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 76-100 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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
atom_E
✕
76
Au
72
Be
-222.247
73
-0.039
77
Au
72
B
-224.037
73
-0.349
78
Au
72
C
-224.356
73
-1.248
79
Au
72
N
-223.581
73
-3.124
80
Au
72
O
-223.229
73
-1.533
81
Au
72
F
-222.245
73
-0.424
82
Au
72
Ne
-218.548
73
-0.013
83
Au
72
Na
-221.145
73
-0.225
84
Au
72
Mg
-220.986
73
-0.004
85
AlAu
72
-222.861
73
-0.295
86
Au
72
Si
-223.955
73
-0.830
87
Au
72
P
-223.843
73
-1.888
88
Au
72
S
-222.907
73
-0.945
89
Au
72
Cl
-221.497
73
-0.243
90
Au
72
Ar
-218.552
73
-0.025
91
Au
72
H
-221.957
73
-1.117
92
Au
72
He
-218.530
73
0.002
93
Au
72
Li
-221.258
73
-0.299
94
Au
72
Be
-221.998
73
-0.039
95
Au
72
B
-224.163
73
-0.349
96
Au
72
C
-224.114
73
-1.248
97
Au
72
N
-223.914
73
-3.124
98
Au
72
O
-223.523
73
-1.533
99
Au
72
F
-222.402
73
-0.424
100
Au
72
Ne
-218.547
73
-0.013
«
1
2
3
4
5
6
7
8
...
21
22
23
24
»