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CaPmRh2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaPmRh2
Crystal Systemcubic
Input SG225
Solved SG166
R20.9986
Chi20.0128
Rwp/Wr3.6777
Statusaccepted
Valid Structures10
Candidates1728
Total Time11m 27.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs487
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
458 5 59 151.9 0.0830 61 14 2.990 8.023 4.913 3.855 459 5 59 151.9 0.0830 65 14 3.087 4.913 8.023 3.855 460 5 59 193.7 0.0696 63 13 3.090 8.023 6.947 3.474 461 5 59 193.7 0.0696 65 13 3.138 6.947 8.023 3.474 462 1 31 193.7 0.0696 36 28 3.361 8.023 6.947 3.474 463 5 59 151.9 0.0830 79 14 3.403 8.023 3.855 4.913 464 5 59 151.9 0.0830 84 14 3.509 3.855 8.023 4.913 465 1 31 193.7 0.0696 44 29 3.779 6.947 8.023 3.474 466 4 25 226.9 0.0423 184 10 4.153 3.511 24.170 2.674 467 1 31 193.7 0.0696 56 28 4.192 3.474 6.947 8.023 468 1 31 193.7 0.0696 56 29 4.263 3.474 8.023 6.947 469 13 51 193.7 0.0696 123 13 4.317 6.947 8.023 3.474 470 13 51 193.7 0.0696 131 13 4.455 8.023 6.947 3.474 471 4 25 226.9 0.0423 228 10 4.623 2.674 24.170 3.511 472 5 59 151.9 0.0830 155 14 4.767 4.913 3.855 8.023 473 5 59 151.9 0.0830 156 14 4.782 3.855 4.913 8.023 474 2 191 511.6 0.1298 24 20 4.870 4.684 26.920 475 7 123 145.3 0.1050 156 13 4.964 3.474 12.041 476 13 51 151.9 0.0830 115 29 5.806 4.913 8.023 3.855 477 13 51 193.7 0.0696 230 13 5.903 8.023 3.474 6.947 478 5 59 193.7 0.0696 117 28 6.059 8.023 3.474 6.947 479 5 59 193.7 0.0696 122 28 6.187 3.474 8.023 6.947 480 13 51 151.9 0.0830 276 14 6.361 3.855 4.913 8.023 481 13 51 151.9 0.0830 280 14 6.407 4.913 3.855 8.023 482 13 51 193.7 0.0696 288 13 6.606 6.947 3.474 8.023 483 5 59 193.7 0.0696 155 29 7.093 6.947 3.474 8.023 484 5 59 193.7 0.0696 158 29 7.161 3.474 6.947 8.023 485 13 51 193.7 0.0696 210 30 8.392 3.474 8.023 6.947 486 4 25 226.9 0.0423 1068 10 10.006 2.674 3.511 24.170 487 2 164 511.6 0.1298 380 20 19.379 4.684 26.920 [Pair 1/487] vol=335.3 ų, spg=225, dims= 6.948: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 7.74 4b 4a 8c , vol=335.3 ų 0.986, -5.900, 0.003, 0.000 3.678, 0.999, 0.013, 0.0, 7.1s [best-energy-ok] Metrics: Wr=3.6777, R2=0.9986, Chi2=0.0128, score=0.0243, accepted=True, E=-5.9002, dE=0.0000 Final refinement results: Wr=3.6777, R2=0.9986, Chi2=0.0128 Best structure saved to 0510/cifs/Match_CaPmRh2_225.cif Accepted solution: spg=225, Wr=3.6777, R2=0.9986, Chi2=0.0128, score=0.0243, E=-5.9002, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/487] vol=335.3 ų, spg=216, dims= 6.948: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 7.74 4d 4b 4c 4a , vol=335.3 ų 0.982, -5.588, 0.007, 0.000 6.783, 0.995, 0.043, -1.2, 1.9s [Pair 3/487] vol=167.6 ų, spg=139, dims= 4.913 6.944: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 3-1: * 8 2 139 I4/mmm 7.74 2b 2a 4d , vol=167.6 ų 0.986, -5.900, 0.004, 0.000 3.712, 0.999, 0.013, 0.0, 1.7s [best-energy-ok] Metrics: Wr=3.7123, R2=0.9986, Chi2=0.0130, score=0.0104, accepted=True, E=-5.9002, dE=0.0000 Final refinement results: Wr=3.7123, R2=0.9986, Chi2=0.0130 Best structure saved to 0510/cifs/Match_CaPmRh2_139.cif Accepted solution: spg=139, Wr=3.7123, R2=0.9986, Chi2=0.0130, score=0.0104, E=-5.9002, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 3 structures have been explored [Pair 4/487] vol=83.9 ų, spg=47, dims= 4.912 6.949 2.457: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 4-1: * 4 3 47 Pmmm 7.74 1g 1d 1f 1a , vol=83.9 ų 0.353, -4.862, 0.064, 0.000 [Pair 5/487] vol=83.9 ų, spg=47, dims= 6.949 4.912 2.457: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 5-1: * 4 3 47 Pmmm 7.74 1g 1d 1f 1a , vol=83.9 ų 0.353, -4.862, 0.064, 0.000 [Pair 6/487] vol=251.5 ų, spg=166, dims= 4.913 12.029: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 6-3: * 12 3 166 R-3m 7.74 3b 3a 6c , vol=251.5 ų 0.986, -5.900, 0.004, 0.000 3.753, 0.999, 0.013, -0.0, 2.7s [best-energy-ok] ID 7-4: * 12 3 166 R-3m 7.74 3b 3a 6c , vol=251.5 ų 0.986, -5.900, 0.004, 0.000 3.753, 0.999, 0.013, -0.0, 2.0s ID 8-5: * 12 3 166 R-3m 7.74 3b 3a 6c , vol=251.5 ų 0.985, -5.893, 0.007, 0.239 3.695, 0.999, 0.013, 0.0, 2.2s [best-energy-ok] ID 9-6: * 12 3 166 R-3m 7.74 3b 3a 6c , vol=251.5 ų 0.985, -5.893, 0.008, 0.229 3.726, 0.999, 0.013, 0.0, 2.5s ID 10-11: * 12 3 166 R-3m 7.74 3b 3a 6c , vol=251.5 ų 0.985, -5.893, 0.008, 0.229 3.726, 0.999, 0.013, 0.0, 2.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.6952, R2=0.9986, Chi2=0.0129, score=0.0173, accepted=True, E=-5.8929, dE=0.0074 Early stop: excellent solution found. Final refinement results: Wr=3.6952, R2=0.9986, Chi2=0.0129 Best structure saved to 0510/cifs/Match_CaPmRh2_166.cif Accepted solution: spg=166, Wr=3.6952, R2=0.9986, Chi2=0.0129, score=0.0173, E=-5.8929, dE=0.0074, Good fit found early: spg=166, R2=0.9986, Chi2=0.0129, dE_global=0.0074. Stopping search after pair 6/487 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 59.6s 2) Structure inference: 1m 27.6s Total: 11m 27.2s Best solution: spg=225, Wr=3.6777, R2=0.9986, Chi2=0.0128, score=0.0243, E=-5.9002, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.0243