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 51-8 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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
slab_E
✕
Number of atoms
✕
Energy
✕
PBC
✕
51
Au
54
P
2.068
-165.064
55
-168.614
TTT
52
Au
54
S
2.223
-165.064
55
-168.287
TTT
53
Au
54
Cl
2.348
-165.064
55
-167.708
TTT
54
Au
54
Ar
3.732
-165.064
55
-165.092
TTT
55
Au
72
H
0.550
-218.527
73
-221.327
TTT
56
Au
72
He
3.257
-218.527
73
-218.530
TTT
57
Au
72
Li
1.239
-218.527
73
-221.779
TTT
58
Au
72
Be
0.506
-218.527
73
-222.351
TTT
59
Au
72
B
0.212
-218.527
73
-223.965
TTT
60
Au
72
C
0.153
-218.527
73
-224.158
TTT
61
Au
72
N
0.283
-218.527
73
-223.660
TTT
62
Au
72
O
0.490
-218.527
73
-223.013
TTT
63
Au
72
F
1.058
-218.527
73
-221.958
TTT
64
Au
72
Ne
3.091
-218.527
73
-218.548
TTT
65
Au
72
Na
1.723
-218.527
73
-221.255
TTT
66
Au
72
Mg
1.112
-218.527
73
-221.237
TTT
67
AlAu
72
0.784
-218.527
73
-223.165
TTT
68
Au
72
Si
0.676
-218.527
73
-224.334
TTT
69
Au
72
P
0.689
-218.527
73
-224.246
TTT
70
Au
72
S
0.863
-218.527
73
-222.981
TTT
71
Au
72
Cl
1.609
-218.527
73
-221.174
TTT
72
Au
72
Ar
3.253
-218.527
73
-218.555
TTT
73
Au
72
H
0.625
-218.527
73
-221.601
TTT
74
Au
72
He
3.259
-218.527
73
-218.530
TTT
75
Au
72
Li
1.284
-218.527
73
-221.672
TTT
«
1
»