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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 551-575 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Mass
✕
PBC
✕
Number of atoms
✕
Dipole_val
✕
551
Cu
54
Na
1730.483
3454.474
TTT
55
-4.502
552
Cu
54
Mg
1730.483
3455.789
TTT
55
-2.595
553
AlCu
54
1730.483
3458.466
TTT
55
-1.006
554
Cu
54
Si
1730.483
3459.569
TTT
55
0.043
555
Cu
54
P
1730.483
3462.458
TTT
55
0.624
556
Cu
54
S
1730.483
3463.544
TTT
55
0.764
557
Cu
54
Cl
1730.483
3466.934
TTT
55
0.388
558
Cu
54
Ar
1730.483
3471.432
TTT
55
-0.053
559
Cu
54
H
1730.483
3432.492
TTT
55
0.014
560
Cu
54
He
1730.483
3435.487
TTT
55
-0.017
561
Cu
54
Li
1730.483
3438.424
TTT
55
-3.370
562
BeCu
54
1730.483
3440.496
TTT
55
-0.736
563
Cu
54
B
1730.483
3442.294
TTT
55
0.322
564
Cu
54
C
1730.483
3443.495
TTT
55
0.460
565
Cu
54
N
1730.483
3445.491
TTT
55
0.716
566
Cu
54
O
1730.483
3447.483
TTT
55
0.781
567
Cu
54
F
1730.483
3450.482
TTT
55
0.687
568
Cu
54
Ne
1730.483
3451.664
TTT
55
-0.008
569
Cu
54
Na
1730.483
3454.474
TTT
55
-4.513
570
Cu
54
Mg
1730.483
3455.789
TTT
55
-2.577
571
AlCu
54
1730.483
3458.466
TTT
55
-0.999
572
Cu
54
Si
1730.483
3459.569
TTT
55
0.034
573
Cu
54
P
1730.483
3462.458
TTT
55
0.602
574
Cu
54
S
1730.483
3463.544
TTT
55
0.738
575
Cu
54
Cl
1730.483
3466.934
TTT
55
0.581
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