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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Username
✕
Energy
✕
26
mse-gucc
-593.061
27
mse-gucc
-599.861
28
mse-gucc
-593.067
29
mse-gucc
-595.788
30
mse-gucc
-596.856
31
mse-gucc
-599.917
32
mse-gucc
-600.810
33
mse-gucc
-595.218
34
mse-gucc
-595.215
35
mse-gucc
-596.684
36
mse-gucc
-597.017
37
mse-gucc
-596.466
38
mse-gucc
-593.190
39
mse-gucc
325.625
40
mse-gucc
-593.937
41
mse-gucc
-594.638
42
mse-gucc
-594.826
43
mse-gucc
-597.430
44
mse-gucc
-597.898
45
mse-gucc
-598.737
46
mse-gucc
-107.098
47
mse-gucc
-596.914
48
mse-gucc
-593.312
49
mse-gucc
-595.887
50
mse-gucc
-598.481
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