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GePd2Pm_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaGePd2Pm
Crystal Systemcubic
Input SG225
Solved SG166
R20.9988
Chi20.0098
Rwp/Wr3.4066
Statusaccepted
Valid Structures10
Candidates1352
Total Time11m 07.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs455
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

418   1     148   1413.9      0.0356   132       16       12.329      12.928     9.769
419   1     87    643.2       0.1501   88        17       12.423      11.022     5.294
420   2     164   570.7       0.0842   168       16       12.468      17.999     2.034
421   3     122   643.2       0.1501   91        17       12.633      11.022     5.294
422   2     191   426.2       0.2932   48        30       12.813       8.980     6.103
423   5     166   709.1       0.2215   102       10       12.826      15.569     3.378
424   1     160   707.0       0.2353   76        14       13.227      10.679     7.158
425   2     167   1376.9      0.0655   113       15       13.940      13.140     9.208
426   1     146   650.5       0.2513   132       9        14.015      15.569     3.099
427   2     167   1392.2      0.0887   89        16       14.471       9.544    17.648
428   1     146   709.1       0.2215   132       10       14.591      15.569     3.378
429   1     146   711.3       0.2248   144       10       15.355       5.605    26.148
430   2     182   426.2       0.2933   72        29       15.440       8.980     6.103
431   1     161   1376.9      0.0655   140       15       15.516      13.140     9.208
432   1     148   1376.9      0.0655   140       15       15.516      13.140     9.208
433   1     166   1427.4      0.1208   84        15       15.629      15.569     6.800
434   1     166   1392.2      0.0887   104       16       15.643       9.544    17.648
435   1     146   707.0       0.2353   108       14       15.768      10.679     7.158
436   2     164   573.6       0.0555   208       30       15.898       8.489     9.191
437   3     82    586.7       0.1503   324       8        16.108      15.588     2.415
438   4     25    264.3       0.0792   1204      8        16.127       2.395     4.068    27.124
439   5     166   707.0       0.2353   113       14       16.129      10.679     7.158
440   2     185   426.2       0.2933   108       26       17.939       8.980     6.103
441   2     164   602.9       0.0390   480       21       18.111       4.928    28.664
442   3     82    572.7       0.1119   300       15       18.144       6.159    15.097
443   1     161   1392.2      0.0887   140       16       18.150       9.544    17.648
444   1     148   1392.2      0.0887   140       16       18.150       9.544    17.648
445   2     164   572.7       0.0899   192       30       18.509       8.717     8.703
446   4     25    263.3       0.1300   588       16       18.852       4.068     4.772    13.562
447   1     160   711.3       0.2248   218       10       18.893       5.605    26.148
448   2     167   1427.4      0.1208   126       15       19.141      15.569     6.800
449   2     164   426.2       0.2932   116       30       19.918       8.980     6.103
450   3     82    579.5       0.1627   248       17       20.447       7.794     9.541
451   1     161   1427.4      0.1208   144       15       20.463      15.569     6.800
452   1     148   1427.4      0.1208   144       15       20.463      15.569     6.800
453   5     166   711.3       0.2248   259       10       20.593       5.605    26.148
454   3     82    643.2       0.1501   280       17       22.159      11.022     5.294
455   1     144   426.2       0.2932   176       30       24.535       8.980     6.103


[Pair 1/455] vol=307.1 Å³, spg=225, dims=   6.747: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          9.31 4b 8c 4a ,  vol=307.1 Å³ 0.986, -5.625, 0.003, 0.000  3.422,  0.999,  0.010, 0.1, 8.9s [best-energy-ok]
Metrics: Wr=3.4217, R2=0.9988, Chi2=0.0099, score=0.1276, accepted=True, E=-5.6250, dE=0.0000

