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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 476-500 out of 594
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
✕
ads_E
✕
ads_site
✕
Maximum force
✕
Mass
✕
Cu
72
O
-4.736
3b
0.009
4591.311
Cu
72
F
-4.529
3b
0.005
4594.310
Cu
72
Ne
-0.045
3b
0.009
4595.492
Cu
72
Na
-1.591
3b
0.008
4598.302
Cu
72
Mg
-1.126
3b
0.009
4599.617
AlCu
72
-2.578
3b
0.007
4602.294
Cu
72
Si
-3.371
3b
0.009
4603.397
Cu
72
P
-3.109
3b
0.006
4606.286
Cu
72
S
-4.158
3b
0.008
4607.372
Cu
72
Cl
-3.657
3b
0.009
4610.762
Cu
72
Ar
-0.038
3b
0.007
4615.260
Cu
72
H
-2.401
1b
0.007
4576.320
Cu
72
He
-0.043
1b
0.009
4579.315
Cu
72
Li
-2.330
1b
0.009
4582.252
BeCu
72
-3.075
1b
0.007
4584.324
Cu
72
B
-5.048
1b
0.010
4586.122
Cu
72
C
-5.556
1b
0.009
4587.323
Cu
72
N
-3.937
1b
0.007
4589.319
Cu
72
O
-4.906
1b
0.009
4591.311
Cu
72
F
-4.275
1b
0.008
4594.310
Cu
72
Ne
-0.046
1b
0.009
4595.492
Cu
72
Na
-1.908
1b
0.005
4598.302
Cu
72
Mg
-1.829
1b
0.010
4599.617
AlCu
72
-3.511
1b
0.005
4602.294
Cu
72
Si
-4.557
1b
0.006
4603.397
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