Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 176-200 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Maximum force
✕
176
Au
45
Si
-0.472
0.010
177
Au
45
P
-0.038
0.008
178
Au
45
S
0.251
0.010
179
Au
45
Cl
0.557
0.009
180
Au
45
Ar
-0.084
0.008
181
Au
45
H
0.000
0.009
182
Au
45
He
-0.020
0.010
183
Au
45
Li
-4.589
0.009
184
Au
45
Be
-1.616
0.008
185
Au
45
B
-0.077
0.003
186
Au
45
C
0.556
0.008
187
Au
45
N
1.369
0.007
188
Au
45
O
2.145
0.010
189
Au
45
F
2.358
0.007
190
Au
45
Ne
-0.014
0.007
191
Au
45
Na
-5.688
0.006
192
Au
45
Mg
-3.278
0.008
193
AlAu
45
-1.925
0.007
194
Au
45
Si
-1.123
0.010
195
Au
45
P
-0.007
0.007
196
Au
45
S
1.375
0.008
197
Au
45
Cl
1.942
0.008
198
Au
45
Ar
-0.093
0.009
199
Ag
54
H
-0.074
0.007
200
Ag
54
He
-0.020
0.010
«
1
2
3
4
5
6
7
8
9
10
11
12
...
21
22
23
24
»