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 126-150 out of 594
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
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
✕
Mass
✕
Calculator
✕
126
Au
72
Ar
14221.541
vasp
127
Au
45
H
8864.504
vasp
128
Au
45
He
8867.498
vasp
129
Au
45
Li
8870.436
vasp
130
Au
45
Be
8872.508
vasp
131
Au
45
B
8874.306
vasp
132
Au
45
C
8875.507
vasp
133
Au
45
N
8877.503
vasp
134
Au
45
O
8879.495
vasp
135
Au
45
F
8882.494
vasp
136
Au
45
Ne
8883.675
vasp
137
Au
45
Na
8886.485
vasp
138
Au
45
Mg
8887.801
vasp
139
AlAu
45
8890.477
vasp
140
Au
45
Si
8891.581
vasp
141
Au
45
P
8894.469
vasp
142
Au
45
S
8895.556
vasp
143
Au
45
Cl
8898.946
vasp
144
Au
45
Ar
8903.444
vasp
145
Au
45
H
8864.504
vasp
146
Au
45
He
8867.498
vasp
147
Au
45
Li
8870.436
vasp
148
Au
45
Be
8872.508
vasp
149
Au
45
B
8874.306
vasp
150
Au
45
C
8875.507
vasp
«
1
2
3
4
5
6
7
8
9
10
...
21
22
23
24
»