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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)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
atom_E
✕
Maximum stress
✕
Calculator
✕
Mass
✕
PBC
✕
476
Cu
72
O
-1.533
0.008
vasp
4591.311
TTT
477
Cu
72
F
-0.424
0.009
vasp
4594.310
TTT
478
Cu
72
Ne
-0.013
0.009
vasp
4595.492
TTT
479
Cu
72
Na
-0.225
0.009
vasp
4598.302
TTT
480
Cu
72
Mg
-0.004
0.009
vasp
4599.617
TTT
481
AlCu
72
-0.295
0.009
vasp
4602.294
TTT
482
Cu
72
Si
-0.830
0.008
vasp
4603.397
TTT
483
Cu
72
P
-1.888
0.008
vasp
4606.286
TTT
484
Cu
72
S
-0.945
0.008
vasp
4607.372
TTT
485
Cu
72
Cl
-0.243
0.008
vasp
4610.762
TTT
486
Cu
72
Ar
-0.025
0.010
vasp
4615.260
TTT
487
Cu
72
H
-1.117
0.009
vasp
4576.320
TTT
488
Cu
72
He
0.002
0.009
vasp
4579.315
TTT
489
Cu
72
Li
-0.299
0.009
vasp
4582.252
TTT
490
BeCu
72
-0.039
0.009
vasp
4584.324
TTT
491
Cu
72
B
-0.349
0.008
vasp
4586.122
TTT
492
Cu
72
C
-1.248
0.008
vasp
4587.323
TTT
493
Cu
72
N
-3.124
0.008
vasp
4589.319
TTT
494
Cu
72
O
-1.533
0.008
vasp
4591.311
TTT
495
Cu
72
F
-0.424
0.008
vasp
4594.310
TTT
496
Cu
72
Ne
-0.013
0.009
vasp
4595.492
TTT
497
Cu
72
Na
-0.225
0.009
vasp
4598.302
TTT
498
Cu
72
Mg
-0.004
0.009
vasp
4599.617
TTT
499
AlCu
72
-0.295
0.009
vasp
4602.294
TTT
500
Cu
72
Si
-0.830
0.009
vasp
4603.397
TTT
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