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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
distance
✕
Energy
✕
Number of atoms
✕
PBC
✕
Mass
✕
atom_E
✕
Cu
54
Ar
4.003
-192.880
55
TTT
3471.432
-0.025
Cu
54
H
1.519
-195.885
55
TTT
3432.492
-1.117
Cu
54
He
3.707
-192.846
55
TTT
3435.487
0.002
Cu
54
Li
2.080
-195.366
55
TTT
3438.424
-0.299
BeCu
54
1.533
-194.841
55
TTT
3440.496
-0.039
Cu
54
B
1.497
-196.257
55
TTT
3442.294
-0.349
Cu
54
C
1.476
-197.311
55
TTT
3443.495
-1.248
Cu
54
N
1.581
-197.708
55
TTT
3445.491
-3.124
Cu
54
O
1.643
-197.707
55
TTT
3447.483
-1.533
Cu
54
F
1.854
-197.040
55
TTT
3450.482
-0.424
Cu
54
Ne
3.559
-192.865
55
TTT
3451.664
-0.013
Cu
54
Na
2.403
-194.968
55
TTT
3454.474
-0.225
Cu
54
Mg
2.052
-194.352
55
TTT
3455.789
-0.004
AlCu
54
1.947
-195.938
55
TTT
3458.466
-0.295
Cu
54
Si
1.736
-197.142
55
TTT
3459.569
-0.830
Cu
54
P
1.610
-197.546
55
TTT
3462.458
-1.888
Cu
54
S
1.800
-197.153
55
TTT
3463.544
-0.945
Cu
54
Cl
2.184
-196.079
55
TTT
3466.934
-0.243
Cu
54
Ar
3.846
-192.878
55
TTT
3471.432
-0.025
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