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HgPPd5_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHgPPd5
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9987
Chi20.0198
Rwp/Wr3.5368
Statusaccepted
Valid Structures10
Candidates297
Total Time14m 19.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs139
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
75 3 64 904.9 0.0007 343 8 0.772 7.996 14.162 7.991 76 3 64 904.9 0.0007 343 8 0.772 7.996 7.991 14.162 77 2 58 904.9 0.0007 364 8 0.795 7.996 7.991 14.162 78 4 57 452.4 0.0007 286 24 0.801 7.996 3.995 14.162 79 4 62 452.4 0.0007 286 24 0.801 7.996 14.162 3.995 80 2 35 170.6 0.0373 76 9 0.806 7.958 3.023 7.093 81 2 51 226.6 0.0080 76 27 0.838 3.993 7.093 8.000 82 2 35 170.6 0.0373 84 9 0.847 3.023 7.958 7.093 83 2 38 170.6 0.0373 90 9 0.877 7.093 3.023 7.958 84 2 51 226.6 0.0072 88 29 0.898 8.000 3.993 7.093 85 2 17 226.6 0.0072 90 29 0.908 3.993 7.093 8.000 86 2 51 171.1 0.0224 52 27 0.910 7.987 7.093 3.021 87 2 58 904.9 0.0007 490 8 0.922 7.996 14.162 7.991 88 2 58 904.9 0.0007 490 8 0.922 14.162 7.996 7.991 89 1 29 452.4 0.0018 168 26 0.948 3.995 14.162 7.996 90 2 17 226.6 0.0072 110 29 1.004 8.000 7.093 3.993 91 4 57 452.4 0.0007 438 25 1.011 14.162 7.996 3.995 92 1 31 171.1 0.0224 67 27 1.033 7.987 7.093 3.021 93 2 51 171.1 0.0224 68 27 1.040 3.021 7.093 7.987 94 4 62 452.4 0.0007 495 25 1.074 7.996 3.995 14.162 95 1 31 171.1 0.0224 87 27 1.177 3.021 7.093 7.987 96 2 17 171.1 0.0224 88 27 1.184 3.021 7.093 7.987 97 2 54 453.0 0.0086 112 17 1.186 7.987 7.093 7.996 98 2 59 171.1 0.0224 90 27 1.197 3.021 7.987 7.093 99 2 59 171.1 0.0224 90 27 1.197 7.987 3.021 7.093 100 1 65 411.7 0.0305 60 14 1.257 11.342 9.089 3.993 101 1 65 411.7 0.0305 60 14 1.257 9.089 11.342 3.993 102 2 17 171.1 0.0224 104 27 1.287 7.093 7.987 3.021 103 1 29 453.0 0.0086 147 17 1.359 7.987 7.093 7.996 104 6 62 904.9 0.0007 1092 8 1.377 7.996 14.162 7.991 105 4 57 452.4 0.0018 398 26 1.458 14.162 3.995 7.996 106 6 62 904.9 0.0007 1274 8 1.487 14.162 7.996 7.991 107 6 62 904.9 0.0007 1274 8 1.487 7.996 7.991 14.162 108 2 135 903.9 0.0039 168 26 1.832 7.993 14.147 109 4 57 453.0 0.0086 308 17 1.967 7.093 7.987 7.996 110 1 31 218.0 0.0805 102 19 2.029 6.959 14.185 2.209 111 1 19 411.7 0.0305 161 14 2.058 11.342 9.089 3.993 112 1 29 411.7 0.0305 161 14 2.058 9.089 11.342 3.993 113 1 33 411.7 0.0305 161 14 2.058 9.089 11.342 3.993 114 1 33 411.7 0.0305 161 14 2.058 3.993 9.089 11.342 115 2 51 218.0 0.0805 120 18 2.145 2.209 6.959 14.185 116 1 31 218.0 0.0805 122 19 2.219 2.209 14.185 6.959 117 1 31 233.4 0.0756 106 26 2.425 4.584 14.185 3.589 118 2 17 218.0 0.0794 136 21 2.444 2.209 14.185 6.959 119 2 51 218.0 0.0794 136 21 2.444 6.959 2.209 14.185 120 1 31 233.4 0.0756 111 26 2.481 3.589 14.185 4.584 121 2 59 218.0 0.0805 156 19 2.509 2.209 6.959 14.185 122 2 59 218.0 0.0805 156 19 2.509 6.959 2.209 14.185 123 2 17 218.0 0.0805 152 21 2.598 6.959 14.185 2.209 124 1 33 411.7 0.0292 161 24 2.612 3.993 11.342 9.089 125 2 51 233.4 0.0702 124 28 2.640 3.589 4.584 14.185 126 1 33 411.7 0.0292 161 25 2.664 11.342 9.089 3.993 127 1 29 411.7 0.0292 161 26 2.714 11.342 9.089 3.993 128 2 