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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Energy
✕
Number of atoms
✕
476
Cu
72
O
0.009
-258.362
73
477
Cu
72
F
0.005
-257.047
73
478
Cu
72
Ne
0.009
-252.152
73
479
Cu
72
Na
0.008
-253.910
73
480
Cu
72
Mg
0.009
-253.224
73
481
AlCu
72
0.007
-254.967
73
482
Cu
72
Si
0.009
-256.295
73
483
Cu
72
P
0.006
-257.091
73
484
Cu
72
S
0.008
-257.197
73
485
Cu
72
Cl
0.009
-255.994
73
486
Cu
72
Ar
0.007
-252.157
73
487
Cu
72
H
0.007
-255.612
73
488
Cu
72
He
0.009
-252.135
73
489
Cu
72
Li
0.009
-254.723
73
490
BeCu
72
0.007
-255.208
73
491
Cu
72
B
0.010
-257.491
73
492
Cu
72
C
0.009
-258.897
73
493
Cu
72
N
0.007
-259.155
73
494
Cu
72
O
0.009
-258.532
73
495
Cu
72
F
0.008
-256.793
73
496
Cu
72
Ne
0.009
-252.153
73
497
Cu
72
Na
0.005
-254.227
73
498
Cu
72
Mg
0.010
-253.927
73
499
AlCu
72
0.005
-255.900
73
500
Cu
72
Si
0.006
-257.481
73
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