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H5RhSr2_107
Solved Structure
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Energy-R2 Fit
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FormulaH5RhSr2
Crystal Systemtetragonal
Input SG107
Solved SG87
R20.9983
Chi20.0218
Rwp/Wr4.0884
Statusaccepted
Valid Structures10
Candidates78
Total Time5m 01.4s
Search Details
Phase 1 SGs147
Phase 2 Pairs54
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 140/147: spg=25 | Found 9 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 141/147: spg=22 | Found 4 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 142/147: spg=21 | Found 4 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 143/147: spg=20 | Found 9 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 144/147: spg=19 | Found 4 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 145/147: spg=18 | Found 9 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 146/147: spg=17 | Found 9 cell(s): vol=449.6–1349.5 ų Phase 1 — rank 147/147: spg=16 | Found 4 cell(s): vol=449.6–1349.5 ų Phase 2: ranked 54 (cell, SPG) pair(s) from 147 seed SPG candidates. Volume range: 224.8–1349.5 ų | Total candidates: 78 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 87 224.8 0.0002 10 3 0.012 5.359 7.828 2 2 139 224.8 0.0002 14 3 0.014 5.359 7.828 3 1 42 449.6 0.0001 49 0 0.016 7.828 7.579 7.578 4 1 119 224.8 0.0002 21 3 0.017 5.359 7.828 5 1 53 449.6 0.0001 70 0 0.019 7.828 7.579 7.578 6 1 20 449.6 0.0001 70 0 0.019 7.828 7.579 7.578 7 1 60 449.6 0.0001 77 0 0.020 7.828 7.579 7.578 8 1 56 449.6 0.0001 77 0 0.020 7.828 7.579 7.578 9 1 107 224.8 0.0002 33 3 0.021 5.359 7.828 10 1 55 449.6 0.0001 91 0 0.022 7.828 7.579 7.578 11 1 38 449.6 0.0001 105 0 0.023 7.828 7.579 7.578 12 1 33 449.6 0.0001 168 0 0.029 7.828 7.579 7.578 13 1 19 449.6 0.0001 168 0 0.029 7.828 7.579 7.578 14 2 58 449.6 0.0001 189 0 0.031 7.828 7.579 7.578 15 3 40 449.6 0.0001 280 0 0.038 7.828 7.579 7.578 16 3 36 449.6 0.0001 301 0 0.039 7.828 7.579 7.578 17 2 18 449.6 0.0001 315 0 0.040 7.828 7.579 7.578 18 8 63 449.6 0.0001 364 0 0.043 7.828 7.579 7.578 19 1 129 224.8 0.0002 26 22 0.046 5.359 7.828 20 1 84 224.8 0.0002 27 22 0.046 5.359 7.828 21 1 85 224.8 0.0002 38 22 0.055 5.359 7.828 22 10 62 449.6 0.0001 945 0 0.070 7.828 7.579 7.578 23 1 127 449.6 0.0002 56 20 0.090 7.579 7.828 24 1 116 449.6 0.0002 63 20 0.096 7.579 7.828 25 1 136 449.6 0.0002 49 28 0.099 7.579 7.828 26 1 138 449.6 0.0002 60 26 0.106 5.359 15.655 27 1 118 449.6 0.0002 63 28 0.112 7.579 7.828 28 1 91 449.6 0.0002 70 26 0.115 5.359 15.655 29 1 116 449.6 0.0002 75 26 0.119 5.359 15.655 30 1 90 449.6 0.0002 77 28 0.124 7.579 7.828 31 1 85 449.6 0.0002 77 28 0.124 7.579 7.828 32 1 63 1348.9 0.0001 141 7 0.135 7.578 7.829 22.738 33 1 133 899.3 0.0002 94 14 0.140 7.579 15.655 34 1 90 449.6 0.0002 105 26 0.140 5.359 15.655 35 1 85 449.6 0.0002 105 26 0.140 5.359 15.655 36 2 130 449.6 0.0002 105 26 0.140 5.359 15.655 37 1 63 