Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
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)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
slab_E
✕
Volume
✕
Mass
✕
501
Cu
72
P
-258.140
-252.094
2163.104
4606.286
502
Cu
72
S
-257.602
-252.094
2163.104
4607.372
503
Cu
72
Cl
-255.817
-252.094
2163.104
4610.762
504
Cu
72
Ar
-252.163
-252.094
2163.104
4615.260
505
Cu
72
H
-255.116
-252.094
2163.104
4576.320
506
Cu
72
He
-252.122
-252.094
2163.104
4579.315
507
Cu
72
Li
-254.178
-252.094
2163.104
4582.252
508
BeCu
72
-253.474
-252.094
2163.104
4584.324
509
Cu
72
B
-255.137
-252.094
2163.104
4586.122
510
Cu
72
C
-256.266
-252.094
2163.104
4587.323
511
Cu
72
N
-256.842
-252.094
2163.104
4589.319
512
Cu
72
O
-257.085
-252.094
2163.104
4591.311
513
Cu
72
F
-256.591
-252.094
2163.104
4594.310
514
Cu
72
Ne
-252.138
-252.094
2163.104
4595.492
515
Cu
72
Na
-253.859
-252.094
2163.104
4598.302
516
Cu
72
Mg
-253.063
-252.094
2163.104
4599.617
517
AlCu
72
-254.732
-252.094
2163.104
4602.294
518
Cu
72
Si
-255.804
-252.094
2163.104
4603.397
519
Cu
72
P
-256.307
-252.094
2163.104
4606.286
520
Cu
72
S
-256.293
-252.094
2163.104
4607.372
521
Cu
72
Cl
-255.574
-252.094
2163.104
4610.762
522
Cu
72
Ar
-252.148
-252.094
2163.104
4615.260
523
Cu
54
H
-196.524
-192.845
1730.483
3432.492
524
Cu
54
He
-192.846
-192.845
1730.483
3435.487
525
Cu
54
Li
-195.478
-192.845
1730.483
3438.424
«
1
2
3
4
5
...
17
18
19
20
21
22
23
24
»