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MATLAB-code
ASE database
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Au_rate
E
Si_rate
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
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 2151-8 out of 8
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E
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum force
✕
Si_rate
✕
Maximum stress
✕
Charge
✕
Au_rate
✕
Au
10
Si
4
0.007
0.286
0.001
0.000
0.714
Au
10
Si
4
0.009
0.286
0.001
0.000
0.714
Au
10
Si
4
0.006
0.286
0.001
0.000
0.714
Au
10
Si
4
0.007
0.286
0.000
0.000
0.714
Au
10
Si
4
0.007
0.286
0.001
0.000
0.714
Au
10
Si
4
0.003
0.286
0.000
0.000
0.714
Au
10
Si
4
0.006
0.286
0.001
0.000
0.714
Au
10
Si
4
0.005
0.286
0.000
0.000
0.714
Au
10
Si
4
0.005
0.286
0.001
0.000
0.714
Au
10
Si
4
0.007
0.286
0.000
0.000
0.714
Au
10
Si
4
0.006
0.286
0.001
0.000
0.714
Au
10
Si
4
0.009
0.286
0.001
0.000
0.714
Au
10
Si
4
0.009
0.286
0.000
0.000
0.714
Au
10
Si
4
0.006
0.286
0.000
0.000
0.714
Au
20
Si
8
0.007
0.286
0.001
0.000
0.714
Au
20
Si
8
0.008
0.286
0.001
0.000
0.714
Au
20
Si
8
0.005
0.286
0.000
0.000
0.714
Au
20
Si
8
0.007
0.286
0.000
0.000
0.714
Au
20
Si
8
0.010
0.286
0.000
0.000
0.714
Au
20
Si
8
0.005
0.286
0.000
0.000
0.714
Au
20
Si
8
0.004
0.286
0.001
0.000
0.714
Au
20
Si
8
0.008
0.286
0.000
0.000
0.714
Au
20
Si
8
0.009
0.286
0.000
0.000
0.714
Au
20
Si
8
0.007
0.286
0.000
0.000
0.714
Au
20
Si
8
0.006
0.286
0.000
0.000
0.714
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