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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 76-100 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
Magnetic moment
✕
PBC
✕
Energy
✕
ads_E
✕
Au
72
Be
0.000
TTT
-222.247
-3.681
Au
72
B
0.000
TTT
-224.037
-5.161
Au
72
C
0.000
TTT
-224.356
-4.581
Au
72
N
0.000
TTT
-223.581
-1.930
Au
72
O
-0.000
TTT
-223.229
-3.169
Au
72
F
0.000
TTT
-222.245
-3.294
Au
72
Ne
0.000
TTT
-218.548
-0.009
Au
72
Na
-0.000
TTT
-221.145
-2.393
Au
72
Mg
-0.000
TTT
-220.986
-2.455
AlAu
72
0.000
TTT
-222.861
-4.039
Au
72
Si
-0.000
TTT
-223.955
-4.598
Au
72
P
-0.000
TTT
-223.843
-3.429
Au
72
S
-0.000
TTT
-222.907
-3.435
Au
72
Cl
-0.000
TTT
-221.497
-2.727
Au
72
Ar
-0.000
TTT
-218.552
0.000
Au
72
H
0.000
TTT
-221.957
-2.313
Au
72
He
0.000
TTT
-218.530
-0.005
Au
72
Li
-0.000
TTT
-221.258
-2.432
Au
72
Be
-0.000
TTT
-221.998
-3.432
Au
72
B
-0.000
TTT
-224.163
-5.288
Au
72
C
-0.000
TTT
-224.114
-4.339
Au
72
N
0.000
TTT
-223.914
-2.263
Au
72
O
-0.000
TTT
-223.523
-3.463
Au
72
F
-0.000
TTT
-222.402
-3.451
Au
72
Ne
-0.000
TTT
-218.547
-0.007
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