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