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 101-125 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
str_E
✕
Charge
✕
101
Au
72
Na
-2.072
-220.823
0.000
102
Au
72
Mg
-1.742
-220.273
0.000
103
AlAu
72
-3.248
-222.069
0.000
104
Au
72
Si
-3.917
-223.274
0.000
105
Au
72
P
-3.043
-223.458
0.000
106
Au
72
S
-3.556
-223.028
0.000
107
Au
72
Cl
-2.909
-221.679
0.000
108
Au
72
Ar
0.002
-218.551
0.000
109
Au
72
H
-2.132
-221.776
0.000
110
Au
72
He
-0.005
-218.530
0.000
111
Au
72
Li
-2.185
-221.011
0.000
112
Au
72
Be
-1.673
-220.240
0.000
113
Au
72
B
-3.045
-221.920
0.000
114
Au
72
C
-2.830
-222.605
0.000
115
Au
72
N
-0.972
-222.623
0.000
116
Au
72
O
-2.543
-222.603
0.000
117
Au
72
F
-3.298
-222.249
0.000
118
Au
72
Ne
-0.007
-218.546
0.000
119
Au
72
Na
-1.897
-220.649
0.000
120
Au
72
Mg
-1.261
-219.792
0.000
121
AlAu
72
-2.655
-221.476
0.000
122
Au
72
Si
-2.818
-222.175
0.000
123
Au
72
P
-1.704
-222.119
0.000
124
Au
72
S
-2.475
-221.946
0.000
125
Au
72
Cl
-2.669
-221.439
0.000
«
1
2
3
4
5
6
7
8
9
...
21
22
23
24
»