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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
perms_num
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 201-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Maximum force
✕
201
C
60
H
18
1
1.455
202
C
60
H
18
1
0.009
203
C
60
H
18
1
0.009
204
C
60
H
18
1
0.009
205
C
60
H
18
1
1.143
206
C
60
H
18
1
0.009
207
C
60
H
18
1
0.871
208
C
60
H
18
1
0.445
209
C
60
H
18
1
0.008
210
C
60
H
18
1
1.165
211
C
60
H
18
1
0.010
212
C
60
H
18
1
0.009
213
C
60
H
18
1
0.760
214
C
60
H
18
1
0.332
215
C
60
H
18
1
0.009
216
C
60
H
18
1
0.111
217
C
60
H
18
1
0.008
218
C
60
H
18
1
0.008
219
C
60
H
18
1
0.009
220
C
60
H
18
1
0.405
221
C
60
H
18
1
0.084
222
C
60
H
18
1
1.136
223
C
60
H
18
1
0.177
224
C
60
H
18
1
0.884
225
C
60
H
18
1
0.009
226
C
60
H
18
1
0.010
227
C
60
H
18
1
0.696
228
C
60
H
18
1
0.009
229
C
60
H
18
1
0.008
230
C
60
H
18
1
0.009
231
C
60
H
18
1
0.490
232
C
60
H
18
1
0.009
233
C
60
H
18
1
0.010
234
C
60
H
18
1
0.320
235
C
60
H
18
1
0.676
236
C
60
H
18
1
0.656
237
C
60
H
18
1
0.634
238
C
60
H
18
1
0.632
239
C
60
H
18
1
0.572
240
C
60
H
18
1
1.859
241
C
60
H
18
1
0.033
242
C
60
H
18
1
1.123
243
C
60
H
18
1
0.730
244
C
60
H
18
1
0.518
245
C
60
H
18
1
0.564
246
C
60
H
18
1
1.008
247
C
60
H
18
1
0.010
248
C
60
H
18
1
1.040
249
C
60
H
18
1
0.008
250
C
60
H
18
1
0.316
251
C
60
H
18
1
0.432
252
C
60
H
18
1
0.193
253
C
60
H
18
1
4.266
254
C
60
H
18
1
1.112
255
C
60
H
18
1
0.814
256
C
60
H
18
1
0.009
257
C
60
H
18
1
0.404
258
C
60
H
18
1
0.009
259
C
60
H
18
1
0.189
260
C
60
H
18
1
0.563
261
C
60
H
18
1
0.920
262
C
60
H
18
1
1.314
263
C
60
H
18
1
1.700
264
C
60
H
18
1
0.009
265
C
60
H
18
1
0.729
266
C
60
H
18
1
0.826
267
C
60
H
18
1
0.013
268
C
60
H
18
1
0.013
269
C
60
H
18
1
0.010
270
C
60
H
18
1
0.008
271
C
60
H
18
1
0.010
272
C
60
H
18
1
0.009
273
C
60
H
18
1
0.007
274
C
60
H
18
2
0.009
275
C
60
H
18
2
0.005
276
C
60
H
18
1
0.009
277
C
60
H
18
1
0.041
278
C
60
H
18
1
0.008
279
C
60
H
18
1
0.015
280
C
60
H
18
1
0.014
281
C
60
H
18
1
0.013
282
C
60
H
18
2
0.012
283
C
60
H
18
2
0.008
284
C
60
H
18
1
0.012
285
C
60
H
18
1
0.009
286
C
60
H
18
1
0.009
287
C
60
H
18
1
0.009
288
C
60
H
18
1
0.007
289
C
60
H
18
2
0.009
290
C
60
H
18
1
0.011
291
C
60
H
18
1
0.010
292
C
60
H
18
1
0.010
293
C
60
H
18
2
0.010
294
C
60
H
18
1
0.028
295
C
60
H
18
2
0.008
296
C
60
H
18
1
0.010
297
C
60
H
18
2
0.009
298
C
60
H
18
1
0.020
299
C
60
H
18
1
0.021
300
C
60
H
18
1
0.013
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