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PPdTm_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPPdTm
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9988
Chi20.0289
Rwp/Wr3.3998
Statusaccepted
Valid Structures42
Candidates228
Total Time27m 08.3s
Search Details
Phase 1 SGs112
Phase 2 Pairs68
Refined Structures39
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
31 3 64 840.7 0.0025 243 7 0.217 7.949 13.694 7.723 32 3 59 420.4 0.0025 237 19 0.238 7.949 6.849 7.722 33 10 6 210.2 0.0019 1146 10 0.244 3.974 7.727 7.916 59.870 34 3 59 420.4 0.0025 252 19 0.245 6.849 7.949 7.722 35 1 61 840.7 0.0025 162 15 0.248 13.694 7.723 7.949 36 1 61 840.7 0.0025 162 15 0.248 7.949 13.694 7.723 37 1 61 840.7 0.0025 162 15 0.248 7.723 7.949 13.694 38 3 54 420.9 0.0065 180 13 0.255 6.849 3.973 15.468 39 1 40 840.8 0.0020 216 15 0.261 3.975 15.445 13.697 40 1 19 420.9 0.0063 144 18 0.261 3.973 15.468 6.849 41 1 61 840.8 0.0017 186 22 0.271 13.697 15.445 3.975 42 1 61 840.8 0.0017 186 22 0.271 15.445 3.975 13.697 43 1 61 840.8 0.0017 186 22 0.271 3.975 13.697 15.445 44 3 64 840.8 0.0021 279 12 0.275 13.697 15.445 3.975 45 6 57 420.4 0.0025 360 17 0.278 7.722 6.849 7.949 46 4 10 210.7 0.0126 336 10 0.284 6.860 3.974 10.343 48.340 47 3 63 840.5 0.0011 414 15 0.290 7.946 15.445 6.849 48 3 63 840.7 0.0025 375 10 0.316 7.949 13.694 7.723 49 10 6 210.4 0.0037 1230 9 0.316 3.978 6.848 8.694 62.660 50 3 63 840.8 0.0020 387 15 0.349 13.697 15.445 3.975 51 6 57 420.9 0.0065 396 14 0.390 3.973 15.468 6.849 52 1 11 423.0 0.0228 120 21 0.431 7.993 13.697 3.867 87.700 53 3 186 420.2 0.0365 189 13 0.519 7.924 7.727 54 6 62 840.5 0.0009 1296 25 0.600 15.445 6.849 7.946 55 6 62 840.5 0.0010 1260 27 0.633 15.445 7.946 6.849 56 10 6 210.7 0.0126 1686 10 0.636 6.860 3.974 10.343 48.340 57 6 62 840.5 0.0010 1260 28 0.645 6.849 7.946 15.445 58 1 40 825.7 0.0548 180 8 0.669 7.722 7.962 13.429 59 6 62 840.7 0.0023 990 19 0.670 7.949 13.694 7.723 60 6 62 840.8 0.0015 1206 23 0.673 15.445 13.697 3.975 61 6 62 840.8 0.0015 1206 24 0.697 3.975 13.697 15.445 62 3 63 825.7 0.0548 231 8 0.758 13.429 7.962 7.722 63 6 62 840.7 0.0024 1206 22 0.797 7.723 7.949 13.694 64 6 62 840.7 0.0024 1206 22 0.797 13.694 7.949 7.723 65 3 13 423.0 0.0228 423 21 0.809 7.993 13.697 3.867 87.700 66 6 62 840.8 0.0014 1566 27 0.815 15.445 3.975 13.697 67 4 14 423.0 0.0228 483 21 0.864 7.993 13.697 3.867 87.700 68 9 10 423.0 0.0228 990 21 1.238 7.993 13.697 3.867 87.700 [Pair 1/68] vol=210.1 ų, spg=33, dims= 6.849 7.722 3.973: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.849, -5.959, 0.113, 0.081 58.238, 0.644, 8.485, -24.0, 41.9s [best-energy-ok] ID 2-2: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.795, -5.869, 0.081, 0.096 83.388, 0.270, 17.396, -36.4, 7.5s ID 3-3: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.900, -5.817, 0.096, 0.081 54.002, 0.694, 7.296, -22.0, 14.7s ID 4-4: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.854, -5.959, 0.113, 0.099 57.686, 0.651, 8.325, -23.8, 52.0s [best-energy-ok] ID 5-7: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.801, -5.809, 0.114, 0.078 69.502, 0.493, 12.085, -29.5, 20.6s ID 6-8: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.295, 0.002, 0.082 99.367, -0.037, 24.702, -44.7, 3.0s ID 7-9: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.855, -5.958, 0.106, 0.068 59.038, 0.634, 8.720, -24.4, 26.2s ID 8-10: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.087 89.958, 0.150, 20.246, -39.8, 3.2s ID 9-11: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.072 33.469, 0.882, 2.802, -12.6, 3.6s [best-energy-ok] ID 10-12: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.990, -6.296, 0.002, 0.087 63.180, 0.581, 9.986, -26.4, 3.6s ID 11-13: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.083 3.578, 0.999, 0.032, 0.1, 3.4s [best-energy-ok] ID 12-14: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.085 3.401, 0.999, 0.029, 0.1, 3.6s [best-energy-ok] ID 13-15: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.989, -6.295, 0.001, 0.072 16.040, 0.973, 0.644, -5.1, 3.2s ID 14-16: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.989, -6.296, 