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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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VASP file
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Dipole_val
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
ads_E
✕
Calculator
✕
ads_site
✕
Energy
✕
plane_index
✕
476
Cu
72
O
0.008
-4.736
vasp
3b
-258.362
110
477
Cu
72
F
0.009
-4.529
vasp
3b
-257.047
110
478
Cu
72
Ne
0.009
-0.045
vasp
3b
-252.152
110
479
Cu
72
Na
0.009
-1.591
vasp
3b
-253.910
110
480
Cu
72
Mg
0.009
-1.126
vasp
3b
-253.224
110
481
AlCu
72
0.009
-2.578
vasp
3b
-254.967
110
482
Cu
72
Si
0.008
-3.371
vasp
3b
-256.295
110
483
Cu
72
P
0.008
-3.109
vasp
3b
-257.091
110
484
Cu
72
S
0.008
-4.158
vasp
3b
-257.197
110
485
Cu
72
Cl
0.008
-3.657
vasp
3b
-255.994
110
486
Cu
72
Ar
0.010
-0.038
vasp
3b
-252.157
110
487
Cu
72
H
0.009
-2.401
vasp
1b
-255.612
110
488
Cu
72
He
0.009
-0.043
vasp
1b
-252.135
110
489
Cu
72
Li
0.009
-2.330
vasp
1b
-254.723
110
490
BeCu
72
0.009
-3.075
vasp
1b
-255.208
110
491
Cu
72
B
0.008
-5.048
vasp
1b
-257.491
110
492
Cu
72
C
0.008
-5.556
vasp
1b
-258.897
110
493
Cu
72
N
0.008
-3.937
vasp
1b
-259.155
110
494
Cu
72
O
0.008
-4.906
vasp
1b
-258.532
110
495
Cu
72
F
0.008
-4.275
vasp
1b
-256.793
110
496
Cu
72
Ne
0.009
-0.046
vasp
1b
-252.153
110
497
Cu
72
Na
0.009
-1.908
vasp
1b
-254.227
110
498
Cu
72
Mg
0.009
-1.829
vasp
1b
-253.927
110
499
AlCu
72
0.009
-3.511
vasp
1b
-255.900
110
500
Cu
72
Si
0.009
-4.557
vasp
1b
-257.481
110
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