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