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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 576-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Dipole_val
✕
PBC
✕
distance
✕
Maximum stress
✕
Magnetic moment
✕
576
Cu
54
Ar
-0.041
TTT
4.003
0.007
-0.000
577
Cu
54
H
0.281
TTT
1.519
0.007
-0.000
578
Cu
54
He
-0.019
TTT
3.707
0.007
0.000
579
Cu
54
Li
-3.579
TTT
2.080
0.008
-0.000
580
BeCu
54
-0.919
TTT
1.533
0.008
0.000
581
Cu
54
B
0.323
TTT
1.497
0.007
0.000
582
Cu
54
C
0.960
TTT
1.476
0.008
-0.000
583
Cu
54
N
1.474
TTT
1.581
0.007
0.005
584
Cu
54
O
1.815
TTT
1.643
0.007
0.000
585
Cu
54
F
1.950
TTT
1.854
0.006
0.000
586
Cu
54
Ne
-0.016
TTT
3.559
0.007
-0.000
587
Cu
54
Na
-4.587
TTT
2.403
0.008
0.000
588
Cu
54
Mg
-2.541
TTT
2.052
0.008
0.000
589
AlCu
54
-0.969
TTT
1.947
0.007
-0.000
590
Cu
54
Si
0.022
TTT
1.736
0.008
-0.000
591
Cu
54
P
0.571
TTT
1.610
0.008
-0.000
592
Cu
54
S
1.109
TTT
1.800
0.008
-0.000
593
Cu
54
Cl
1.499
TTT
2.184
0.006
-0.000
594
Cu
54
Ar
-0.070
TTT
3.846
0.007
-0.000
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