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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 476-31 out of 31
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Dipole_val
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
ads_E
✕
plane_index
✕
atom_E
✕
476
Cu
72
O
73
-4.736
110
-1.533
477
Cu
72
F
73
-4.529
110
-0.424
478
Cu
72
Ne
73
-0.045
110
-0.013
479
Cu
72
Na
73
-1.591
110
-0.225
480
Cu
72
Mg
73
-1.126
110
-0.004
481
AlCu
72
73
-2.578
110
-0.295
482
Cu
72
Si
73
-3.371
110
-0.830
483
Cu
72
P
73
-3.109
110
-1.888
484
Cu
72
S
73
-4.158
110
-0.945
485
Cu
72
Cl
73
-3.657
110
-0.243
486
Cu
72
Ar
73
-0.038
110
-0.025
487
Cu
72
H
73
-2.401
110
-1.117
488
Cu
72
He
73
-0.043
110
0.002
489
Cu
72
Li
73
-2.330
110
-0.299
490
BeCu
72
73
-3.075
110
-0.039
491
Cu
72
B
73
-5.048
110
-0.349
492
Cu
72
C
73
-5.556
110
-1.248
493
Cu
72
N
73
-3.937
110
-3.124
494
Cu
72
O
73
-4.906
110
-1.533
495
Cu
72
F
73
-4.275
110
-0.424
496
Cu
72
Ne
73
-0.046
110
-0.013
497
Cu
72
Na
73
-1.908
110
-0.225
498
Cu
72
Mg
73
-1.829
110
-0.004
499
AlCu
72
73
-3.511
110
-0.295
500
Cu
72
Si
73
-4.557
110
-0.830
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