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LaRh3Si2_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLaRh3Si2
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.999
Chi20.0259
Rwp/Wr3.0956
Statusaccepted
Valid Structures23
Candidates184
Total Time16m 39.0s
Search Details
Phase 1 SGs93
Phase 2 Pairs82
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
33 2 44 402.2 0.0002 154 10 0.037 9.863 5.662 7.203 34 1 31 402.2 0.0002 168 10 0.039 7.203 5.662 9.863 35 1 31 402.2 0.0002 168 10 0.039 7.203 9.863 5.662 36 2 58 402.2 0.0002 170 10 0.039 7.203 9.863 5.662 37 2 58 402.2 0.0002 170 10 0.039 9.863 7.203 5.662 38 3 72 402.2 0.0024 53 4 0.039 7.203 5.662 9.863 39 2 44 402.2 0.0002 174 10 0.039 7.203 5.662 9.863 40 2 44 402.2 0.0002 174 10 0.039 5.662 7.203 9.863 41 3 72 402.2 0.0024 55 4 0.040 5.662 7.203 9.863 42 1 31 402.2 0.0002 192 10 0.041 5.662 9.863 7.203 43 1 31 402.2 0.0002 192 10 0.041 5.662 7.203 9.863 44 2 5 402.3 0.0005 222 5 0.046 11.374 7.203 5.661 60.150 45 2 5 402.0 0.0006 246 5 0.053 9.158 9.859 5.661 51.860 46 2 74 402.2 0.0024 54 8 0.053 9.863 5.662 7.203 47 2 74 402.2 0.0024 58 8 0.055 5.662 9.863 7.203 48 6 62 402.2 0.0002 390 10 0.059 7.203 9.863 5.662 49 6 62 402.2 0.0002 434 10 0.062 9.863 7.203 5.662 50 1 9 402.3 0.0028 138 4 0.067 11.374 7.203 5.661 60.150 51 3 15 402.3 0.0028 148 4 0.070 11.374 7.203 5.661 60.150 52 4 8 402.3 0.0005 678 5 0.081 11.374 7.203 5.661 60.150 53 2 46 402.2 0.0024 131 8 0.082 9.863 7.203 5.662 54 4 8 402.0 0.0006 622 5 0.084 9.158 9.859 5.661 51.860 55 2 46 402.2 0.0024 163 8 0.092 5.662 7.203 9.863 56 2 60 402.2 0.0024 99 15 0.095 7.203 5.662 9.863 57 2 52 402.2 0.0024 85 18 0.096 5.662 9.863 7.203 58 2 60 402.2 0.0024 105 16 0.101 5.662 7.203 9.863 59 15 12 402.3 0.0005 1116 5 0.104 11.374 7.203 5.661 60.150 60 2 52 402.2 0.0024 97 19 0.106 9.863 5.662 7.203 61 15 12 402.0 0.0006 1034 5 0.108 9.158 9.859 5.661 51.860 62 1 33 402.2 0.0024 126 21 0.126 9.863 7.203 5.662 63 1 33 402.2 0.0024 126 22 0.129 5.662 7.203 9.863 64 1 26 402.2 0.0024 135 28 0.150 9.863 7.203 5.662 65 3 57 402.2 0.0024 181 22 0.155 5.662 7.203 9.863 66 3 57 402.2 0.0024 191 21 0.155 7.203 5.662 9.863 67 3 55 402.2 0.0024 195 21 0.157 7.203 5.662 9.863 68 3 55 402.2 0.0024 195 21 0.157 5.662 7.203 9.863 69 6 62 402.2 0.0024 390 22 0.227 5.662 9.863 7.203 70 6 62 402.2 0.0024 478 21 0.246 9.863 5.662 7.203 71 1 19 400.1 0.0286 156 23 0.396 7.980 16.098 3.115 72 1 26 400.1 0.0302 216 18 0.423 3.115 7.980 16.098 73 1 59 614.9 0.0255 168 23 0.486 14.914 2.962 13.921 74 1 59 614.9 0.0249 180 27 0.539 13.921 2.962 14.914 75 1 59 614.9 0.0255 240 23 0.581 2.962 14.914 13.921 76 1 59 614.9 0.0249 246 27 0.630 2.962 13.921 14.914 77 1 50 804.5 0.0616 174 19 0.735 14.406 11.324 4.931 78 1 50 804.5 0.0616 174 19 0.735 11.324 14.406 4.931 79 2 38 804.5 0.0616 405 19 1.122 4.931 14.406 11.324 80 2 38 804.5 0.0616 465 19 1.202 4.931 11.324 14.406 81 3 62 848.8 0.0261 986 18 1.243 32.204 5.345 4.931 82 3 62 849.4 0.0295 904 20 1.314 13.663 2.933 21.198 [Pair 1/82] vol=402.2 ų, spg=74, dims= 9.863 7.203 5.662: 2 WP choices. WP #1: spg=74, count=5, dof=4, n_wps=4, wyckoff=[['4e'], ['8f', '4d'], ['8h']] ID 1-1: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.766, -6.250, 0.186, 0.062 80.343, 0.328, 17.435, -35.1, 8.9s [best-energy-ok] ID 2-2: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.596, -5.811, 0.163, 0.074 ID 