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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 526-550 out of 594
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Dipole_val
ads_site
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)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
atom_E
✕
Age
✕
ads_E
✕
PBC
✕
526
BeCu
54
-0.039
15M
-2.619
TTT
527
Cu
54
B
-0.349
15M
-4.490
TTT
528
Cu
54
C
-1.250
15M
-5.211
TTT
529
Cu
54
N
-3.120
15M
-3.932
TTT
530
Cu
54
O
-1.530
15M
-5.095
TTT
531
Cu
54
F
-0.424
15M
-4.237
TTT
532
Cu
54
Ne
-0.013
15M
-0.008
TTT
533
Cu
54
Na
-0.225
15M
-1.954
TTT
534
Cu
54
Mg
-0.004
15M
-1.709
TTT
535
AlCu
54
-0.295
15M
-3.201
TTT
536
Cu
54
Si
-0.830
15M
-4.137
TTT
537
Cu
54
P
-1.890
15M
-3.854
TTT
538
Cu
54
S
-0.945
15M
-4.558
TTT
539
Cu
54
Cl
-0.243
15M
-3.399
TTT
540
Cu
54
Ar
-0.025
15M
-0.007
TTT
541
Cu
54
H
-1.117
15M
-2.558
TTT
542
Cu
54
He
0.002
15M
-0.003
TTT
543
Cu
54
Li
-0.299
15M
-2.332
TTT
544
BeCu
54
-0.039
15M
-2.613
TTT
545
Cu
54
B
-0.349
15M
-4.474
TTT
546
Cu
54
C
-1.248
15M
-5.168
TTT
547
Cu
54
N
-3.124
15M
-3.847
TTT
548
Cu
54
O
-1.533
15M
-5.003
TTT
549
Cu
54
F
-0.424
15M
-4.205
TTT
550
Cu
54
Ne
-0.013
15M
-0.008
TTT
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