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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 501-8 out of 8
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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
str_E
✕
Number of atoms
✕
501
Cu
72
P
-258.140
73
502
Cu
72
S
-257.602
73
503
Cu
72
Cl
-255.817
73
504
Cu
72
Ar
-252.163
73
505
Cu
72
H
-255.116
73
506
Cu
72
He
-252.122
73
507
Cu
72
Li
-254.178
73
508
BeCu
72
-253.474
73
509
Cu
72
B
-255.137
73
510
Cu
72
C
-256.266
73
511
Cu
72
N
-256.842
73
512
Cu
72
O
-257.085
73
513
Cu
72
F
-256.591
73
514
Cu
72
Ne
-252.138
73
515
Cu
72
Na
-253.859
73
516
Cu
72
Mg
-253.063
73
517
AlCu
72
-254.732
73
518
Cu
72
Si
-255.804
73
519
Cu
72
P
-256.307
73
520
Cu
72
S
-256.293
73
521
Cu
72
Cl
-255.574
73
522
Cu
72
Ar
-252.148
73
523
Cu
54
H
-196.524
55
524
Cu
54
He
-192.846
55
525
Cu
54
Li
-195.478
55
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