.061
7138.644
mse-gucc
27
TTT
-599.861
4702.343
mse-gucc
28
TTT
-593.067
7048.224
mse-gucc
29
TTT
-595.788
8000.000
mse-gucc
30
TTT
-596.856
3652.722
mse-gucc
31
TTT
-599.917
5326.678
mse-gucc
32
TTT
-600.810
4443.251
mse-gucc
33
TTT
-595.218
6932.989
mse-gucc
34
TTT
-595.215
4771.670
mse-gucc
35
TTT
-596.684
6294.058
mse-gucc
36
TTT
-597.017
8000.000
mse-gucc
37
TTT
-596.466
7565.245
mse-gucc
38
TTT
-593.190
8000.000
mse-gucc
39
TTT
325.625
1997.865
mse-gucc
40
TTT
-593.937
3863.799
mse-gucc
41
TTT
-594.638
5219.566
mse-gucc
42
TTT
-594.826
4791.026
mse-gucc
43
TTT
-597.430
8000.000
mse-gucc
44
TTT
-597.898
4573.035
mse-gucc
45
TTT
-598.737
4577.814
mse-gucc
46
TTT
-107.098
861.805
mse-gucc
47
TTT
-596.914
8000.000
mse-gucc
48
TTT
-593.312
7059.802
mse-gucc
49
TTT
-595.887
8000.000
mse-gucc
50
TTT
-598.481
8000.000
mse-gucc
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