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PdPm2Pt_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPdPm2Pt
Crystal Systemcubic
Input SG225
Solved SG166
R20.9991
Chi20.0077
Rwp/Wr3.0544
Statusaccepted
Valid Structures10
Candidates1327
Total Time13m 23.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs418
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
379 1 18 359.9 0.2343 104 12 9.323 16.842 2.574 8.304 380 3 122 710.1 0.1240 106 10 9.427 16.609 2.574 381 2 47 359.9 0.2343 108 12 9.500 8.304 16.842 2.574 382 2 47 359.9 0.2343 108 12 9.500 8.304 2.574 16.842 383 3 122 702.9 0.0889 98 15 9.520 8.304 10.192 384 3 82 701.1 0.0225 280 16 9.559 11.739 5.088 385 4 25 317.8 0.0216 1248 8 9.734 2.554 4.338 28.686 386 1 119 778.6 0.1234 64 17 9.794 11.744 5.645 387 4 25 248.2 0.1233 372 9 9.933 5.088 5.873 8.304 388 3 141 693.4 0.0685 134 15 9.961 6.567 16.078 389 1 87 710.1 0.1240 128 10 10.359 16.609 2.574 390 1 119 736.6 0.1661 64 16 10.425 11.739 5.345 391 2 185 506.9 0.0385 274 19 10.813 4.795 25.463 392 2 47 359.9 0.2343 144 12 10.970 2.574 8.304 16.842 393 2 47 359.9 0.2343 144 12 10.970 2.574 16.842 8.304 394 5 166 788.5 0.1772 107 9 10.978 16.601 3.304 395 1 87 778.6 0.1234 88 17 11.485 11.744 5.645 396 1 160 856.9 0.1614 78 14 11.527 11.386 7.632 397 3 122 778.6 0.1234 91 17 11.679 11.744 5.645 398 1 87 736.6 0.1661 88 16 12.224 11.739 5.345 399 3 122 736.6 0.1661 91 16 12.431 11.739 5.345 400 1 146 788.5 0.1772 140 9 12.557 16.601 3.304 401 1 113 397.5 0.2021 84 30 12.816 4.658 18.319 402 1 146 860.5 0.1300 148 11 13.051 5.976 27.825 403 2 164 506.9 0.0385 366 21 13.107 4.795 25.463 404 4 25 316.6 0.0332 636 22 13.165 4.338 5.088 14.343 405 1 146 856.9 0.1614 116 14 14.057 11.386 7.632 406 2 164 338.3 0.1263 320 16 14.160 4.338 20.761 407 5 166 856.9 0.1614 118 14 14.178 11.386 7.632 408 1 78 397.5 0.2021 104 30 14.261 4.658 18.319 409 1 76 397.5 0.2021 104 30 14.261 4.658 18.319 410 3 82 693.4 0.0685 312 15 15.199 6.567 16.078 411 1 77 397.5 0.2021 124 30 15.572 4.658 18.319 412 1 160 860.5 0.1300 226 11 16.128 5.976 27.825 413 3 82 702.9 0.0867 280 16 16.424 8.304 10.192 414 3 82 710.1 0.1240 344 10 16.983 16.609 2.574 415 5 166 860.5 0.1300 268 11 17.562 5.976 27.825 416 3 82 778.6 0.1234 280 17 20.486 11.744 5.645 417 3 82 736.6 0.1661 280 16 21.805 11.739 5.345 418 2 164 727.1 0.1013 520 25 29.955 5.256 30.386 [Pair 1/418] vol=372.3 ų, spg=225, dims= 7.194: 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 10.55 4b 8c 4a , vol=372.3 ų 0.987, -6.122, 0.001, 0.000 3.054, 0.999, 0.008, 0.3, 9.1s [best-energy-ok] Metrics: Wr=3.0544, R2=0.9991, Chi2=0.0077, score=0.2753, accepted=True, E=-6.1219, dE=0.0000 Final refinement results: Wr=3.0544, R2=0.9991, Chi2=0.0077 Best structure saved to 0510/cifs/Match_PdPm2Pt_225.cif Accepted solution: spg=225, Wr=3.0544, R2=0.9991, Chi2=0.0077, score=0.2753, E=-6.1219, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/418] vol=372.3 ų, spg=216, dims= 7.194: 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 10.55 4d 4c 4a 4b , vol=372.3 ų 0.987, -5.696, 0.022, 0.000 4.487, 0.998, 0.017, -0.3, 2.5s [Pair 3/418] vol=93.1 ų, spg=47, dims= 7.192 5.088 2.543: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']] ID 3-1: * 4 3 47 Pmmm 10.55 1g 1f 1a 1d , vol=93.1 ų 0.300, -5.156, 0.071, 0.000 [Pair 4/418] vol=93.1 ų, spg=47, dims= 5.088 7.192 2.543: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']] ID 4-1: * 4 3 47 Pmmm 10.55 1g 1f 1a 1d , vol=93.1 ų 0.300, -5.156, 0.071, 0.000 [Pair 5/418] vol=279.3 ų, spg=166, dims= 5.086 12.466: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 5-3: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.122, 0.001, 0.000 12.174, 0.985, 0.122, -3.4, 2.4s [best-energy-ok] ID 6-4: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.122, 0.001, 0.000 12.174, 0.985, 0.122, -3.4, 2.2s ID 7-5: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.117, 0.001, 0.322 3.176, 0.999, 0.008, 0.2, 3.6s [best-energy-ok] ID 8-6: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.120, 0.001, 0.226 3.206, 0.999, 0.008, 0.2, 3.1s ID 9-11: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.120, 0.001, 0.226 3.206, 0.999, 0.008, 0.2, 2.9s ID 10-12: * 12 3 166 R-3m 10.55 3b 6c 3a , vol=279.3 ų 0.987, -6.117, 0.001, 0.322 3.176, 0.999, 0.008, 0.2, 3.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.1759, R2=0.9990, Chi2=0.0083, score=0.2265, accepted=True, E=-6.1174, dE=0.0045 Early stop: excellent solution found. Final refinement results: Wr=3.1759, R2=0.9990, Chi2=0.0083 Best structure saved to 0510/cifs/Match_PdPm2Pt_166.cif Accepted solution: spg=166, Wr=3.1759, R2=0.9990, Chi2=0.0083, score=0.2265, E=-6.1174, dE=0.0045, Good fit found early: spg=166, R2=0.9990, Chi2=0.0083, dE_global=0.0045. Stopping search after pair 5/418 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 48.1s 2) Structure inference: 1m 35.6s Total: 13m 23.7s Best solution: spg=225, Wr=3.0544, R2=0.9991, Chi2=0.0077, score=0.2753, E=-6.1219, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2753