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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 451-475 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Charge
✕
distance
✕
Energy
✕
ads_E
✕
Cu
72
H
0.000
0.450
-255.415
-2.204
Cu
72
He
0.000
3.443
-252.134
-0.042
Cu
72
Li
0.000
1.446
-254.815
-2.422
BeCu
72
0.000
0.756
-255.427
-3.294
Cu
72
B
0.000
0.457
-257.801
-5.359
Cu
72
C
0.000
0.360
-259.212
-5.870
Cu
72
N
0.000
0.400
-259.365
-4.147
Cu
72
O
0.000
0.561
-258.600
-4.973
Cu
72
F
0.000
0.997
-256.596
-4.078
Cu
72
Ne
0.000
3.322
-252.153
-0.046
Cu
72
Na
0.000
1.908
-254.282
-1.964
Cu
72
Mg
0.000
1.395
-254.080
-1.982
AlCu
72
0.000
1.086
-256.161
-3.772
Cu
72
Si
0.000
0.917
-257.851
-4.927
Cu
72
P
0.000
0.924
-258.569
-4.587
Cu
72
S
0.000
1.028
-257.977
-4.939
Cu
72
Cl
0.000
1.470
-255.701
-3.364
Cu
72
Ar
0.000
3.492
-252.160
-0.041
Cu
72
H
0.000
1.065
-255.660
-2.449
Cu
72
He
0.000
3.762
-252.135
-0.043
Cu
72
Li
0.000
2.042
-254.271
-1.878
BeCu
72
0.000
1.552
-253.940
-1.807
Cu
72
B
0.000
0.820
-256.075
-3.632
Cu
72
C
0.000
-1.144
-259.005
-5.663
Cu
72
N
0.000
1.014
-258.378
-3.160
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