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B2CCePd2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CCePd2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9984
Chi20.0159
Rwp/Wr3.9061
Statusaccepted
Valid Structures10
Candidates403
Total Time14m 20.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs142
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
78 4 35 334.1 0.0341 144 14 1.903 11.518 10.681 2.716 79 4 35 334.1 0.0341 152 14 1.955 10.681 11.518 2.716 80 4 65 334.1 0.0341 160 14 2.006 11.518 10.681 2.716 81 4 65 334.1 0.0341 176 14 2.103 10.681 11.518 2.716 82 1 61 651.8 0.0081 156 27 2.123 4.842 12.605 10.681 83 1 61 651.8 0.0081 156 27 2.123 10.681 4.842 12.605 84 1 61 651.8 0.0081 156 27 2.123 12.605 10.681 4.842 85 1 59 471.7 0.0140 390 9 2.128 3.841 3.841 31.970 86 1 19 333.5 0.0266 216 15 2.177 3.841 31.970 2.716 87 4 35 333.5 0.0351 312 8 2.192 3.841 31.970 2.716 88 1 61 651.8 0.0081 156 29 2.197 12.605 4.842 10.681 89 1 61 651.8 0.0081 156 29 2.197 10.681 12.605 4.842 90 1 61 651.8 0.0081 156 29 2.197 4.842 10.681 12.605 91 1 61 628.9 0.0108 186 21 2.268 3.841 21.314 7.683 92 1 61 628.9 0.0108 186 21 2.268 7.683 3.841 21.314 93 1 61 628.9 0.0108 186 21 2.268 21.314 7.683 3.841 94 1 61 628.7 0.0161 186 16 2.337 5.431 5.432 21.314 95 1 61 628.7 0.0161 186 16 2.337 5.431 21.314 5.432 96 1 61 628.7 0.0161 186 16 2.337 21.314 5.431 5.432 97 4 38 333.5 0.0351 356 8 2.341 2.716 31.970 3.841 98 4 65 333.5 0.0505 160 14 2.343 3.841 10.657 8.148 99 1 59 444.6 0.0946 66 17 2.448 21.314 5.432 3.841 100 4 65 333.5 0.0351 496 8 2.763 3.841 31.970 2.716 101 1 59 445.5 0.0400 150 20 2.828 7.679 5.432 10.681 102 4 62 314.4 0.0115 492 25 2.904 21.314 3.841 3.841 103 1 59 445.5 0.0400 162 20 2.939 5.432 7.679 10.681 104 4 38 333.5 0.0505 260 14 2.987 8.148 10.657 3.841 105 1 61 668.3 0.0209 150 27 3.083 6.655 10.681 9.401 106 1 61 668.3 0.0209 150 27 3.083 10.681 9.401 6.655 107 1 61 668.3 0.0209 150 27 3.083 9.401 6.655 10.681 108 4 35 333.5 0.0505 280 14 3.100 10.657 3.841 8.148 109 4 38 334.1 0.0341 392 14 3.139 2.716 11.518 10.681 110 4 38 334.1 0.0341 412 14 3.218 2.716 10.681 11.518 111 1 61 668.3 0.0214 150 29 3.221 6.655 9.401 10.681 112 1 61 668.3 0.0214 150 29 3.221 10.681 6.655 9.401 113 1 61 668.3 0.0214 150 29 3.221 9.401 10.681 6.655 114 2 38 445.5 0.0400 208 20 3.330 10.681 7.679 5.432 115 4 35 333.5 0.0505 336 14 3.396 3.841 10.657 8.148 116 2 38 445.5 0.0400 224 20 3.456 10.681 5.432 7.679 117 4 62 333.5 0.0274 672 12 3.503 2.716 3.841 31.970 118 4 38 333.5 0.0505 400 14 3.705 8.148 3.841 10.657 119 4 38 333.5 0.0351 916 8 3.755 2.716 3.841 31.970 120 1 59 444.6 0.0946 162 17 3.835 5.432 21.314 3.841 121 4 21 445.5 0.0400 316 20 4.104 5.432 7.679 10.681 122 4 21 444.6 0.0946 196 17 4.218 21.314 5.432 3.841 123 4 62 628.7 0.0161 656 16 4.388 5.431 21.314 5.432 124 4 62 628.9 0.0108 656 24 4.541 3.841 21.314 7.683 125 4 62 651.8 0.0119 640 23 4.652 4.842 12.605 10.681 126 4 62 651.8 0.0119 672 23 4.767 4.842 10.681 12.605 127 4 62 628.9 0.0108 656 