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Nb6RbSe8_147
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNb6RbSe8
Crystal Systemtrigonal
Input SG147
Solved SG147
R20.9985
Chi20.0221
Rwp/Wr3.8374
Statusaccepted
Valid Structures48
Candidates70
Total Time51m 45.9s
Search Details
Phase 1 SGs123
Phase 2 Pairs61
Refined Structures31
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
43 1 53 883.2 0.0124 108 18 0.447 9.709 8.879 10.244 44 1 59 883.2 0.0124 126 18 0.483 10.244 9.709 8.879 45 1 59 883.2 0.0124 132 18 0.494 9.709 10.244 8.879 46 2 12 864.3 0.0174 186 10 0.507 7.411 17.800 8.364 51.570 47 1 190 1490.9 0.0051 168 22 0.558 10.251 16.381 48 2 12 659.2 0.0653 162 8 0.634 8.995 21.284 3.488 80.810 49 2 12 702.9 0.0340 195 11 0.638 13.604 17.800 3.530 55.320 50 2 12 659.2 0.0653 180 8 0.668 10.466 21.284 3.488 58.040 51 1 60 1248.2 0.0062 240 26 0.716 7.250 9.695 17.758 52 1 60 1411.7 0.0051 282 26 0.762 6.828 23.284 8.879 53 1 60 1248.2 0.0083 238 26 0.802 9.695 7.250 17.758 54 1 60 1248.2 0.0083 248 26 0.821 9.695 17.758 7.250 55 2 12 877.9 0.0423 180 14 0.837 6.763 27.694 5.460 59.140 56 1 60 1248.2 0.0090 240 28 0.863 17.758 9.695 7.250 57 1 60 1496.4 0.0074 268 28 0.923 21.842 9.718 7.050 58 1 60 1496.4 0.0088 280 27 0.994 9.718 21.842 7.050 59 1 60 1316.7 0.0197 273 21 1.125 4.662 14.545 19.418 60 1 60 1477.6 0.0138 304 24 1.165 28.979 10.200 4.999 61 1 60 1477.6 0.0141 322 24 1.208 10.200 28.979 4.999 [Pair 1/61] vol=320.7 ų, spg=164, dims= 10.251 3.524: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['6i'], ['1b'], ['6i', '2d']] ID 1-5: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.705, -6.059, 0.088, 0.069 77.013, 0.382, 8.888, -32.0, 8.1s [best-energy-ok] ID 2-12: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.835, -5.003, 0.014, 0.096 65.338, 0.555, 6.397, -26.6, 10.8s ID 3-14: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.764, -5.611, 0.137, 0.089 70.061, 0.489, 7.356, -28.8, 18.9s ID 4-15: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.670, -5.095, 0.136, 0.099 ID 5-16: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.708, -6.058, 0.088, 0.090 77.023, 0.382, 8.890, -32.0, 3.7s ID 6-20: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.769, -5.610, 0.134, 0.151 69.549, 0.496, 7.248, -28.5, 24.9s ID 7-22: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.710, -4.983, 0.010, 0.086 ID 8-23: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.783, -4.942, 0.015, 0.097 71.146, 0.473, 7.585, -29.3, 28.4s ID 9-27: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų 0.788, -4.936, 0.012, 0.111 68.069, 0.517, 6.943, -27.8, 15.5s ID 10-30: * 15 7 164 P-3m1 6.60 6i 1b 6i 2d , vol=320.7 ų nan, -1.875, 0.000, 0.000 Metrics: Wr=77.0129, R2=0.3823, Chi2=8.8878, score=-32.0092, accepted=False, E=-6.0590, dE=0.0000 Final refinement results: Wr=77.0129, R2=0.3823, Chi2=8.8878 Best structure saved to 0510/cifs/Match_Nb6RbSe8_164.cif [Pair 2/61] vol=320.7 ų, spg=147, dims= 10.251 3.524: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['6g'], ['1b'], ['6g', '2d']] ID 11-1: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.858, 0.004, 0.065 3.851, 0.998, 0.022, -0.0, 3.9s [best-energy-ok] ID 12-2: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.760, -5.906, 0.037, 0.276 ID 13-3: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.006, 0.088 3.837, 0.998, 0.022, -0.0, 4.0s [best-energy-ok] ID 14-4: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.840, -5.971, 0.012, 0.078 72.080, 0.459, 7.786, -29.7, 8.3s ID 15-5: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.856, 0.005, 0.119 3.850, 0.998, 0.022, -0.0, 4.0s ID 16-12: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.673, -6.248, 0.064, 0.079 ID 17-13: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.858, 0.006, 0.056 3.839, 0.998, 0.022, -0.0, 3.9s ID 18-14: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.839, -5.971, 0.013, 0.091 72.239, 0.457, 7.820, -29.8, 6.9s ID 19-15: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.858, 0.005, 0.092 3.838, 0.998, 0.022, -0.0, 4.3s ID 20-16: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.571, -6.268, 0.042, 0.087 ID 