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B2MgNi3_181
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2MgNi3
Crystal Systemhexagonal
Input SG181
Solved SG152
R20.9981
Chi20.0226
Rwp/Wr4.2358
Statusaccepted
Valid Structures30
Candidates89
Total Time21m 14.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs56
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
26 2 65 361.3 0.0012 160 14 0.435 4.882 17.497 4.230 27 1 175 722.3 0.0004 198 19 0.479 9.764 8.748 28 2 38 361.3 0.0011 331 10 0.516 2.441 17.497 8.459 29 2 38 361.3 0.0012 257 14 0.552 4.230 17.497 4.882 30 2 38 361.3 0.0011 439 10 0.594 2.441 8.459 17.497 31 2 38 361.3 0.0012 413 14 0.699 4.230 4.882 17.497 32 1 65 442.2 0.0467 78 14 1.435 17.487 8.461 2.989 33 1 65 442.2 0.0467 105 14 1.664 8.461 17.487 2.989 34 1 61 442.2 0.0278 162 18 1.891 17.487 8.461 2.989 35 1 61 442.2 0.0278 162 18 1.891 2.989 17.487 8.461 36 1 61 442.2 0.0278 162 18 1.891 8.461 2.989 17.487 37 1 64 884.5 0.0235 194 9 1.983 8.461 5.978 17.487 38 1 50 442.2 0.0467 162 14 2.067 17.487 8.461 2.989 39 1 50 442.2 0.0467 162 14 2.067 8.461 17.487 2.989 40 1 64 884.5 0.0266 200 10 2.221 5.978 8.461 17.487 41 1 42 884.4 0.0787 178 6 2.579 17.487 8.461 5.978 42 1 42 884.4 0.0787 187 6 2.644 8.461 17.487 5.978 43 1 42 884.4 0.0787 187 6 2.644 17.487 5.978 8.461 44 1 42 884.4 0.0787 199 6 2.727 5.978 17.487 8.461 45 3 63 442.2 0.0467 282 14 2.728 17.487 8.461 2.989 46 2 38 442.2 0.0467 315 14 2.883 2.989 17.487 8.461 47 1 42 884.4 0.0787 223 6 2.887 8.461 5.978 17.487 48 1 64 884.9 0.0447 176 13 2.893 17.497 5.978 8.461 49 1 42 884.4 0.0787 226 6 2.906 5.978 8.461 17.487 50 1 64 884.9 0.0447 200 13 3.084 5.978 17.497 8.461 51 1 64 884.5 0.0549 176 13 3.142 17.487 8.461 5.978 52 1 64 884.5 0.0549 194 12 3.177 8.461 17.487 5.978 53 3 62 442.2 0.0467 430 14 3.368 2.989 17.487 8.461 54 2 38 442.2 0.0467 495 14 3.614 2.989 8.461 17.487 55 4 36 442.2 0.0467 543 14 3.785 17.487 8.461 2.989 56 3 62 442.2 0.0467 670 14 4.205 8.461 2.989 17.487 [Pair 1/56] vol=180.6 ų, spg=181, dims= 4.882 8.748: 1 WP choices. WP #1: spg=181, count=1, dof=2, n_wps=4, wyckoff=[['6i'], ['3a'], ['6f', '3d']] ID 1-4: * 18 4 181 P6422 6.12 6i 3a 6f 3d , vol=180.6 ų 0.919, -5.670, 0.035, 0.082 14.709, 0.977, 0.273, -4.5, 10.3s [best-energy-ok] ID 2-11: * 18 4 181 P6422 6.12 6i 3a 6f 3d , vol=180.6 ų 0.919, -5.670, 0.035, 0.082 14.709, 0.977, 0.273, -4.5, 3.6s Metrics: Wr=14.7087, R2=0.9774, Chi2=0.2729, score=-4.4719, accepted=False, E=-5.6700, dE=0.0000 Final refinement results: Wr=14.7087, R2=0.9774, Chi2=0.2729 Best structure saved to 0510/cifs/Match_B2MgNi3_181.cif [Pair 2/56] vol=180.6 ų, spg=187, dims= 4.882 8.748: 1 WP choices. WP #1: spg=187, count=1, dof=5, n_wps=7, wyckoff=[['3k', '3k'], ['1e', '1c', '1b'], ['6l', '3k']] [Pair 3/56] vol=90.3 ų, spg=25, dims= 4.228 8.749 2.441: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1c'], ['1c'], ['1d', '1d', '1c']] WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1a'], ['1a'], ['1c', '1b', '1b']] WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1a'], ['1b'], ['1d', '1d', '1b']] [Pair 4/56] vol=180.6 ų, spg=191, dims= 4.882 8.748: 3 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=5, wyckoff=[['6m'], ['2c', '1a'], ['6j', '3g']] WP #2: spg=191, count=10, dof=2, n_wps=5, wyckoff=[['6l'], ['2d', '1a'], ['6k', '3f']] WP #3: spg=191, count=13, dof=2, n_wps=5, wyckoff=[['6k'], ['2d', '1a'], ['6l', '3f']] [Pair 5/56] vol=180.6 ų, spg=152, dims= 4.882 8.748: 1 WP choices. WP #1: spg=152, count=8, dof=8, n_wps=4, wyckoff=[['6c'], ['3a'], ['6c', '3b']] ID 3-3: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.716, -5.504, 0.004, 0.086 92.756, 0.102, 10.851, -39.1, 1.9s ID 