Final refinement results: Wr=3.4217, R2=0.9988, Chi2=0.0099
Best structure saved to 0510/cifs/Match_GePd2Pm_225.cif
Accepted solution: spg=225, Wr=3.4217, R2=0.9988, Chi2=0.0099, score=0.1276, E=-5.6250, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/455] vol=307.1 Å³, spg=216, dims=   6.747: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  2-1: * 16   1  216 F-43m          9.31 4d 4c 4a 4b ,  vol=307.1 Å³ 0.985, -5.582, 0.006, 0.000  3.817,  0.999,  0.012, -0.0, 2.1s [best-energy-ok]
Metrics: Wr=3.8166, R2=0.9985, Chi2=0.0123, score=-0.0313, accepted=True, E=-5.5817, dE=0.0433

Final refinement results: Wr=3.8166, R2=0.9985, Chi2=0.0123
Best structure saved to 0510/cifs/Match_GePd2Pm_216.cif
Accepted solution: spg=216, Wr=3.8166, R2=0.9985, Chi2=0.0123, score=-0.0313, E=-5.5817, dE=0.0433, 
Good fit found for spg=216, but skipping early stop because only 2 structures have been explored 

[Pair 3/455] vol=153.6 Å³, spg=139, dims=   4.770     6.751: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']]
ID  3-1: *  8   2  139 I4/mmm         9.31 2b 4d 2a ,  vol=153.6 Å³ 0.986, -5.625, 0.003, 0.000 12.513,  0.984,  0.133, -3.6, 1.9s [best-energy-ok]
Metrics: Wr=12.5130, R2=0.9842, Chi2=0.1327, score=-3.5555, accepted=False, E=-5.6251, dE=0.0000

Final refinement results: Wr=12.5130, R2=0.9842, Chi2=0.1327
Best structure saved to 0510/cifs/Match_GePd2Pm_139.cif

[Pair 4/455] vol=206.1 Å³, spg=166, dims=   6.746     5.228: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']]

[Pair 5/455] vol=230.3 Å³, spg=166, dims=   4.772    11.676: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']]
ID  4-3: * 12   3  166 R-3m           9.31 3b 6c 3a ,  vol=230.3 Å³ 0.986, -5.615, 0.006, 0.310  3.407,  0.999,  0.010, 0.1, 2.3s [best-energy-ok]
ID  5-4: * 12   3  166 R-3m           9.31 3b 6c 3a ,  vol=230.3 Å³ 0.986, -5.615, 0.006, 0.310  3.407,  0.999,  0.010, 0.1, 2.7s
ID  6-9: * 12   3  166 R-3m           9.31 3b 6c 3a ,  vol=230.3 Å³ 0.986, -5.611, 0.008, 0.299  3.419,  0.999,  0.010, 0.1, 1.8s
ID  7-10: * 12   3  166 R-3m           9.31 3b 6c 3a ,  vol=230.3 Å³ 0.986, -5.611, 0.008, 0.299  3.419,  0.999,  0.010, 0.1, 2.0s
Metrics: Wr=3.4066, R2=0.9988, Chi2=0.0098, score=0.1336, accepted=True, E=-5.6149, dE=0.0102

Final refinement results: Wr=3.4066, R2=0.9988, Chi2=0.0098
Best structure saved to 0510/cifs/Match_GePd2Pm_166.cif
Accepted solution: spg=166, Wr=3.4066, R2=0.9988, Chi2=0.0098, score=0.1336, E=-5.6149, dE=0.0102, 
Good fit found for spg=166, but skipping early stop because only 7 structures have been explored 

[Pair 6/455] vol=153.6 Å³, spg=119, dims=   4.770     6.751: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2d']]
ID  8-3: *  8   3  119 I-4m2          9.31 2a 4e 2d ,  vol=153.6 Å³ 0.619, -4.278, 0.266, 0.042
ID  9-4: *  8   3  119 I-4m2          9.31 2a 4e 2d ,  vol=153.6 Å³ 0.619, -4.278, 0.266, 0.239
ID 10-5: *  8   3  119 I-4m2          9.31 2a 4e 2d ,  vol=153.6 Å³ 0.619, -4.278, 0.266, 0.239
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 38.0s
  2) Structure inference: 1m 29.9s
  Total: 11m 07.9s
Best solution: spg=166, Wr=3.4066, R2=0.9988, Chi2=0.0098, score=0.1336, E=-5.6149, dE=0.0102, 
Return best result in spg=166.
Best inferred-SG score observed: 0.1336