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PmPr3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPmPr3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9988
Chi20.0109
Rwp/Wr3.4767
Statusaccepted
Valid Structures10
Candidates81
Total Time3m 46.0s
Search Details
Phase 1 SGs71
Phase 2 Pairs60
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 71/71: spg=141 | Found 8 cell(s): vol=288.8–1237.3 ų Phase 2: ranked 60 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 216.5–1469.3 ų | Total candidates: 81 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 139 288.8 0.0003 10 14 0.049 5.234 10.540 2 2 139 216.5 0.0007 15 7 0.054 3.702 15.803 3 3 166 389.6 0.0163 4 9 0.147 10.535 4.053 4 1 139 577.7 0.0007 20 17 0.150 7.403 10.541 5 4 140 577.7 0.0007 28 17 0.177 7.403 10.541 6 1 190 251.4 0.0145 12 24 0.308 6.060 7.906 7 1 162 251.4 0.0145 13 24 0.321 6.060 7.906 8 2 155 389.6 0.0163 20 9 0.329 10.535 4.053 9 1 164 941.5 0.0004 72 23 0.336 18.510 3.173 10 4 140 578.2 0.0061 20 17 0.363 5.235 21.100 11 1 191 389.6 0.0163 10 27 0.389 10.535 4.053 12 2 160 389.6 0.0163 34 9 0.429 10.535 4.053 13 1 147 251.4 0.0145 26 24 0.454 6.060 7.906 14 1 139 578.2 0.0061 42 17 0.526 5.235 21.100 15 2 140 1084.1 0.0034 48 13 0.538 8.277 15.825 16 1 141 1156.4 0.0050 28 17 0.558 7.403 21.100 17 1 88 1156.4 0.0050 35 17 0.624 7.403 21.100 18 1 121 1084.1 0.0026 62 17 0.624 8.277 15.825 19 1 194 504.9 0.0287 12 29 0.629 12.143 3.954 20 2 140 1156.4 0.0059 42 13 0.644 7.403 21.100 21 2 164 251.4 0.0145 56 24 0.666 6.060 7.906 22 2 139 1084.1 0.0026 77 17 0.696 8.277 15.825 23 1 150 389.6 0.0163 38 27 0.758 10.535 4.053 24 1 163 504.9 0.0194 27 30 0.820 12.143 3.954 25 1 121 1156.4 0.0050 70 17 0.882 7.403 21.100 26 1 82 1084.1 0.0026 124 17 0.883 8.277 15.825 27 1 156 389.6 0.0163 52 27 0.887 10.535 4.053 28 2 139 1156.4 0.0050 91 17 1.006 7.403 21.100 29 1 186 504.9 0.0287 36 29 1.089 12.143 3.954 30 1 82 1156.4 0.0050 140 17 1.247 7.403 21.100 31 1 194 1105.9 0.0172 60 29 1.697 18.516 3.725 32 1 191 827.0 0.0786 28 25 1.712 16.942 3.327 33 1 164 827.0 0.0786 37 25 1.968 16.942 3.327 34 1 163 1105.9 0.0172 81 29 1.972 18.516 3.725 35 1 194 1139.7 0.0225 82 23 2.003 6.347 32.671 36 1 194 1427.7 0.0141 75 30 2.021 21.105 3.701 37 1 194 1134.5 0.0236 76 27 2.120 6.644 29.678 38 1 119 874.9 0.0527 103 15 2.257 5.271 31.497 39 1 182 827.0 0.0786 54 25 2.377 16.942 3.327 40 1 186 827.0 0.0786 56 25 2.421 16.942 3.327 41 1 163 1139.7 0.0208 120 25 2.446 6.347 32.671 42 1 119 830.5 0.1517 52 16 2.460 8.277 12.123 43 2 194 827.0 0.0786 60 25 2.506 16.942 3.327 44 1 163 1134.5 0.0236 111 27 2.562 6.644 29.678 45 1 178 827.0 0.0786 67 25 2.648 16.942 3.327 46 1 194 1469.3 0.0432 81 21 2.811 23.067 3.188 47 1 149 1105.9 0.0172 165 29 2.814 18.516 3.725 48 2 193 827.0 0.0786 83 23 2.832 16.942 3.327 49 2 165 827.0 0.0786 108 23 3.230 16.942 3.327 50 1 164 971.6 0.0274 174 29 3.261 6.448 26.987 51 1 149 827.0 0.0786 111 25 3.408 16.942 3.327 52 2 185 827.0 0.0786 136 23 3.625 16.942 3.327 53 1 149 1139.7 0.0208 272 25 3.683 6.347 32.671 54 1 150 827.0 0.0786 137 25 3.786 16.942 3.327 55 1 153 827.0 0.0786 137 25 3.786 16.942 3.327 56 1 151 827.0 0.0786 137 25 3.786 16.942 3.327 57 1 149 1134.5 0.0236 251 27 3.852 6.644 29.678 58 1 164 1030.3 0.0667 132 30 4.242 8.015 18.516 59 1 143 827.0 0.0786 228 25 4.885 16.942 3.327 60 1 145 827.0 0.0786 280 25 5.413 16.942 3.327 [Pair 1/60] vol=288.8 ų, spg=139, dims= 5.234 10.540: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] ID 1-3: * 8 3 139 I4/mmm 6.53 2b 4e 2a , vol=288.8 ų 0.291, -3.396, 0.035, 0.023 ID 2-4: * 8 3 139 I4/mmm 6.53 2b 4e 2a , vol=288.8 ų 0.290, -3.396, 0.035, 0.093 ID 3-9: * 8 3 139 I4/mmm 6.53 2b 4e 2a , vol=288.8 ų 0.290, -3.396, 0.035, 0.093 ID 4-10: * 8 3 139 I4/mmm 6.53 2b 4e 2a , vol=288.8 ų 0.291, -3.396, 0.035, 0.023 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] ID 5-1: * 8 2 139 I4/mmm 6.53 2a 4d 2b , vol=288.8 ų 0.988, -4.740, 0.000, 0.000 3.477, 0.999, 0.011, 0.1, 10.8s [best-energy-ok] Metrics: Wr=3.4767, R2=0.9988, Chi2=0.0109, score=0.1053, accepted=True, E=-4.7404, dE=0.0000 Final refinement results: Wr=3.4767, R2=0.9988, Chi2=0.0109 Best structure saved to 0510/cifs/Match_PmPr3_139.cif Accepted solution: spg=139, Wr=3.4767, R2=0.9988, Chi2=0.0109, score=0.1053, E=-4.7404, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 2/60] vol=216.5 ų, spg=139, dims= 3.702 15.803: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] ID 6-3: * 8 3 139 I4/mmm 8.71 2b 4e 2a , vol=216.5 ų 0.762, -3.469, 0.097, 0.073 ID 7-4: * 8 3 139 I4/mmm 8.71 2b 4e 2a , vol=216.5 ų 0.753, -3.518, 0.097, 0.040 ID 8-5: * 8 3 139 I4/mmm 8.71 2b 4e 2a , vol=216.5 ų 0.753, -3.518, 0.097, 0.005 ID 9-6: * 8 3 139 I4/mmm 8.71 2b 4e 2a , vol=216.5 ų 0.766, -3.469, 0.098, 0.099 ID 10-7: * 8 3 139 I4/mmm 8.71 2b 4e 2a , vol=216.5 ų 0.766, -3.469, 0.098, 0.099 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: 2m 36.9s 2) Structure inference: 1m 09.1s Total: 3m 46.0s Best solution: spg=139, Wr=3.4767, R2=0.9988, Chi2=0.0109, score=0.1053, E=-4.7404, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1053