4-5: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.842, -5.514, 0.026, 0.076 57.986, 0.649, 4.241, -23.1, 20.9s ID 5-6: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.547, -5.239, 0.169, 0.041 ID 6-8: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.741, -5.567, 0.028, 0.085 93.402, 0.090, 11.003, -39.4, 1.4s ID 7-9: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.722, -5.391, 0.046, 0.071 85.339, 0.240, 9.185, -35.6, 7.2s ID 8-10: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.696, -5.439, 0.047, 0.080 ID 9-12: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.910, -5.670, 0.037, 0.082 36.905, 0.858, 1.718, -13.8, 4.3s [best-energy-ok] ID 10-13: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.589, -5.373, 0.034, 0.077 ID 11-14: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.825, -5.294, 0.040, 0.089 71.831, 0.462, 6.508, -29.3, 7.3s ID 12-16: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.852, -5.179, 0.129, 0.077 51.310, 0.725, 3.320, -20.1, 4.2s ID 13-19: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.555, -5.331, 0.082, 0.082 ID 14-20: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.715, -5.439, 0.055, 0.098 95.202, 0.054, 11.431, -40.3, 6.4s ID 15-21: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.914, -5.669, 0.033, 0.087 13.545, 0.981, 0.231, -4.0, 5.8s [best-energy-ok] ID 16-22: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.724, -5.391, 0.043, 0.090 85.588, 0.236, 9.239, -35.7, 4.9s ID 17-23: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.537, -5.307, 0.025, 0.090 ID 18-24: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.910, -5.671, 0.036, 0.082 40.491, 0.829, 2.068, -15.4, 3.9s ID 19-25: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.846, -5.514, 0.027, 0.096 55.590, 0.678, 3.898, -22.0, 23.5s ID 20-26: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.723, -5.504, 0.004, 0.073 92.009, 0.117, 10.677, -38.8, 1.6s ID 21-27: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.738, -5.566, 0.029, 0.076 93.572, 0.086, 11.043, -39.5, 1.5s ID 22-28: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.649, -3.123, 0.006, 0.210 ID 23-29: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.975, -5.731, 0.006, 0.080 4.236, 0.998, 0.023, -0.2, 2.9s [best-energy-ok] ID 24-30: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.726, -5.391, 0.041, 0.099 85.286, 0.241, 9.174, -35.6, 9.8s ID 25-31: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.975, -5.731, 0.007, 0.089 4.258, 0.998, 0.023, -0.2, 3.5s ID 26-33: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.508, -5.297, 0.104, 0.091 ID 27-34: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.700, -5.439, 0.049, 0.063 ID 28-35: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.912, -5.671, 0.037, 0.070 32.858, 0.887, 1.362, -12.1, 3.8s ID 29-38: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.505, -5.298, 0.102, 0.064 ID 30-39: * 18 10 152 P3121 6.12 6c 3a 6c 3b , vol=180.6 ų 0.842, -5.514, 0.025, 0.091 57.178, 0.659, 4.123, -22.7, 15.6s Metrics: Wr=4.2358, R2=0.9981, Chi2=0.0226, score=-0.2016, accepted=True, E=-5.7307, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.2358, R2=0.9981, Chi2=0.0226 Best structure saved to 0510/cifs/Match_B2MgNi3_152.cif Accepted solution: spg=152, Wr=4.2358, R2=0.9981, Chi2=0.0226, score=-0.2016, E=-5.7307, dE=0.0002, Good fit found early: spg=152, R2=0.9981, Chi2=0.0226, dE_global=0.0002. Stopping search after pair 5/56 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 34.6s 2) Structure inference: 8m 39.9s Total: 21m 14.6s Best solution: spg=152, Wr=4.2358, R2=0.9981, Chi2=0.0226, score=-0.2016, E=-5.7307, dE=0.0002, Return best result in spg=152. Best inferred-SG score observed: -0.2016