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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 476-500 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
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
✕
Calculator
✕
Mass
✕
PBC
✕
476
Cu
72
O
vasp
4591.311
TTT
477
Cu
72
F
vasp
4594.310
TTT
478
Cu
72
Ne
vasp
4595.492
TTT
479
Cu
72
Na
vasp
4598.302
TTT
480
Cu
72
Mg
vasp
4599.617
TTT
481
AlCu
72
vasp
4602.294
TTT
482
Cu
72
Si
vasp
4603.397
TTT
483
Cu
72
P
vasp
4606.286
TTT
484
Cu
72
S
vasp
4607.372
TTT
485
Cu
72
Cl
vasp
4610.762
TTT
486
Cu
72
Ar
vasp
4615.260
TTT
487
Cu
72
H
vasp
4576.320
TTT
488
Cu
72
He
vasp
4579.315
TTT
489
Cu
72
Li
vasp
4582.252
TTT
490
BeCu
72
vasp
4584.324
TTT
491
Cu
72
B
vasp
4586.122
TTT
492
Cu
72
C
vasp
4587.323
TTT
493
Cu
72
N
vasp
4589.319
TTT
494
Cu
72
O
vasp
4591.311
TTT
495
Cu
72
F
vasp
4594.310
TTT
496
Cu
72
Ne
vasp
4595.492
TTT
497
Cu
72
Na
vasp
4598.302
TTT
498
Cu
72
Mg
vasp
4599.617
TTT
499
AlCu
72
vasp
4602.294
TTT
500
Cu
72
Si
vasp
4603.397
TTT
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