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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 301-400 out of 594
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ads_E
ads_site
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
atom_E
✕
301
Ag
72
Al
-0.564
-0.295
302
Ag
72
Si
0.739
-0.830
303
Ag
72
P
1.822
-1.888
304
Ag
72
S
2.638
-0.945
305
Ag
72
Cl
2.310
-0.243
306
Ag
72
Ar
-0.101
-0.025
307
Ag
72
H
1.064
-1.117
308
Ag
72
He
-0.030
0.002
309
Ag
72
Li
-4.506
-0.299
310
Ag
72
Be
-0.563
-0.039
311
Ag
72
B
0.753
-0.349
312
Ag
72
C
1.741
-1.248
313
Ag
72
N
2.596
-3.124
314
Ag
72
O
3.334
-1.533
315
Ag
72
F
3.544
-0.424
316
Ag
72
Ne
-0.024
-0.013
317
Ag
72
Na
-5.297
-0.225
318
Ag
72
Mg
-2.114
-0.004
319
Ag
72
Al
-1.111
-0.295
320
Ag
72
Si
0.492
-0.830
321
Ag
72
P
2.057
-1.888
322
Ag
72
S
3.079
-0.945
323
Ag
72
Cl
3.496
-0.243
324
Ag
72
Ar
-0.103
-0.025
325
Ag
45
H
-0.013
-1.120
326
Ag
45
He
-0.023
0.002
327
Ag
45
Li
-3.187
-0.299
328
Ag
45
Be
-0.505
-0.039
329
Ag
45
B
0.380
-0.349
330
Ag
45
C
0.626
-1.250
331
Ag
45
N
0.956
-3.120
332
Ag
45
O
1.151
-1.530
333
Ag
45
F
1.191
-0.424
334
Ag
45
Ne
-0.010
-0.013
335
Ag
45
Na
-4.251
-0.225
336
Ag
45
Mg
-2.262
-0.004
337
Ag
45
Al
-0.599
-0.295
338
Ag
45
Si
0.279
-0.830
339
Ag
45
P
1.036
-1.890
340
Ag
45
S
1.333
-0.945
341
Ag
45
Cl
1.184
-0.243
342
Ag
45
Ar
-0.027
-0.025
343
Ag
45
H
-0.019
-1.117
344
Ag
45
He
-0.021
0.002
345
Ag
45
Li
-3.171
-0.299
346
Ag
45
Be
-0.492
-0.039
347
Ag
45
B
0.440
-0.349
348
Ag
45
C
0.682
-1.248
349
Ag
45
N
0.931
-3.124
350
Ag
45
O
1.077
-1.533
351
Ag
45
F
1.110
-0.424
352
Ag
45
Ne
-0.009
-0.013
353
Ag
45
Na
-4.252
-0.225
354
Ag
45
Mg
-2.246
-0.004
355
Ag
45
Al
-0.592
-0.295
356
Ag
45
Si
0.270
-0.830
357
Ag
45
P
1.001
-1.888
358
Ag
45
S
1.277
-0.945
359
Ag
45
Cl
1.132
-0.243
360
Ag
45
Ar
-0.051
-0.025
361
Ag
45
H
0.067
-1.120
362
Ag
45
He
-0.023
0.002
363
Ag
45
Li
-3.180
-0.299
364
Ag
45
Be
-0.427
-0.039
365
Ag
45
B
0.308
-0.349
366
Ag
45
C
0.681
-1.250
367
Ag
45
N
0.936
-3.120
368
Ag
45
O
1.074
-1.530
369
Ag
45
F
1.109
-0.424
370
Ag
45
Ne
-0.007
-0.013
371
Ag
45
Na
-4.262
-0.225
372
Ag
45
Mg
-2.208
-0.004
373
Ag
45
Al
-0.587
-0.295
374
Ag
45
Si
0.259
-0.830
375
Ag
45
P
1.000
-1.890
376
Ag
45
S
1.274
-0.945
377
Ag
45
Cl
1.389
-0.243
378
Ag
45
Ar
-0.053
-0.025
379
Ag
45
H
0.382
-1.117
380
Ag
45
He
-0.012
0.002
381
Ag
45
Li
-3.603
-0.299
382
Ag
45
Be
-0.770
-0.039
383
Ag
45
B
0.500
-0.349
384
Ag
45
C
1.149
-1.248
385
Ag
45
N
1.751
-3.124
386
Ag
45
O
2.342
-1.533
387
Ag
45
F
2.574
-0.424
388
Ag
45
Ne
-0.014
-0.013
389
Ag
45
Na
-4.477
-0.225
390
Ag
45
Mg
-2.119
-0.004
391
Ag
45
Al
-0.850
-0.295
392
Ag
45
Si
0.159
-0.830
393
Ag
45
P
1.008
-1.888
394
Ag
45
S
1.914
-0.945
395
Ag
45
Cl
2.419
-0.243
396
Ag
45
Ar
-0.098
-0.025
397
Cu
54
H
-0.040
-1.117
398
Cu
54
He
-0.013
0.002
399
Cu
54
Li
-2.989
-0.299
400
BeCu
54
-0.069
-0.039
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