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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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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Number of atoms
✕
distance
✕
Maximum stress
✕
atom_E
✕
Dipole_val
✕
Username
✕
476
Cu
72
O
0.000
73
1.186
0.008
-1.533
1.890
hecc
477
Cu
72
F
0.000
73
1.458
0.009
-0.424
1.591
hecc
478
Cu
72
Ne
0.000
73
3.512
0.009
-0.013
-0.016
hecc
479
Cu
72
Na
0.000
73
2.401
0.009
-0.225
-5.565
hecc
480
Cu
72
Mg
0.000
73
2.123
0.009
-0.004
-2.698
hecc
481
AlCu
72
0.000
73
1.951
0.009
-0.295
-0.852
hecc
482
Cu
72
Si
0.000
73
1.698
0.008
-0.830
0.401
hecc
483
Cu
72
P
0.000
73
1.627
0.008
-1.888
1.385
hecc
484
Cu
72
S
0.000
73
1.661
0.008
-0.945
1.900
hecc
485
Cu
72
Cl
0.000
73
1.846
0.008
-0.243
1.457
hecc
486
Cu
72
Ar
0.000
73
3.514
0.010
-0.025
-0.147
hecc
487
Cu
72
H
0.000
73
0.191
0.009
-1.117
-0.111
hecc
488
Cu
72
He
0.000
73
3.595
0.009
0.002
-0.015
hecc
489
Cu
72
Li
0.000
73
1.442
0.009
-0.299
-2.438
hecc
490
BeCu
72
0.000
73
0.695
0.009
-0.039
-0.095
hecc
491
Cu
72
B
0.000
73
0.325
0.008
-0.349
0.372
hecc
492
Cu
72
C
0.000
73
0.191
0.008
-1.248
0.376
hecc
493
Cu
72
N
0.000
73
0.231
0.008
-3.124
0.377
hecc
494
Cu
72
O
0.000
73
0.415
0.008
-1.533
0.408
hecc
495
Cu
72
F
0.000
73
1.175
0.008
-0.424
1.134
hecc
496
Cu
72
Ne
0.000
73
3.329
0.009
-0.013
-0.006
hecc
497
Cu
72
Na
0.000
73
1.923
0.009
-0.225
-4.075
hecc
498
Cu
72
Mg
0.000
73
1.356
0.009
-0.004
-1.810
hecc
499
AlCu
72
0.000
73
1.032
0.009
-0.295
-0.206
hecc
500
Cu
72
Si
0.000
73
0.849
0.009
-0.830
0.444
hecc
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