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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 76-100 out of 127
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Dipole_val
ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Energy
✕
ads_site
✕
Age
✕
Au
72
Be
3649.858
-222.247
3b
15M
Au
72
B
3649.858
-224.037
3b
15M
Au
72
C
3649.858
-224.356
3b
15M
Au
72
N
3649.858
-223.581
3b
15M
Au
72
O
3649.858
-223.229
3b
15M
Au
72
F
3649.858
-222.245
3b
15M
Au
72
Ne
3649.858
-218.548
3b
15M
Au
72
Na
3649.858
-221.145
3b
15M
Au
72
Mg
3649.858
-220.986
3b
15M
AlAu
72
3649.858
-222.861
3b
15M
Au
72
Si
3649.858
-223.955
3b
15M
Au
72
P
3649.858
-223.843
3b
15M
Au
72
S
3649.858
-222.907
3b
15M
Au
72
Cl
3649.858
-221.497
3b
15M
Au
72
Ar
3649.858
-218.552
3b
15M
Au
72
H
3649.858
-221.957
1b
15M
Au
72
He
3649.858
-218.530
1b
15M
Au
72
Li
3649.858
-221.258
1b
15M
Au
72
Be
3649.858
-221.998
1b
15M
Au
72
B
3649.858
-224.163
1b
15M
Au
72
C
3649.858
-224.114
1b
15M
Au
72
N
3649.858
-223.914
1b
15M
Au
72
O
3649.858
-223.523
1b
15M
Au
72
F
3649.858
-222.402
1b
15M
Au
72
Ne
3649.858
-218.547
1b
15M
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