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 51-31 out of 31
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
distance
✕
Age
✕
ads_site
✕
atom_E
✕
str_E
✕
PBC
✕
Au
54
P
2.068
13M
0t
-1.888
-168.614
TTT
Au
54
S
2.223
13M
0t
-0.945
-168.287
TTT
Au
54
Cl
2.348
13M
0t
-0.243
-167.708
TTT
Au
54
Ar
3.732
13M
0t
-0.025
-165.092
TTT
Au
72
H
0.550
13M
2f
-1.117
-221.327
TTT
Au
72
He
3.257
13M
2f
0.002
-218.530
TTT
Au
72
Li
1.239
13M
2f
-0.299
-221.779
TTT
Au
72
Be
0.506
13M
2f
-0.039
-222.351
TTT
Au
72
B
0.212
13M
2f
-0.349
-223.965
TTT
Au
72
C
0.153
13M
2f
-1.248
-224.158
TTT
Au
72
N
0.283
13M
2f
-3.124
-223.660
TTT
Au
72
O
0.490
13M
2f
-1.533
-223.013
TTT
Au
72
F
1.058
13M
2f
-0.424
-221.958
TTT
Au
72
Ne
3.091
13M
2f
-0.013
-218.548
TTT
Au
72
Na
1.723
13M
2f
-0.225
-221.255
TTT
Au
72
Mg
1.112
13M
2f
-0.004
-221.237
TTT
AlAu
72
0.784
13M
2f
-0.295
-223.165
TTT
Au
72
Si
0.676
13M
2f
-0.830
-224.334
TTT
Au
72
P
0.689
13M
2f
-1.888
-224.246
TTT
Au
72
S
0.863
13M
2f
-0.945
-222.981
TTT
Au
72
Cl
1.609
13M
2f
-0.243
-221.174
TTT
Au
72
Ar
3.253
13M
2f
-0.025
-218.555
TTT
Au
72
H
0.625
13M
3b
-1.117
-221.601
TTT
Au
72
He
3.259
13M
3b
0.002
-218.530
TTT
Au
72
Li
1.284
13M
3b
-0.299
-221.672
TTT
«
1
2
»