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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 426-450 out of 594
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
↓
ID
✕
Formula
✕
Mass
✕
ads_site
✕
Number of atoms
✕
ads_E
✕
PBC
✕
Maximum force
✕
426
Cu
54
Mg
3455.789
0t
55
-1.176
TTT
0.007
427
AlCu
54
3458.466
0t
55
-2.620
TTT
0.005
428
Cu
54
Si
3459.569
0t
55
-3.227
TTT
0.009
429
Cu
54
P
3462.458
0t
55
-2.572
TTT
0.009
430
Cu
54
S
3463.544
0t
55
-3.243
TTT
0.012
431
Cu
54
Cl
3466.934
0t
55
-3.050
TTT
0.017
432
Cu
54
Ar
3471.432
0t
55
0.020
TTT
0.009
433
Cu
54
H
3432.492
2b
55
-2.300
TTT
0.008
434
Cu
54
He
3435.487
2b
55
0.026
TTT
0.009
435
Cu
54
Li
3438.424
2b
55
-2.057
TTT
0.003
436
BeCu
54
3440.496
2b
55
-2.058
TTT
0.007
437
Cu
54
B
3442.294
2b
55
-3.771
TTT
0.010
438
Cu
54
C
3443.495
2b
55
-4.389
TTT
0.003
439
Cu
54
N
3445.491
2b
55
-3.143
TTT
0.009
440
Cu
54
O
3447.483
2b
55
-4.558
TTT
0.008
441
Cu
54
F
3450.482
2b
55
-4.292
TTT
0.007
442
Cu
54
Ne
3451.664
2b
55
0.022
TTT
0.010
443
Cu
54
Na
3454.474
2b
55
-1.697
TTT
0.008
444
Cu
54
Mg
3455.789
2b
55
-1.365
TTT
0.009
445
AlCu
54
3458.466
2b
55
-2.893
TTT
0.009
446
Cu
54
Si
3459.569
2b
55
-3.756
TTT
0.008
447
Cu
54
P
3462.458
2b
55
-3.368
TTT
0.009
448
Cu
54
S
3463.544
2b
55
-4.102
TTT
0.006
449
Cu
54
Cl
3466.934
2b
55
-3.397
TTT
0.015
450
Cu
54
Ar
3471.432
2b
55
0.021
TTT
0.008
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