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PrSbSe_14
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPrSbSe
Crystal Systemmonoclinic
Input SG14
Solved SG31
R20.9946
Chi20.1215
Rwp/Wr7.2211
Statusbest_result
Valid Structures26
Candidates368
Total Time31m 25.0s
Search Details
Phase 1 SGs61
Phase 2 Pairs94
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
38 4 6 167.6 0.0045 312 16 0.241 9.236 4.249 4.270 89.960 39 7 26 335.4 0.0006 495 28 0.243 9.248 4.248 8.538 40 6 38 670.8 0.0004 594 15 0.243 9.248 8.538 8.496 41 3 59 670.8 0.0006 354 19 0.244 8.538 18.495 4.248 42 6 57 670.8 0.0006 372 19 0.250 4.248 8.538 18.495 43 4 51 335.4 0.0018 222 26 0.250 18.484 4.249 4.271 44 4 6 168.0 0.0054 384 12 0.253 12.585 4.269 4.251 47.380 45 3 18 335.4 0.0018 264 26 0.273 4.271 4.249 18.484 46 6 57 670.8 0.0006 492 19 0.287 4.248 18.495 8.538 47 6 38 670.8 0.0006 624 19 0.323 4.248 18.495 8.538 48 4 8 332.8 0.0186 306 5 0.353 5.990 6.024 10.947 57.400 49 10 12 332.8 0.0186 324 5 0.363 5.990 6.024 10.947 57.400 50 4 6 167.5 0.0259 240 12 0.373 4.250 9.223 6.029 45.120 51 6 38 670.8 0.0006 924 19 0.394 4.248 8.538 18.495 52 7 26 335.4 0.0018 870 26 0.496 4.249 4.271 18.484 53 4 12 675.8 0.0323 672 5 0.929 7.828 3.381 25.536 89.180 54 3 8 675.8 0.0323 804 5 1.017 7.828 3.381 25.536 89.180 55 3 59 1089.7 0.0147 351 22 1.218 35.719 5.046 6.045 56 7 15 916.8 0.0178 1002 8 1.276 6.113 25.066 6.072 80.190 57 4 12 681.9 0.0304 630 12 1.298 7.070 4.652 23.696 61.030 58 3 59 1093.9 0.0174 342 23 1.316 35.984 6.024 5.046 59 3 8 681.9 0.0304 768 12 1.433 7.070 4.652 23.696 61.030 60 6 55 1093.9 0.0267 594 15 1.682 6.024 5.046 35.984 61 6 55 1093.9 0.0267 594 15 1.682 5.046 6.024 35.984 62 3 59 1190.5 0.0206 567 19 1.727 18.515 5.046 12.741 63 5 62 1089.7 0.0199 750 16 1.729 6.045 35.719 5.046 64 6 38 1089.9 0.0315 900 9 1.746 35.719 6.045 5.047 65 6 38 1089.9 0.0315 930 9 1.775 35.719 5.047 6.045 66 3 44 1083.3 0.0322 444 20 1.788 15.101 11.927 6.015 67 3 44 1083.3 0.0322 474 20 1.847 15.101 6.015 11.927 68 5 62 1093.9 0.0102 1272 19 1.869 35.984 6.024 5.046 69 3 59 1083.3 0.0322 513 20 1.922 15.101 11.927 6.015 70 5 62 1093.9 0.0268 750 16 1.952 5.046 35.984 6.024 71 3 44 1083.3 0.0322 540 20 1.972 11.927 15.101 6.015 72 5 62 1093.9 0.0108 1290 20 1.981 35.984 5.046 6.024 73 3 59 1083.3 0.0322 558 20 2.004 15.101 6.015 11.927 74 3 59 846.9 0.0464 819 13 2.027 6.024 5.081 27.668 75 3 59 1190.5 0.0206 783 19 2.030 12.741 5.046 18.515 76 3 59 846.9 0.0464 837 13 2.049 5.081 6.024 27.668 77 3 44 1083.3 0.0322 594 20 2.068 11.927 6.015 15.101 78 3 59 1083.3 0.0322 621 20 2.115 11.927 15.101 6.015 79 3 59 1190.5 0.0206 918 19 2.198 5.046 18.515 12.741 80 3 59 1089.7 0.0147 1161 22 2.215 5.046 35.719 6.045 81 3 44 1083.3 0.0322 690 20 2.229 6.015 15.101 11.927 82 3 59 1093.9 0.0083 1395 30 2.246 6.024 5.046 35.984 83 3 59 1083.3 0.0322 702 20 2.248 11.927 6.015 15.101 84 3 59 1190.5 0.0206 972 19 2.261 5.046 12.741 18.515 85 3 59 1093.9 0.0083 1422 30 2.267 5.046 6.024 35.984 86 3 44 1083.3 0.0322 714 20 2.267 6.015 11.927 15.101 87 3 59 1093.9 0.0174 1125 23 2.386 6.024 35.984 5.046 88 3 59 1083.3 0.0322 801 20 2.402 6.015 15.101 11.927 89 6 46 1083.3 0.0352 924 16 2.404 11.927 15.101 6.015 90 3 59 1083.3 0.0322 837 20 2.455 6.015 11.927 15.101 91 5 62 1093.9 0.0191 1272 21 2.523 5.046 6.024 35.984 92 6 46 1083.3 0.0352 1074 16 2.591 6.015 15.101 11.927 93 6 55 1093.9 0.0119 2160 21 2.720 5.046 35.984 6.024 94 6 55 1093.9 0.0119 2160 21 2.720 35.984 5.046 6.024 [Pair 1/94] vol=167.7 ų, spg=31, dims= 4.248 9.248 4.269: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 