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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
atom_E
✕
Mass
✕
Username
✕
501
Cu
72
P
15M
-1.888
4606.286
hecc
502
Cu
72
S
15M
-0.945
4607.372
hecc
503
Cu
72
Cl
15M
-0.243
4610.762
hecc
504
Cu
72
Ar
15M
-0.025
4615.260
hecc
505
Cu
72
H
15M
-1.117
4576.320
hecc
506
Cu
72
He
15M
0.002
4579.315
hecc
507
Cu
72
Li
15M
-0.299
4582.252
hecc
508
BeCu
72
15M
-0.039
4584.324
hecc
509
Cu
72
B
15M
-0.349
4586.122
hecc
510
Cu
72
C
15M
-1.248
4587.323
hecc
511
Cu
72
N
15M
-3.124
4589.319
hecc
512
Cu
72
O
15M
-1.533
4591.311
hecc
513
Cu
72
F
15M
-0.424
4594.310
hecc
514
Cu
72
Ne
15M
-0.013
4595.492
hecc
515
Cu
72
Na
15M
-0.225
4598.302
hecc
516
Cu
72
Mg
15M
-0.004
4599.617
hecc
517
AlCu
72
15M
-0.295
4602.294
hecc
518
Cu
72
Si
15M
-0.830
4603.397
hecc
519
Cu
72
P
15M
-1.888
4606.286
hecc
520
Cu
72
S
15M
-0.945
4607.372
hecc
521
Cu
72
Cl
15M
-0.243
4610.762
hecc
522
Cu
72
Ar
15M
-0.025
4615.260
hecc
523
Cu
54
H
15M
-1.120
3432.492
hecc
524
Cu
54
He
15M
0.002
3435.487
hecc
525
Cu
54
Li
15M
-0.299
3438.424
hecc
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