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 101-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Number of atoms
✕
str_E
✕
Maximum force
✕
101
Au
72
Na
73
-220.823
0.009
102
Au
72
Mg
73
-220.273
0.008
103
AlAu
72
73
-222.069
0.007
104
Au
72
Si
73
-223.274
0.006
105
Au
72
P
73
-223.458
0.009
106
Au
72
S
73
-223.028
0.007
107
Au
72
Cl
73
-221.679
0.009
108
Au
72
Ar
73
-218.551
0.007
109
Au
72
H
73
-221.776
0.006
110
Au
72
He
73
-218.530
0.008
111
Au
72
Li
73
-221.011
0.008
112
Au
72
Be
73
-220.240
0.006
113
Au
72
B
73
-221.920
0.005
114
Au
72
C
73
-222.605
0.006
115
Au
72
N
73
-222.623
0.008
116
Au
72
O
73
-222.603
0.008
117
Au
72
F
73
-222.249
0.007
118
Au
72
Ne
73
-218.546
0.009
119
Au
72
Na
73
-220.649
0.009
120
Au
72
Mg
73
-219.792
0.009
121
AlAu
72
73
-221.476
0.010
122
Au
72
Si
73
-222.175
0.006
123
Au
72
P
73
-222.119
0.034
124
Au
72
S
73
-221.946
0.010
125
Au
72
Cl
73
-221.439
0.006
«
1
»