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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 451-475 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
str_E
✕
451
Cu
72
H
-0.000
-255.415
452
Cu
72
He
-0.000
-252.134
453
Cu
72
Li
-0.000
-254.815
454
BeCu
72
0.000
-255.427
455
Cu
72
B
-0.000
-257.801
456
Cu
72
C
-0.000
-259.212
457
Cu
72
N
0.000
-259.365
458
Cu
72
O
0.000
-258.600
459
Cu
72
F
0.000
-256.596
460
Cu
72
Ne
-0.000
-252.153
461
Cu
72
Na
-0.000
-254.282
462
Cu
72
Mg
-0.000
-254.080
463
AlCu
72
-0.000
-256.161
464
Cu
72
Si
-0.000
-257.851
465
Cu
72
P
-0.000
-258.569
466
Cu
72
S
0.000
-257.977
467
Cu
72
Cl
-0.000
-255.701
468
Cu
72
Ar
0.000
-252.160
469
Cu
72
H
0.000
-255.660
470
Cu
72
He
-0.000
-252.135
471
Cu
72
Li
0.000
-254.271
472
BeCu
72
0.000
-253.940
473
Cu
72
B
0.000
-256.075
474
Cu
72
C
-0.000
-259.005
475
Cu
72
N
-0.000
-258.378
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