51 233.4 0.0790 128 27 2.762 4.584 3.589 14.185 129 2 17 233.4 0.0668 142 29 2.815 4.584 14.185 3.589 130 2 17 233.4 0.0756 138 28 2.867 3.589 14.185 4.584 131 4 62 411.7 0.0305 320 14 2.902 3.993 11.342 9.089 132 2 59 233.4 0.0756 154 26 2.922 4.584 3.589 14.185 133 2 59 233.4 0.0756 154 26 2.922 3.589 4.584 14.185 134 4 57 411.7 0.0305 404 14 3.261 11.342 9.089 3.993 135 4 62 411.7 0.0305 472 14 3.524 9.089 3.993 11.342 136 2 135 837.4 0.0309 240 14 3.603 14.185 4.162 137 4 62 411.7 0.0292 358 24 3.895 3.993 9.089 11.342 138 4 57 411.7 0.0292 392 26 4.236 9.089 11.342 3.993 139 4 62 411.7 0.0292 472 25 4.561 11.342 3.993 9.089 [Pair 1/139] vol=113.0 ų, spg=123, dims= 3.995 7.082: 4 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1a'], ['4i', '1b']] ID 1-3: * 7 3 123 P4/mmm 11.22 1d 1a 4i 1b , vol=113.0 ų 0.988, -4.896, 0.001, 0.012 3.537, 0.999, 0.020, 0.1, 9.9s [best-energy-ok] ID 2-4: * 7 3 123 P4/mmm 11.22 1d 1a 4i 1b , vol=113.0 ų 0.988, -4.896, 0.001, 0.012 3.537, 0.999, 0.020, 0.1, 2.0s ID 3-6: * 7 3 123 P4/mmm 11.22 1d 1a 4i 1b , vol=113.0 ų 0.988, -4.896, 0.001, 0.062 3.537, 0.999, 0.020, 0.1, 2.1s ID 4-7: * 7 3 123 P4/mmm 11.22 1d 1a 4i 1b , vol=113.0 ų 0.988, -4.896, 0.001, 0.062 3.537, 0.999, 0.020, 0.1, 2.2s Metrics: Wr=3.5368, R2=0.9987, Chi2=0.0198, score=0.0794, accepted=True, E=-4.8959, dE=0.0000 Final refinement results: Wr=3.5368, R2=0.9987, Chi2=0.0198 Best structure saved to 0510/cifs/Match_HgPPd5_123.cif Accepted solution: spg=123, Wr=3.5368, R2=0.9987, Chi2=0.0198, score=0.0794, E=-4.8959, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 4 structures have been explored WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1d'], ['4i', '1b']] ID 5-3: * 7 3 123 P4/mmm 11.22 1a 1d 4i 1b , vol=113.0 ų 0.842, -4.545, 0.061, 0.003 58.536, 0.650, 5.426, -23.5, 5.0s ID 6-4: * 7 3 123 P4/mmm 11.22 1a 1d 4i 1b , vol=113.0 ų 0.842, -4.545, 0.061, 0.003 58.536, 0.650, 5.426, -23.5, 4.9s ID 7-6: * 7 3 123 P4/mmm 11.22 1a 1d 4i 1b , vol=113.0 ų 0.842, -4.545, 0.061, 0.027 58.556, 0.649, 5.430, -23.5, 5.0s ID 8-7: * 7 3 123 P4/mmm 11.22 1a 1d 4i 1b , vol=113.0 ų 0.842, -4.545, 0.061, 0.027 58.556, 0.649, 5.430, -23.5, 4.9s Accepted solution: spg=123, Wr=3.5368, R2=0.9987, Chi2=0.0198, score=0.0794, E=-4.8959, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 8 structures have been explored WP #3: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1b'], ['4i', '1d']] ID 9-3: * 7 3 123 P4/mmm 11.22 1a 1b 4i 1d , vol=113.0 ų 0.787, -4.453, 0.071, 0.081 58.281, 0.653, 5.379, -23.4, 5.0s ID 10-4: * 7 3 123 P4/mmm 11.22 1a 1b 4i 1d , vol=113.0 ų 0.787, -4.453, 0.071, 0.081 58.281, 0.653, 5.379, -23.4, 5.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=123, Wr=3.5368, R2=0.9987, Chi2=0.0198, score=0.0794, E=-4.8959, dE=0.0000, Good fit found early: spg=123, R2=0.9987, Chi2=0.0198, dE_global=0.0000. Stopping search after pair 1/139 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.4s 2) Structure inference: 1m 48.6s Total: 14m 19.1s Best solution: spg=123, Wr=3.5368, R2=0.9987, Chi2=0.0198, score=0.0794, E=-4.8959, dE=0.0000, Return best result in spg=123. Best inferred-SG score observed: 0.0794