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
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Charge
✕
Maximum stress
✕
distance
✕
Dipole_val
✕
51
Au
54
P
-1.888
0.000
0.011
2.068
0.133
52
Au
54
S
-0.945
0.000
0.011
2.223
1.591
53
Au
54
Cl
-0.243
0.000
0.010
2.348
2.287
54
Au
54
Ar
-0.025
0.000
0.011
3.732
-0.102
55
Au
72
H
-1.117
0.000
0.013
0.550
-0.181
56
Au
72
He
0.002
0.000
0.013
3.257
-0.016
57
Au
72
Li
-0.299
0.000
0.014
1.239
-1.996
58
Au
72
Be
-0.039
0.000
0.014
0.506
-0.158
59
Au
72
B
-0.349
0.000
0.014
0.212
0.170
60
Au
72
C
-1.248
0.000
0.013
0.153
0.284
61
Au
72
N
-3.124
0.000
0.013
0.283
0.438
62
Au
72
O
-1.533
0.000
0.013
0.490
0.578
63
Au
72
F
-0.424
0.000
0.013
1.058
1.101
64
Au
72
Ne
-0.013
0.000
0.013
3.091
-0.007
65
Au
72
Na
-0.225
0.000
0.014
1.723
-3.683
66
Au
72
Mg
-0.004
0.000
0.014
1.112
-1.984
67
AlAu
72
-0.295
0.000
0.013
0.784
-0.572
68
Au
72
Si
-0.830
0.000
0.013
0.676
-0.022
69
Au
72
P
-1.888
0.000
0.013
0.689
0.189
70
Au
72
S
-0.945
0.000
0.013
0.863
0.303
71
Au
72
Cl
-0.243
0.000
0.013
1.609
1.191
72
Au
72
Ar
-0.025
0.000
0.013
3.253
-0.072
73
Au
72
H
-1.117
0.000
0.013
0.625
-0.028
74
Au
72
He
0.002
0.000
0.013
3.259
-0.021
75
Au
72
Li
-0.299
0.000
0.014
1.284
-2.222
«
1
2
3
4
5
6
7
...
21
22
23
24
»