1-2: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.951, -4.325, 0.028, 0.071 19.473, 0.961, 0.884, -6.5, 18.4s [best-energy-ok] ID 2-3: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.917, -5.186, 0.006, 0.095 73.966, 0.432, 12.751, -31.5, 11.4s ID 3-5: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.841, -4.356, 0.049, 0.094 67.704, 0.524, 10.683, -28.4, 50.0s ID 4-8: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.790, -4.858, 0.055, 0.085 67.360, 0.529, 10.575, -28.3, 3.7s ID 5-9: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.990, -5.542, 0.003, 0.074 7.226, 0.995, 0.122, -1.4, 6.0s [best-energy-ok] ID 6-10: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.990, -5.541, 0.003, 0.082 7.311, 0.994, 0.125, -1.5, 7.6s ID 7-11: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.918, -5.187, 0.004, 0.077 73.475, 0.439, 12.582, -31.2, 4.9s ID 8-12: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.991, -5.541, 0.003, 0.099 7.328, 0.994, 0.125, -1.5, 5.1s ID 9-13: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.959, -4.324, 0.032, 0.154 9.010, 0.992, 0.189, -2.2, 6.5s ID 10-15: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.963, -4.325, 0.024, 0.075 8.885, 0.992, 0.184, -2.1, 7.2s ID 11-16: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.774, -4.269, 0.049, 0.074 ID 12-18: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.991, -5.542, 0.003, 0.076 7.324, 0.994, 0.125, -1.5, 6.2s ID 13-20: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.991, -5.542, 0.003, 0.063 7.223, 0.995, 0.122, -1.4, 5.8s [best-energy-ok] ID 14-21: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.746, -5.183, 0.036, 0.091 72.941, 0.447, 12.400, -31.0, 14.7s ID 15-23: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.955, -4.325, 0.026, 0.080 11.055, 0.987, 0.285, -3.0, 8.2s ID 16-24: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.918, -5.184, 0.003, 0.177 72.805, 0.449, 12.354, -30.9, 6.9s ID 17-27: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.700, -5.351, 0.007, 0.072 ID 18-28: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.990, -5.542, 0.004, 0.055 7.321, 0.994, 0.125, -1.5, 6.0s ID 19-29: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.764, -3.958, 0.060, 0.085 ID 20-30: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.990, -5.541, 0.003, 0.073 7.309, 0.994, 0.125, -1.5, 5.1s ID 21-31: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.990, -5.541, 0.003, 0.097 7.221, 0.995, 0.122, -1.4, 6.3s [best-energy-ok] ID 22-35: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.618, 3.408, 0.017, 0.325 ID 23-36: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.918, -5.186, 0.007, 0.071 74.320, 0.426, 12.873, -31.7, 5.9s ID 24-37: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.818, -4.355, 0.055, 0.088 68.096, 0.518, 10.807, -28.6, 13.6s ID 25-38: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų 0.746, -5.183, 0.036, 0.086 72.837, 0.449, 12.364, -30.9, 13.7s ID 26-40: * 6 9 31 Pmn21 6.77 2a 2a 2a , vol=167.7 ų nan, -1.219, 0.000, 0.000 Metrics: Wr=7.2211, R2=0.9946, Chi2=0.1215, score=-1.4209, accepted=False, E=-5.5405, dE=0.0012 Final refinement results: Wr=7.2211, R2=0.9946, Chi2=0.1215 Best structure saved to 0518/cifs/Match_PrSbSe_31.cif Excellent r2 fit (not strictly accepted: R2=0.9946, Chi2=0.1215, dE_global=0.0012) for spg=31. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/94 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 37.4s 2) Structure inference: 14m 47.7s Total: 31m 25.0s No acceptance; return best result in spg=31 Best inferred-SG score observed: -1.4209