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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_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
atom_E
✕
Energy
✕
ads_E
✕
str_E
✕
501
Cu
72
P
-1.888
-258.140
-4.158
-258.140
502
Cu
72
S
-0.945
-257.602
-4.563
-257.602
503
Cu
72
Cl
-0.243
-255.817
-3.480
-255.817
504
Cu
72
Ar
-0.025
-252.163
-0.043
-252.163
505
Cu
72
H
-1.117
-255.116
-1.905
-255.116
506
Cu
72
He
0.002
-252.122
-0.029
-252.122
507
Cu
72
Li
-0.299
-254.178
-1.785
-254.178
508
BeCu
72
-0.039
-253.474
-1.340
-253.474
509
Cu
72
B
-0.349
-255.137
-2.695
-255.137
510
Cu
72
C
-1.248
-256.266
-2.924
-256.266
511
Cu
72
N
-3.124
-256.842
-1.624
-256.842
512
Cu
72
O
-1.533
-257.085
-3.458
-257.085
513
Cu
72
F
-0.424
-256.591
-4.073
-256.591
514
Cu
72
Ne
-0.013
-252.138
-0.032
-252.138
515
Cu
72
Na
-0.225
-253.859
-1.541
-253.859
516
Cu
72
Mg
-0.004
-253.063
-0.965
-253.063
517
AlCu
72
-0.295
-254.732
-2.343
-254.732
518
Cu
72
Si
-0.830
-255.804
-2.880
-255.804
519
Cu
72
P
-1.888
-256.307
-2.325
-256.307
520
Cu
72
S
-0.945
-256.293
-3.255
-256.293
521
Cu
72
Cl
-0.243
-255.574
-3.237
-255.574
522
Cu
72
Ar
-0.025
-252.148
-0.028
-252.148
523
Cu
54
H
-1.120
-196.524
-2.559
-196.524
524
Cu
54
He
0.002
-192.846
-0.002
-192.846
525
Cu
54
Li
-0.299
-195.478
-2.334
-195.478
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