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 76-8 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
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Volume
✕
Mass
✕
76
Au
72
Be
vasp
3649.858
14190.605
77
Au
72
B
vasp
3649.858
14192.403
78
Au
72
C
vasp
3649.858
14193.604
79
Au
72
N
vasp
3649.858
14195.600
80
Au
72
O
vasp
3649.858
14197.592
81
Au
72
F
vasp
3649.858
14200.591
82
Au
72
Ne
vasp
3649.858
14201.773
83
Au
72
Na
vasp
3649.858
14204.583
84
Au
72
Mg
vasp
3649.858
14205.898
85
AlAu
72
vasp
3649.858
14208.575
86
Au
72
Si
vasp
3649.858
14209.678
87
Au
72
P
vasp
3649.858
14212.567
88
Au
72
S
vasp
3649.858
14213.653
89
Au
72
Cl
vasp
3649.858
14217.043
90
Au
72
Ar
vasp
3649.858
14221.541
91
Au
72
H
vasp
3649.858
14182.601
92
Au
72
He
vasp
3649.858
14185.596
93
Au
72
Li
vasp
3649.858
14188.533
94
Au
72
Be
vasp
3649.858
14190.605
95
Au
72
B
vasp
3649.858
14192.403
96
Au
72
C
vasp
3649.858
14193.604
97
Au
72
N
vasp
3649.858
14195.600
98
Au
72
O
vasp
3649.858
14197.592
99
Au
72
F
vasp
3649.858
14200.591
100
Au
72
Ne
vasp
3649.858
14201.773
«
1
»