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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Age
✕
Maximum force
✕
Maximum stress
✕
Username
✕
atom_E
✕
plane_index
✕
PBC
✕
501
15M
0.007
0.009
hecc
-1.888
110
TTT
502
15M
0.005
0.008
hecc
-0.945
110
TTT
503
15M
0.009
0.009
hecc
-0.243
110
TTT
504
15M
0.011
0.009
hecc
-0.025
110
TTT
505
15M
0.006
0.009
hecc
-1.117
110
TTT
506
15M
0.009
0.010
hecc
0.002
110
TTT
507
15M
0.004
0.010
hecc
-0.299
110
TTT
508
15M
0.013
0.009
hecc
-0.039
110
TTT
509
15M
0.008
0.010
hecc
-0.349
110
TTT
510
15M
0.010
0.010
hecc
-1.248
110
TTT
511
15M
0.009
0.010
hecc
-3.124
110
TTT
512
15M
0.007
0.009
hecc
-1.533
110
TTT
513
15M
0.010
0.009
hecc
-0.424
110
TTT
514
15M
0.007
0.010
hecc
-0.013
110
TTT
515
15M
0.009
0.010
hecc
-0.225
110
TTT
516
15M
0.006
0.009
hecc
-0.004
110
TTT
517
15M
0.010
0.010
hecc
-0.295
110
TTT
518
15M
0.013
0.010
hecc
-0.830
110
TTT
519
15M
0.008
0.010
hecc
-1.888
110
TTT
520
15M
0.009
0.009
hecc
-0.945
110
TTT
521
15M
0.006
0.009
hecc
-0.243
110
TTT
522
15M
0.008
0.010
hecc
-0.025
110
TTT
523
15M
0.005
0.007
hecc
-1.120
111
TTT
524
15M
0.010
0.007
hecc
0.002
111
TTT
525
15M
0.006
0.008
hecc
-0.299
111
TTT
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