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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
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Number of atoms
✕
atom_E
✕
ads_E
✕
str_E
✕
51
Au
54
P
0t
55
-1.888
-1.663
-168.614
52
Au
54
S
0t
55
-0.945
-2.279
-168.287
53
Au
54
Cl
0t
55
-0.243
-2.402
-167.708
54
Au
54
Ar
0t
55
-0.025
-0.003
-165.092
55
Au
72
H
2f
73
-1.117
-1.683
-221.327
56
Au
72
He
2f
73
0.002
-0.005
-218.530
57
Au
72
Li
2f
73
-0.299
-2.954
-221.779
58
Au
72
Be
2f
73
-0.039
-3.785
-222.351
59
Au
72
B
2f
73
-0.349
-5.089
-223.965
60
Au
72
C
2f
73
-1.248
-4.383
-224.158
61
Au
72
N
2f
73
-3.124
-2.009
-223.660
62
Au
72
O
2f
73
-1.533
-2.954
-223.013
63
Au
72
F
2f
73
-0.424
-3.008
-221.958
64
Au
72
Ne
2f
73
-0.013
-0.008
-218.548
65
Au
72
Na
2f
73
-0.225
-2.503
-221.255
66
Au
72
Mg
2f
73
-0.004
-2.706
-221.237
67
AlAu
72
2f
73
-0.295
-4.343
-223.165
68
Au
72
Si
2f
73
-0.830
-4.977
-224.334
69
Au
72
P
2f
73
-1.888
-3.831
-224.246
70
Au
72
S
2f
73
-0.945
-3.509
-222.981
71
Au
72
Cl
2f
73
-0.243
-2.405
-221.174
72
Au
72
Ar
2f
73
-0.025
-0.002
-218.555
73
Au
72
H
3b
73
-1.117
-1.957
-221.601
74
Au
72
He
3b
73
0.002
-0.005
-218.530
75
Au
72
Li
3b
73
-0.299
-2.846
-221.672
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