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MATLAB-code
ASE database
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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
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Dipole_val
ads_E
Time since creation (age)
atom_E
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
slab_E
✕
Energy
✕
ads_site
✕
51
Au
54
P
-168.614
-165.064
-168.614
0t
52
Au
54
S
-168.287
-165.064
-168.287
0t
53
Au
54
Cl
-167.708
-165.064
-167.708
0t
54
Au
54
Ar
-165.092
-165.064
-165.092
0t
55
Au
72
H
-221.327
-218.527
-221.327
2f
56
Au
72
He
-218.530
-218.527
-218.530
2f
57
Au
72
Li
-221.779
-218.527
-221.779
2f
58
Au
72
Be
-222.351
-218.527
-222.351
2f
59
Au
72
B
-223.965
-218.527
-223.965
2f
60
Au
72
C
-224.158
-218.527
-224.158
2f
61
Au
72
N
-223.660
-218.527
-223.660
2f
62
Au
72
O
-223.013
-218.527
-223.013
2f
63
Au
72
F
-221.958
-218.527
-221.958
2f
64
Au
72
Ne
-218.548
-218.527
-218.548
2f
65
Au
72
Na
-221.255
-218.527
-221.255
2f
66
Au
72
Mg
-221.237
-218.527
-221.237
2f
67
AlAu
72
-223.165
-218.527
-223.165
2f
68
Au
72
Si
-224.334
-218.527
-224.334
2f
69
Au
72
P
-224.246
-218.527
-224.246
2f
70
Au
72
S
-222.981
-218.527
-222.981
2f
71
Au
72
Cl
-221.174
-218.527
-221.174
2f
72
Au
72
Ar
-218.555
-218.527
-218.555
2f
73
Au
72
H
-221.601
-218.527
-221.601
3b
74
Au
72
He
-218.530
-218.527
-218.530
3b
75
Au
72
Li
-221.672
-218.527
-221.672
3b
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