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 51-75 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Number of atoms (natoms)
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
✕
ads_site
✕
atom_E
✕
Magnetic moment
✕
Energy
✕
Mass
✕
PBC
✕
51
Au
54
P
0t
-1.888
-0.002
-168.614
10667.168
TTT
52
Au
54
S
0t
-0.945
-0.000
-168.287
10668.255
TTT
53
Au
54
Cl
0t
-0.243
-0.000
-167.708
10671.645
TTT
54
Au
54
Ar
0t
-0.025
0.000
-165.092
10676.143
TTT
55
Au
72
H
2f
-1.117
0.000
-221.327
14182.601
TTT
56
Au
72
He
2f
0.002
0.000
-218.530
14185.596
TTT
57
Au
72
Li
2f
-0.299
-0.000
-221.779
14188.533
TTT
58
Au
72
Be
2f
-0.039
0.000
-222.351
14190.605
TTT
59
Au
72
B
2f
-0.349
0.000
-223.965
14192.403
TTT
60
Au
72
C
2f
-1.248
-0.000
-224.158
14193.604
TTT
61
Au
72
N
2f
-3.124
0.000
-223.660
14195.600
TTT
62
Au
72
O
2f
-1.533
-0.000
-223.013
14197.592
TTT
63
Au
72
F
2f
-0.424
-0.000
-221.958
14200.591
TTT
64
Au
72
Ne
2f
-0.013
0.000
-218.548
14201.773
TTT
65
Au
72
Na
2f
-0.225
0.000
-221.255
14204.583
TTT
66
Au
72
Mg
2f
-0.004
-0.000
-221.237
14205.898
TTT
67
AlAu
72
2f
-0.295
-0.000
-223.165
14208.575
TTT
68
Au
72
Si
2f
-0.830
0.000
-224.334
14209.678
TTT
69
Au
72
P
2f
-1.888
-0.000
-224.246
14212.567
TTT
70
Au
72
S
2f
-0.945
0.000
-222.981
14213.653
TTT
71
Au
72
Cl
2f
-0.243
0.000
-221.174
14217.043
TTT
72
Au
72
Ar
2f
-0.025
0.000
-218.555
14221.541
TTT
73
Au
72
H
3b
-1.117
0.000
-221.601
14182.601
TTT
74
Au
72
He
3b
0.002
-0.000
-218.530
14185.596
TTT
75
Au
72
Li
3b
-0.299
0.000
-221.672
14188.533
TTT
«
1
2
3
4
5
6
7
...
21
22
23
24
»