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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 126-150 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
126
Au
72
Ar
-218.527
127
Au
45
H
-138.685
128
Au
45
He
-138.685
129
Au
45
Li
-138.685
130
Au
45
Be
-138.685
131
Au
45
B
-138.685
132
Au
45
C
-138.685
133
Au
45
N
-138.685
134
Au
45
O
-138.685
135
Au
45
F
-138.685
136
Au
45
Ne
-138.685
137
Au
45
Na
-138.685
138
Au
45
Mg
-138.685
139
AlAu
45
-138.685
140
Au
45
Si
-138.685
141
Au
45
P
-138.685
142
Au
45
S
-138.685
143
Au
45
Cl
-138.685
144
Au
45
Ar
-138.685
145
Au
45
H
-138.685
146
Au
45
He
-138.685
147
Au
45
Li
-138.685
148
Au
45
Be
-138.685
149
Au
45
B
-138.685
150
Au
45
C
-138.685
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