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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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ads_E
Time since creation (age)
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)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
atom_E
✕
Volume
✕
PBC
✕
ads_site
✕
476
Cu
72
O
1.890
-1.533
2163.104
TTT
3b
477
Cu
72
F
1.591
-0.424
2163.104
TTT
3b
478
Cu
72
Ne
-0.016
-0.013
2163.104
TTT
3b
479
Cu
72
Na
-5.565
-0.225
2163.104
TTT
3b
480
Cu
72
Mg
-2.698
-0.004
2163.104
TTT
3b
481
AlCu
72
-0.852
-0.295
2163.104
TTT
3b
482
Cu
72
Si
0.401
-0.830
2163.104
TTT
3b
483
Cu
72
P
1.385
-1.888
2163.104
TTT
3b
484
Cu
72
S
1.900
-0.945
2163.104
TTT
3b
485
Cu
72
Cl
1.457
-0.243
2163.104
TTT
3b
486
Cu
72
Ar
-0.147
-0.025
2163.104
TTT
3b
487
Cu
72
H
-0.111
-1.117
2163.104
TTT
1b
488
Cu
72
He
-0.015
0.002
2163.104
TTT
1b
489
Cu
72
Li
-2.438
-0.299
2163.104
TTT
1b
490
BeCu
72
-0.095
-0.039
2163.104
TTT
1b
491
Cu
72
B
0.372
-0.349
2163.104
TTT
1b
492
Cu
72
C
0.376
-1.248
2163.104
TTT
1b
493
Cu
72
N
0.377
-3.124
2163.104
TTT
1b
494
Cu
72
O
0.408
-1.533
2163.104
TTT
1b
495
Cu
72
F
1.134
-0.424
2163.104
TTT
1b
496
Cu
72
Ne
-0.006
-0.013
2163.104
TTT
1b
497
Cu
72
Na
-4.075
-0.225
2163.104
TTT
1b
498
Cu
72
Mg
-1.810
-0.004
2163.104
TTT
1b
499
AlCu
72
-0.206
-0.295
2163.104
TTT
1b
500
Cu
72
Si
0.444
-0.830
2163.104
TTT
1b
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