0.002, 0.095 3.440, 0.999, 0.030, 0.1, 3.6s ID 15-17: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.857, -5.958, 0.108, 0.060 58.348, 0.643, 8.517, -24.1, 34.6s ID 16-18: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.727, -5.921, 0.089, 0.068 83.309, 0.271, 17.364, -36.4, 4.2s ID 17-19: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.854, -5.950, 0.096, 0.281 64.024, 0.570, 10.255, -26.8, 17.0s ID 18-20: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.990, -6.295, 0.002, 0.085 3.400, 0.999, 0.029, 0.1, 4.1s [best-energy-ok] ID 19-21: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.724, -5.922, 0.089, 0.075 83.366, 0.270, 17.388, -36.4, 3.3s ID 20-22: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.844, -5.959, 0.112, 0.071 59.498, 0.628, 8.857, -24.6, 20.0s ID 21-23: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.727, -5.921, 0.087, 0.080 83.654, 0.265, 17.508, -36.6, 2.0s ID 22-24: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.069 12.073, 0.985, 0.365, -3.4, 2.9s Refinement failed; continuing search without refined metrics. ID 23-25: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.836, -5.804, 0.093, 0.055 [refine-failed] ID 24-26: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.853, -5.956, 0.103, 0.077 61.404, 0.604, 9.433, -25.5, 44.0s ID 25-27: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.812, -5.620, 0.068, 0.075 61.989, 0.597, 9.613, -25.8, 4.6s ID 26-28: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.854, -5.957, 0.105, 0.078 60.589, 0.615, 9.184, -25.2, 32.0s ID 27-29: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.990, -6.296, 0.002, 0.085 100.000, -0.551, 36.956, -48.2, 4.3s ID 28-30: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.990, -6.296, 0.001, 0.095 100.000, -0.240, 29.542, -46.3, 4.4s ID 29-31: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.833, -5.740, 0.122, 0.081 59.235, 0.632, 8.778, -24.5, 41.3s ID 30-32: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.722, -5.921, 0.089, 0.055 83.387, 0.270, 17.396, -36.4, 4.3s ID 31-33: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.989, -6.296, 0.002, 0.093 42.056, 0.814, 4.425, -16.5, 4.3s ID 32-35: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.877, -5.957, 0.114, 0.069 53.110, 0.704, 7.057, -21.6, 49.5s ID 33-36: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.989, -6.296, 0.002, 0.057 55.638, 0.675, 7.745, -22.8, 5.0s ID 34-37: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.444, -4.432, 0.264, 0.079 ID 35-39: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.651, -5.822, 0.120, 0.201 ID 36-40: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.989, -6.296, 0.002, 0.085 3.439, 0.999, 0.030, 0.1, 4.9s ID 37-41: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.840, -5.803, 0.093, 0.078 61.037, 0.609, 9.321, -25.4, 17.3s ID 38-42: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.720, -5.921, 0.091, 0.075 83.326, 0.271, 17.371, -36.4, 3.9s ID 39-43: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.894, -5.787, 0.056, 0.089 58.456, 0.641, 8.549, -24.1, 15.8s ID 40-44: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.789, -5.682, 0.116, 0.078 79.965, 0.329, 15.998, -34.7, 3.7s ID 41-45: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.988, -6.296, 0.002, 0.099 83.385, 0.270, 17.395, -36.4, 3.9s ID 42-49: * 12 12 33 Pna21 9.68 4a 4a 4a , vol=210.1 ų 0.895, -5.786, 0.061, 0.080 57.746, 0.650, 8.342, -23.8, 6.8s Metrics: Wr=3.3998, R2=0.9988, Chi2=0.0289, score=0.1325, accepted=True, E=-6.2954, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.3998, R2=0.9988, Chi2=0.0289 Best structure saved to 0510/cifs/Match_PPdTm_33.cif Accepted solution: spg=33, Wr=3.3998, R2=0.9988, Chi2=0.0289, score=0.1325, E=-6.2954, dE=0.0007, Good fit found early: spg=33, R2=0.9988, Chi2=0.0289, dE_global=0.0007. Stopping search after pair 1/68 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 49.4s 2) Structure inference: 15m 18.9s Total: 27m 08.3s Best solution: spg=33, Wr=3.3998, R2=0.9988, Chi2=0.0289, score=0.1325, E=-6.2954, dE=0.0007, Return best result in spg=33. Best inferred-SG score observed: 0.1325