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 501-525 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
atom_E
✕
Maximum force
✕
Magnetic moment
✕
str_E
✕
Mass
✕
Age
✕
116
Au
72
O
-1.533
0.008
-0.000
-222.603
14197.592
15M
135
Au
45
F
-0.424
0.010
-0.000
-142.249
8882.494
15M
86
Au
72
Si
-0.830
0.009
-0.000
-223.955
14209.678
15M
140
Au
45
Si
-0.830
0.007
0.000
-143.667
8891.581
15M
143
Au
45
Cl
-0.243
0.006
-0.000
-141.422
8898.946
15M
98
Au
72
O
-1.533
0.010
-0.000
-223.523
14197.592
15M
112
Au
72
Be
-0.039
0.006
-0.004
-220.240
14190.605
15M
124
Au
72
S
-0.945
0.010
-0.000
-221.946
14213.653
15M
55
Au
72
H
-1.117
0.010
0.000
-221.327
14182.601
15M
109
Au
72
H
-1.117
0.006
0.000
-221.776
14182.601
15M
63
Au
72
F
-0.424
0.010
-0.000
-221.958
14200.591
15M
120
Au
72
Mg
-0.004
0.009
0.000
-219.792
14205.898
15M
71
Au
72
Cl
-0.243
0.010
0.000
-221.174
14217.043
15M
115
Au
72
N
-3.124
0.008
0.000
-222.623
14195.600
15M
85
AlAu
72
-0.295
0.006
0.000
-222.861
14208.575
15M
68
Au
72
Si
-0.830
0.007
0.000
-224.334
14209.678
15M
130
Au
45
Be
-0.039
0.007
0.000
-141.723
8872.508
15M
60
Au
72
C
-1.248
0.009
-0.000
-224.158
14193.604
15M
72
Au
72
Ar
-0.025
0.007
0.000
-218.555
14221.541
15M
126
Au
72
Ar
-0.025
0.010
-0.000
-218.555
14221.541
15M
84
Au
72
Mg
-0.004
0.005
-0.000
-220.986
14205.898
15M
148
Au
45
Be
-0.039
0.007
-0.000
-141.741
8872.508
15M
90
Au
72
Ar
-0.025
0.006
-0.000
-218.552
14221.541
15M
108
Au
72
Ar
-0.025
0.007
-0.000
-218.551
14221.541
15M
114
Au
72
C
-1.248
0.006
0.001
-222.605
14193.604
15M
«
1
2
3
4
5
...
17
18
19
20
21
22
23
24
»