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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 576-594 out of 594
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Dipole_val
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)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
PBC
✕
Mass
✕
str_E
✕
576
Cu
54
Ar
4.003
TTT
3471.432
-192.880
577
Cu
54
H
1.519
TTT
3432.492
-195.885
578
Cu
54
He
3.707
TTT
3435.487
-192.846
579
Cu
54
Li
2.080
TTT
3438.424
-195.366
580
BeCu
54
1.533
TTT
3440.496
-194.841
581
Cu
54
B
1.497
TTT
3442.294
-196.257
582
Cu
54
C
1.476
TTT
3443.495
-197.311
583
Cu
54
N
1.581
TTT
3445.491
-197.708
584
Cu
54
O
1.643
TTT
3447.483
-197.707
585
Cu
54
F
1.854
TTT
3450.482
-197.040
586
Cu
54
Ne
3.559
TTT
3451.664
-192.865
587
Cu
54
Na
2.403
TTT
3454.474
-194.968
588
Cu
54
Mg
2.052
TTT
3455.789
-194.352
589
AlCu
54
1.947
TTT
3458.466
-195.938
590
Cu
54
Si
1.736
TTT
3459.569
-197.142
591
Cu
54
P
1.610
TTT
3462.458
-197.546
592
Cu
54
S
1.800
TTT
3463.544
-197.153
593
Cu
54
Cl
2.184
TTT
3466.934
-196.079
594
Cu
54
Ar
3.846
TTT
3471.432
-192.878
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