1348.9 0.0001 246 7 0.178 22.738 7.578 7.829 38 1 63 1348.9 0.0001 261 7 0.184 7.578 22.738 7.829 39 1 82 899.3 0.0002 232 12 0.205 7.579 15.655 40 1 114 899.3 0.0002 232 29 0.310 7.579 15.655 41 1 114 899.2 0.0002 328 25 0.362 5.359 31.309 42 1 63 1282.3 0.0077 131 3 0.451 7.830 5.445 30.073 43 1 63 1282.3 0.0077 133 3 0.454 5.445 7.830 30.073 44 1 63 1282.3 0.0077 292 3 0.673 30.073 5.445 7.830 45 1 63 1282.3 0.0077 308 3 0.691 30.073 7.830 5.445 46 1 63 1282.3 0.0077 317 3 0.701 5.445 30.073 7.830 47 1 63 1282.3 0.0077 331 3 0.716 7.830 30.073 5.445 48 1 114 743.0 0.0054 208 19 0.837 8.464 10.372 49 1 63 1349.5 0.0397 132 3 0.894 7.828 5.445 31.664 50 1 63 1349.5 0.0397 134 3 0.901 5.445 7.828 31.664 51 1 63 1349.5 0.0397 300 3 1.348 31.664 5.445 7.828 52 1 63 1349.5 0.0397 316 3 1.383 31.664 7.828 5.445 53 1 63 1349.5 0.0397 326 3 1.405 5.445 31.664 7.828 54 1 63 1349.5 0.0397 340 3 1.435 7.828 31.664 5.445 [Pair 1/54] vol=224.8 ų, spg=87, dims= 5.359 7.828: 1 WP choices. WP #1: spg=87, count=1, dof=2, n_wps=4, wyckoff=[['8h', '2b'], ['2a'], ['4d']] ID 1-1: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.760, 0.043, 0.024 4.205, 0.998, 0.023, -0.2, 8.9s [best-energy-ok] ID 2-3: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.863, 0.014, 0.093 4.088, 0.998, 0.022, -0.1, 2.4s [best-energy-ok] ID 3-4: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.868, 0.017, 0.005 4.158, 0.998, 0.023, -0.2, 2.2s ID 4-5: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.863, 0.014, 0.093 4.088, 0.998, 0.022, -0.1, 2.5s ID 5-6: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.760, 0.043, 0.024 4.205, 0.998, 0.023, -0.2, 2.4s ID 6-8: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.868, 0.018, 0.031 4.145, 0.998, 0.022, -0.2, 2.3s ID 7-9: * 16 4 87 I4/m 4.18 8h 2b 2a 4d , vol=224.8 ų 0.980, -3.863, 0.014, 0.093 4.089, 0.998, 0.022, -0.1, 2.6s Metrics: Wr=4.0884, R2=0.9983, Chi2=0.0218, score=-0.1423, accepted=True, E=-3.8633, dE=0.0049 Final refinement results: Wr=4.0884, R2=0.9983, Chi2=0.0218 Best structure saved to 0510/cifs/Match_H5RhSr2_87.cif Accepted solution: spg=87, Wr=4.0884, R2=0.9983, Chi2=0.0218, score=-0.1423, E=-3.8633, dE=0.0049, Good fit found for spg=87, but skipping early stop because only 7 structures have been explored [Pair 2/54] vol=224.8 ų, spg=139, dims= 5.359 7.828: 2 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=4, wyckoff=[['8g', '2a'], ['2b'], ['4e']] ID 8-1: * 16 4 139 I4/mmm 4.18 8g 2a 2b 4e , vol=224.8 ų 0.540, -2.706, 0.112, 0.021 ID 9-4: * 16 4 139 I4/mmm 4.18 8g 2a 2b 4e , vol=224.8 ų 0.532, -2.863, 0.132, 0.095 ID 10-5: * 16 4 139 I4/mmm 4.18 8g 2a 2b 4e , vol=224.8 ų 0.540, -2.706, 0.112, 0.021 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 32.8s 2) Structure inference: 1m 28.6s Total: 5m 01.4s Best solution: spg=87, Wr=4.0884, R2=0.9983, Chi2=0.0218, score=-0.1423, E=-3.8633, dE=0.0049, Return best result in spg=87. Best inferred-SG score observed: -0.1423