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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 101-125 out of 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_site
✕
slab_E
✕
Number of atoms
✕
PBC
✕
str_E
✕
Au
72
Na
1b
-218.527
73
TTT
-220.823
Au
72
Mg
1b
-218.527
73
TTT
-220.273
AlAu
72
1b
-218.527
73
TTT
-222.069
Au
72
Si
1b
-218.527
73
TTT
-223.274
Au
72
P
1b
-218.527
73
TTT
-223.458
Au
72
S
1b
-218.527
73
TTT
-223.028
Au
72
Cl
1b
-218.527
73
TTT
-221.679
Au
72
Ar
1b
-218.527
73
TTT
-218.551
Au
72
H
0t
-218.527
73
TTT
-221.776
Au
72
He
0t
-218.527
73
TTT
-218.530
Au
72
Li
0t
-218.527
73
TTT
-221.011
Au
72
Be
0t
-218.527
73
TTT
-220.240
Au
72
B
0t
-218.527
73
TTT
-221.920
Au
72
C
0t
-218.527
73
TTT
-222.605
Au
72
N
0t
-218.527
73
TTT
-222.623
Au
72
O
0t
-218.527
73
TTT
-222.603
Au
72
F
0t
-218.527
73
TTT
-222.249
Au
72
Ne
0t
-218.527
73
TTT
-218.546
Au
72
Na
0t
-218.527
73
TTT
-220.649
Au
72
Mg
0t
-218.527
73
TTT
-219.792
AlAu
72
0t
-218.527
73
TTT
-221.476
Au
72
Si
0t
-218.527
73
TTT
-222.175
Au
72
P
0t
-218.527
73
TTT
-222.119
Au
72
S
0t
-218.527
73
TTT
-221.946
Au
72
Cl
0t
-218.527
73
TTT
-221.439
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