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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
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)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
Magnetic moment
✕
Energy
✕
501
Cu
72
P
0.007
hecc
0.000
-258.140
502
Cu
72
S
0.005
hecc
0.000
-257.602
503
Cu
72
Cl
0.009
hecc
0.000
-255.817
504
Cu
72
Ar
0.011
hecc
0.000
-252.163
505
Cu
72
H
0.006
hecc
-0.000
-255.116
506
Cu
72
He
0.009
hecc
0.000
-252.122
507
Cu
72
Li
0.004
hecc
-0.000
-254.178
508
BeCu
72
0.013
hecc
-0.000
-253.474
509
Cu
72
B
0.008
hecc
-0.000
-255.137
510
Cu
72
C
0.010
hecc
-0.000
-256.266
511
Cu
72
N
0.009
hecc
-0.006
-256.842
512
Cu
72
O
0.007
hecc
0.000
-257.085
513
Cu
72
F
0.010
hecc
0.000
-256.591
514
Cu
72
Ne
0.007
hecc
-0.000
-252.138
515
Cu
72
Na
0.009
hecc
-0.000
-253.859
516
Cu
72
Mg
0.006
hecc
-0.000
-253.063
517
AlCu
72
0.010
hecc
-0.000
-254.732
518
Cu
72
Si
0.013
hecc
-0.000
-255.804
519
Cu
72
P
0.008
hecc
-0.000
-256.307
520
Cu
72
S
0.009
hecc
-0.000
-256.293
521
Cu
72
Cl
0.006
hecc
-0.000
-255.574
522
Cu
72
Ar
0.008
hecc
0.000
-252.148
523
Cu
54
H
0.005
hecc
-0.000
-196.524
524
Cu
54
He
0.010
hecc
-0.000
-192.846
525
Cu
54
Li
0.006
hecc
0.000
-195.478
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