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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 51-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
Formula
✕
Mass
✕
Calculator
✕
distance
✕
Energy
✕
Au
54
P
10667.168
vasp
2.068
-168.614
Au
54
S
10668.255
vasp
2.223
-168.287
Au
54
Cl
10671.645
vasp
2.348
-167.708
Au
54
Ar
10676.143
vasp
3.732
-165.092
Au
72
H
14182.601
vasp
0.550
-221.327
Au
72
He
14185.596
vasp
3.257
-218.530
Au
72
Li
14188.533
vasp
1.239
-221.779
Au
72
Be
14190.605
vasp
0.506
-222.351
Au
72
B
14192.403
vasp
0.212
-223.965
Au
72
C
14193.604
vasp
0.153
-224.158
Au
72
N
14195.600
vasp
0.283
-223.660
Au
72
O
14197.592
vasp
0.490
-223.013
Au
72
F
14200.591
vasp
1.058
-221.958
Au
72
Ne
14201.773
vasp
3.091
-218.548
Au
72
Na
14204.583
vasp
1.723
-221.255
Au
72
Mg
14205.898
vasp
1.112
-221.237
AlAu
72
14208.575
vasp
0.784
-223.165
Au
72
Si
14209.678
vasp
0.676
-224.334
Au
72
P
14212.567
vasp
0.689
-224.246
Au
72
S
14213.653
vasp
0.863
-222.981
Au
72
Cl
14217.043
vasp
1.609
-221.174
Au
72
Ar
14221.541
vasp
3.253
-218.555
Au
72
H
14182.601
vasp
0.625
-221.601
Au
72
He
14185.596
vasp
3.259
-218.530
Au
72
Li
14188.533
vasp
1.284
-221.672
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