28 4.890 7.683 21.314 3.841 128 1 59 444.6 0.0946 270 17 4.950 5.432 3.841 21.314 129 1 59 444.6 0.0946 282 17 5.059 3.841 5.432 21.314 130 4 62 651.8 0.0119 768 23 5.096 12.605 4.842 10.681 131 4 62 651.8 0.0119 768 23 5.096 10.681 4.842 12.605 132 4 62 628.7 0.0161 912 16 5.174 5.431 5.432 21.314 133 4 62 628.7 0.0161 912 16 5.174 21.314 5.431 5.432 134 4 62 628.9 0.0108 944 29 5.967 7.683 3.841 21.314 135 2 38 444.6 0.0946 404 17 6.056 3.841 21.314 5.432 136 2 38 444.6 0.0946 532 17 6.949 3.841 5.432 21.314 137 4 62 668.3 0.0395 656 22 7.541 6.655 9.401 10.681 138 4 62 668.3 0.0395 704 22 7.812 9.401 6.655 10.681 139 4 62 665.1 0.0413 752 25 8.722 5.417 31.970 3.841 140 4 62 665.1 0.0454 1168 17 9.391 3.841 5.417 31.970 141 4 62 665.1 0.0454 1200 17 9.518 5.417 3.841 31.970 142 4 62 665.1 0.0344 1168 26 10.288 31.970 5.417 3.841 [Pair 1/142] vol=157.5 ų, spg=58, dims= 3.841 3.839 10.681: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['2a'], ['4g']] [Pair 2/142] vol=157.4 ų, spg=139, dims= 3.839 10.681: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['2a'], ['4d']] ID 1-4: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.984, -6.971, 0.002, 0.484 3.906, 0.998, 0.016, -0.1, 11.1s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.984, -6.972, 0.000, 0.067 3.906, 0.998, 0.016, -0.1, 1.7s ID 3-6: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.974, -0.054, 0.200, 0.019 4.370, 0.998, 0.020, -0.3, 3.3s ID 4-7: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.974, -0.054, 0.200, 0.019 4.370, 0.998, 0.020, -0.3, 3.3s ID 5-8: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.984, -6.972, 0.000, 0.067 3.906, 0.998, 0.016, -0.1, 2.0s ID 6-9: * 12 3 139 I4/mmm 8.15 4e 2b 2a 4d , vol=157.4 ų 0.984, -6.971, 0.002, 0.484 3.906, 0.998, 0.016, -0.1, 2.1s Metrics: Wr=3.9061, R2=0.9984, Chi2=0.0159, score=-0.0680, accepted=True, E=-6.9708, dE=0.0016 Final refinement results: Wr=3.9061, R2=0.9984, Chi2=0.0159 Best structure saved to 0510/cifs/Match_B2CCePd2_139.cif Accepted solution: spg=139, Wr=3.9061, R2=0.9984, Chi2=0.0159, score=-0.0680, E=-6.9708, dE=0.0016, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['2a'], ['4e']] ID 7-3: * 12 3 139 I4/mmm 8.15 4d 2b 2a 4e , vol=157.4 ų 0.489, -6.226, 0.119, 0.155 ID 8-4: * 12 3 139 I4/mmm 8.15 4d 2b 2a 4e , vol=157.4 ų 0.489, -6.226, 0.119, 0.046 ID 9-9: * 12 3 139 I4/mmm 8.15 4d 2b 2a 4e , vol=157.4 ų 0.489, -6.226, 0.119, 0.046 ID 10-10: * 12 3 139 I4/mmm 8.15 4d 2b 2a 4e , vol=157.4 ų 0.489, -6.226, 0.119, 0.155 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=139, Wr=3.9061, R2=0.9984, Chi2=0.0159, score=-0.0680, E=-6.9708, dE=0.0016, Good fit found early: spg=139, R2=0.9984, Chi2=0.0159, dE_global=0.0016. Stopping search after pair 2/142 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 41.6s 2) Structure inference: 1m 39.0s Total: 14m 20.6s Best solution: spg=139, Wr=3.9061, R2=0.9984, Chi2=0.0159, score=-0.0680, E=-6.9708, dE=0.0016, Return best result in spg=139. Best inferred-SG score observed: -0.0680