21-17: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.004, 0.077 3.840, 0.998, 0.022, -0.0, 3.9s Refinement failed; continuing search without refined metrics. ID 22-18: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.946, -6.203, 0.021, 0.246 [refine-failed] ID 23-19: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.004, 0.091 3.840, 0.998, 0.022, -0.0, 10.9s Refinement failed; continuing search without refined metrics. ID 24-20: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.945, -6.389, 0.038, 0.066 [refine-failed] ID 25-21: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.858, 0.004, 0.094 3.840, 0.998, 0.022, -0.0, 13.6s ID 26-22: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.878, -5.799, 0.003, 0.089 55.317, 0.681, 4.586, -22.0, 31.2s Refinement failed; continuing search without refined metrics. ID 27-23: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.855, -5.789, 0.024, 0.400 [refine-failed] ID 28-24: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.630, -6.349, 0.078, 0.090 ID 29-25: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.814, -6.012, 0.063, 0.077 67.858, 0.520, 6.900, -27.7, 10.4s ID 30-26: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.696, -6.013, 0.018, 0.093 ID 31-27: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.004, 0.076 3.851, 0.998, 0.022, -0.0, 3.8s ID 32-29: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.834, -5.970, 0.014, 0.074 72.446, 0.453, 7.865, -29.9, 6.1s ID 33-30: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.005, 0.076 3.853, 0.998, 0.022, -0.0, 3.9s ID 34-31: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.845, -5.970, 0.010, 0.271 71.864, 0.462, 7.739, -29.6, 8.5s ID 35-32: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.645, -6.180, 0.072, 0.099 Refinement failed; continuing search without refined metrics. ID 36-33: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.943, -6.389, 0.037, 0.077 [refine-failed] ID 37-35: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.786, -5.837, 0.031, 0.317 68.456, 0.512, 7.022, -28.0, 32.1s ID 38-36: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.842, -5.971, 0.010, 0.096 71.950, 0.461, 7.758, -29.6, 8.2s Refinement failed; continuing search without refined metrics. ID 39-37: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.945, -6.389, 0.038, 0.046 [refine-failed] ID 40-38: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.942, -6.207, 0.016, 0.100 25.476, 0.932, 0.973, -9.0, 26.7s ID 41-39: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.858, 0.005, 0.075 3.839, 0.998, 0.022, -0.0, 4.2s Refinement failed; continuing search without refined metrics. ID 42-40: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.944, -6.389, 0.038, 0.087 [refine-failed] ID 43-41: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.744, -6.416, 0.067, 0.070 87.027, 0.211, 11.350, -36.8, 23.7s ID 44-42: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.005, 0.094 3.850, 0.998, 0.022, -0.0, 3.7s ID 45-43: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.836, -5.971, 0.013, 0.087 72.247, 0.456, 7.822, -29.8, 9.9s ID 46-46: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.549, -6.270, 0.034, 0.093 Refinement failed; continuing search without refined metrics. ID 47-48: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.944, -6.389, 0.037, 0.095 [refine-failed] ID 48-49: * 15 9 147 P-3 6.60 6g 1b 6g 2d , vol=320.7 ų 0.991, -6.857, 0.004, 0.098 3.851, 0.998, 0.022, -0.0, 11.0s Metrics: Wr=3.8374, R2=0.9985, Chi2=0.0221, score=-0.0417, accepted=True, E=-6.8574, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.8374, R2=0.9985, Chi2=0.0221 Best structure saved to 0510/cifs/Match_Nb6RbSe8_147.cif Accepted solution: spg=147, Wr=3.8374, R2=0.9985, Chi2=0.0221, score=-0.0417, E=-6.8574, dE=0.0002, Good fit found early: spg=147, R2=0.9985, Chi2=0.0221, dE_global=0.0002. Stopping search after pair 2/61 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 43.1s 2) Structure inference: 40m 02.8s Total: 51m 45.9s Best solution: spg=147, Wr=3.8374, R2=0.9985, Chi2=0.0221, score=-0.0417, E=-6.8574, dE=0.0002, Return best result in spg=147. Best inferred-SG score observed: -0.0417