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Ca2HNi10_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCa2HNi10
Crystal Systemorthorhombic
Input SG65
Solved SG65
R20.9933
Chi20.1527
Rwp/Wr7.9349
Statusbest_result
Valid Structures15
Candidates25
Total Time15m 37.7s
Search Details
Phase 1 SGs128
Phase 2 Pairs25
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 94/128: spg=51 | Found 112 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 95/128: spg=28 | Found 112 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 96/128: spg=26 | Found 96 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 97/128: spg=53 | Found 82 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 98/128: spg=30 | Found 82 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 99/128: spg=52 | Found 77 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 100/128: spg=62 | Found 70 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 101/128: spg=33 | Found 70 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 102/128: spg=50 | Found 67 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 103/128: spg=55 | Found 59 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 104/128: spg=32 | Found 59 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 105/128: spg=38 | Found 51 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 106/128: spg=60 | Found 47 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 107/128: spg=74 | Found 29 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 108/128: spg=46 | Found 29 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 109/128: spg=65 | Found 41 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 110/128: spg=35 | Found 41 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 111/128: spg=21 | Found 21 cell(s): vol=338.1–1438.4 ų Phase 1 — rank 112/128: spg=49 | Found 37 cell(s): vol=676.2–1438.2 ų Phase 1 — rank 113/128: spg=27 | Found 19 cell(s): vol=676.2–1438.2 ų Phase 1 — rank 114/128: spg=48 | Found 102 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 115/128: spg=71 | Found 57 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 116/128: spg=44 | Found 57 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 117/128: spg=24 | Found 10 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 118/128: spg=23 | Found 10 cell(s): vol=676.2–1418.1 ų Phase 1 — rank 119/128: spg=39 | Found 18 cell(s): vol=891.3–1438.2 ų Phase 1 — rank 120/128: spg=67 | Found 12 cell(s): vol=891.3–1438.2 ų Phase 1 — rank 121/128: spg=41 | Found 4 cell(s): vol=1323.7–1393.5 ų Phase 1 — rank 122/128: spg=56 | Found 38 cell(s): vol=676.2–1394.6 ų Phase 1 — rank 123/128: spg=61 | Found 27 cell(s): vol=766.4–1393.5 ų Phase 1 — rank 124/128: spg=12 | Found 24 cell(s): vol=508.4–1433.4 ų Phase 1 — rank 125/128: spg=8 | Found 24 cell(s): vol=508.4–1433.4 ų Phase 1 — rank 126/128: spg=5 | Found 24 cell(s): vol=508.4–1433.4 ų Phase 1 — rank 127/128: spg=15 | Found 5 cell(s): vol=777.2–1433.4 ų Phase 1 — rank 128/128: spg=9 | Found 5 cell(s): vol=777.2–1433.4 ų Phase 2: ranked 25 (cell, SPG) pair(s) from 128 seed SPG candidates. Volume range: 338.1–1438.4 ų | Total candidates: 25 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 65 338.1 0.0006 22 11 0.037 8.783 4.929 7.810 2 1 65 338.1 0.0006 30 11 0.043 4.929 8.783 7.810 3 1 55 338.1 0.0006 67 11 0.064 4.929 8.783 7.810 4 1 55 338.1 0.0006 67 11 0.064 8.783 4.929 7.810 5 1 38 338.1 0.0006 69 11 0.065 7.810 8.783 4.929 6 1 35 338.1 0.0006 71 11 0.066 8.783 4.929 7.810 7 1 35 338.1 0.0006 79 11 0.070 4.929 