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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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VASP file
last_column file
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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Dipole_val
✕
Maximum stress
✕
Magnetic moment
✕
plane_index
✕
ads_E
✕
Mass
✕
476
Cu
72
O
1.890
0.008
0.000
110
-4.736
4591.311
477
Cu
72
F
1.591
0.009
0.000
110
-4.529
4594.310
478
Cu
72
Ne
-0.016
0.009
-0.000
110
-0.045
4595.492
479
Cu
72
Na
-5.565
0.009
-0.000
110
-1.591
4598.302
480
Cu
72
Mg
-2.698
0.009
-0.000
110
-1.126
4599.617
481
AlCu
72
-0.852
0.009
0.000
110
-2.578
4602.294
482
Cu
72
Si
0.401
0.008
0.000
110
-3.371
4603.397
483
Cu
72
P
1.385
0.008
-0.000
110
-3.109
4606.286
484
Cu
72
S
1.900
0.008
0.000
110
-4.158
4607.372
485
Cu
72
Cl
1.457
0.008
0.000
110
-3.657
4610.762
486
Cu
72
Ar
-0.147
0.010
-0.000
110
-0.038
4615.260
487
Cu
72
H
-0.111
0.009
-0.000
110
-2.401
4576.320
488
Cu
72
He
-0.015
0.009
-0.000
110
-0.043
4579.315
489
Cu
72
Li
-2.438
0.009
-0.000
110
-2.330
4582.252
490
BeCu
72
-0.095
0.009
0.000
110
-3.075
4584.324
491
Cu
72
B
0.372
0.008
0.000
110
-5.048
4586.122
492
Cu
72
C
0.376
0.008
0.000
110
-5.556
4587.323
493
Cu
72
N
0.377
0.008
0.000
110
-3.937
4589.319
494
Cu
72
O
0.408
0.008
-0.000
110
-4.906
4591.311
495
Cu
72
F
1.134
0.008
-0.000
110
-4.275
4594.310
496
Cu
72
Ne
-0.006
0.009
0.000
110
-0.046
4595.492
497
Cu
72
Na
-4.075
0.009
-0.000
110
-1.908
4598.302
498
Cu
72
Mg
-1.810
0.009
0.000
110
-1.829
4599.617
499
AlCu
72
-0.206
0.009
-0.000
110
-3.511
4602.294
500
Cu
72
Si
0.444
0.009
0.000
110
-4.557
4603.397
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