3-5: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.788, -5.945, 0.222, 0.078 77.185, 0.380, 16.091, -33.5, 2.7s ID 4-10: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.738, -6.217, 0.192, 0.169 83.205, 0.279, 18.699, -36.6, 1.9s ID 5-11: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.598, -5.811, 0.160, 0.062 ID 6-13: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.788, -5.946, 0.222, 0.048 77.463, 0.375, 16.207, -33.7, 2.3s ID 7-14: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.766, -6.250, 0.186, 0.080 80.434, 0.326, 17.474, -35.2, 2.3s ID 8-17: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.600, -5.810, 0.157, 0.096 ID 9-18: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.788, -5.946, 0.222, 0.093 77.190, 0.380, 16.093, -33.5, 2.8s ID 10-22: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.593, -5.810, 0.164, 0.099 ID 11-23: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.739, -6.217, 0.191, 0.170 83.169, 0.280, 18.683, -36.6, 1.9s ID 12-26: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.766, -6.250, 0.186, 0.075 80.305, 0.329, 17.418, -35.1, 2.0s [best-energy-ok] Metrics: Wr=80.3051, R2=0.3286, Chi2=17.4183, score=-35.1128, accepted=False, E=-6.2498, dE=0.0003 Final refinement results: Wr=80.3051, R2=0.3286, Chi2=17.4183 Best structure saved to 0510/cifs/Match_LaRh3Si2_74.cif WP #2: spg=74, count=1, dof=4, n_wps=5, wyckoff=[['4e'], ['8g', '4e'], ['4e', '4d']] [Pair 2/82] vol=402.2 ų, spg=74, dims= 7.203 9.863 5.662: 2 WP choices. WP #1: spg=74, count=5, dof=4, n_wps=4, wyckoff=[['4e'], ['8f', '4d'], ['8h']] ID 13-2: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.676, -6.489, 0.103, 0.097 ID 14-4: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.002, 0.098 3.096, 0.999, 0.026, 0.3, 3.9s [best-energy-ok] ID 15-9: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.687, -6.508, 0.125, 0.400 ID 16-10: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.002, 0.094 3.097, 0.999, 0.026, 0.3, 3.9s ID 17-11: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.003, 0.071 3.096, 0.999, 0.026, 0.3, 4.0s [best-energy-ok] ID 18-12: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.376, 0.001, 0.090 3.098, 0.999, 0.026, 0.3, 3.8s ID 19-17: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.002, 0.099 3.096, 0.999, 0.026, 0.3, 3.6s [best-energy-ok] ID 20-18: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.002, 0.100 3.096, 0.999, 0.026, 0.3, 3.3s ID 21-20: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.001, 0.091 3.097, 0.999, 0.026, 0.3, 3.9s ID 22-23: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.002, 0.088 3.097, 0.999, 0.026, 0.3, 4.1s ID 23-26: * 24 7 74 Imma 8.32 4e 8f 4d 8h , vol=402.2 ų 0.992, -7.377, 0.003, 0.097 3.096, 0.999, 0.026, 0.3, 4.0s Metrics: Wr=3.0956, R2=0.9990, Chi2=0.0259, score=0.2551, accepted=True, E=-7.3771, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.0956, R2=0.9990, Chi2=0.0259 Best structure saved to 0510/cifs/Match_LaRh3Si2_74.cif Accepted solution: spg=74, Wr=3.0956, R2=0.9990, Chi2=0.0259, score=0.2551, E=-7.3771, dE=0.0001, Good fit found early: spg=74, R2=0.9990, Chi2=0.0259, dE_global=0.0001. Stopping search after pair 2/82 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 54.6s 2) Structure inference: 5m 44.4s Total: 16m 39.0s Best solution: spg=74, Wr=3.0956, R2=0.9990, Chi2=0.0259, score=0.2551, E=-7.3771, dE=0.0001, Return best result in spg=74. Best inferred-SG score observed: 0.2551