8.783 7.810 8 1 38 338.1 0.0006 93 11 0.075 7.810 4.929 8.783 9 1 63 676.2 0.0006 74 17 0.117 8.783 4.929 15.619 10 1 63 676.2 0.0006 82 17 0.123 4.929 8.783 15.619 11 1 57 676.2 0.0006 160 17 0.171 4.929 8.783 15.619 12 1 57 676.2 0.0006 164 17 0.174 8.783 4.929 15.619 13 1 52 676.2 0.0006 166 17 0.175 4.929 15.619 8.783 14 1 52 676.2 0.0006 170 17 0.177 8.783 15.619 4.929 15 1 52 676.2 0.0006 177 17 0.180 15.619 4.929 8.783 16 1 52 676.2 0.0006 177 17 0.180 15.619 8.783 4.929 17 1 63 1354.3 0.0027 262 9 0.435 8.792 4.929 31.253 18 1 63 1354.3 0.0026 278 9 0.447 4.929 8.792 31.253 19 1 57 688.5 0.0254 310 14 1.018 22.573 13.432 2.271 20 1 63 1376.2 0.0133 241 18 1.103 8.783 17.899 8.754 21 1 52 681.8 0.0720 224 12 1.216 8.598 3.106 25.529 22 1 63 1384.3 0.0277 217 19 1.443 17.525 10.458 7.553 23 1 52 681.8 0.1074 241 12 1.480 25.529 3.106 8.598 24 1 63 1438.4 0.0197 322 21 1.640 8.783 28.330 5.780 25 1 63 1435.8 0.0325 274 17 1.670 14.620 20.799 4.722 [Pair 1/25] vol=338.1 ų, spg=65, dims= 8.783 4.929 7.810: 1 WP choices. WP #1: spg=65, count=1, dof=4, n_wps=7, wyckoff=[['2d', '2a'], ['2b'], ['8m', '4l', '4j', '4i']] [Pair 2/25] vol=338.1 ų, spg=65, dims= 4.929 8.783 7.810: 1 WP choices. WP #1: spg=65, count=1, dof=4, n_wps=7, wyckoff=[['2d', '2a'], ['2b'], ['8m', '4l', '4j', '4i']] ID 1-1: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.137, 0.007, 0.074 7.935, 0.993, 0.153, -1.7, 12.4s [best-energy-ok] ID 2-3: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.090 7.935, 0.993, 0.153, -1.7, 2.5s ID 3-5: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.137, 0.007, 0.074 7.935, 0.993, 0.153, -1.7, 3.0s ID 4-6: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.081 7.935, 0.993, 0.153, -1.7, 2.7s ID 5-8: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.979, -5.137, 0.007, 0.100 7.935, 0.993, 0.153, -1.7, 2.9s ID 6-12: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.090 7.935, 0.993, 0.153, -1.7, 2.7s ID 7-14: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.091 7.935, 0.993, 0.153, -1.7, 2.7s ID 8-15: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.137, 0.007, 0.084 7.935, 0.993, 0.153, -1.7, 2.8s [best-energy-ok] ID 9-20: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.137, 0.008, 0.100 7.935, 0.993, 0.153, -1.7, 2.5s ID 10-22: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.137, 0.008, 0.089 7.935, 0.993, 0.153, -1.7, 2.9s ID 11-23: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.039 7.935, 0.993, 0.153, -1.7, 3.1s ID 12-24: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.009, 0.078 7.935, 0.993, 0.153, -1.7, 2.6s ID 13-28: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.979, -5.137, 0.007, 0.099 7.935, 0.993, 0.153, -1.7, 2.8s [best-energy-ok] ID 14-29: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.081 7.935, 0.993, 0.153, -1.7, 3.0s ID 15-30: * 26 7 65 Cmmm 6.56 2d 2a 2b 8m 4l 4j 4i , vol=338.1 ų 0.980, -5.138, 0.008, 0.091 7.935, 0.993, 0.153, -1.7, 3.8s Metrics: Wr=7.9349, R2=0.9933, Chi2=0.1527, score=-1.7146, accepted=False, E=-5.1369, dE=0.0008 Final refinement results: Wr=7.9349, R2=0.9933, Chi2=0.1527 Best structure saved to 0510/cifs/Match_Ca2HNi10_65.cif Excellent r2 fit (not strictly accepted: R2=0.9933, Chi2=0.1527, dE_global=0.0008) for spg=65. Will finish remaining WPs for pair 2, then stop. Stopping after pair 2/25 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 39.5s 2) Structure inference: 3m 58.2s Total: 15m 37.7s No acceptance; return best result in spg=65 Best inferred-SG score observed: -1.7146