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Fe10NdSi2_71
Solved Structure
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Energy-R2 Fit
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FormulaFe10NdSi2
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9987
Chi20.0374
Rwp/Wr3.4716
Statusaccepted
Valid Structures10
Candidates23
Total Time12m 43.1s
Search Details
Phase 1 SGs72
Phase 2 Pairs13
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 35/72: spg=32 | Found 36 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 36/72: spg=53 | Found 36 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 37/72: spg=30 | Found 36 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 38/72: spg=49 | Found 28 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 39/72: spg=27 | Found 15 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 40/72: spg=50 | Found 26 cell(s): vol=1168.8–1461.4 ų Phase 1 — rank 41/72: spg=57 | Found 26 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 42/72: spg=29 | Found 26 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 43/72: spg=54 | Found 23 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 44/72: spg=38 | Found 20 cell(s): vol=1168.8–1461.4 ų Phase 1 — rank 45/72: spg=39 | Found 13 cell(s): vol=1244.6–1461.4 ų Phase 1 — rank 46/72: spg=65 | Found 17 cell(s): vol=1168.8–1461.3 ų Phase 1 — rank 47/72: spg=35 | Found 17 cell(s): vol=1168.8–1461.3 ų Phase 1 — rank 48/72: spg=21 | Found 7 cell(s): vol=1170.9–1461.3 ų Phase 1 — rank 49/72: spg=20 | Found 9 cell(s): vol=1168.8–1461.3 ų Phase 1 — rank 50/72: spg=67 | Found 13 cell(s): vol=1244.6–1461.3 ų Phase 1 — rank 51/72: spg=62 | Found 27 cell(s): vol=838.1–1461.2 ų Phase 1 — rank 52/72: spg=33 | Found 27 cell(s): vol=838.1–1461.2 ų Phase 1 — rank 53/72: spg=52 | Found 21 cell(s): vol=838.1–1461.2 ų Phase 1 — rank 54/72: spg=60 | Found 18 cell(s): vol=838.1–1461.2 ų Phase 1 — rank 55/72: spg=61 | Found 18 cell(s): vol=1168.8–1363.1 ų Phase 1 — rank 56/72: spg=56 | Found 17 cell(s): vol=838.1–1461.4 ų Phase 1 — rank 57/72: spg=40 | Found 13 cell(s): vol=1168.8–1461.4 ų Phase 1 — rank 58/72: spg=41 | Found 9 cell(s): vol=1244.6–1461.4 ų Phase 1 — rank 59/72: spg=63 | Found 11 cell(s): vol=1168.8–1461.3 ų Phase 1 — rank 60/72: spg=36 | Found 11 cell(s): vol=1168.8–1461.3 ų Phase 1 — rank 61/72: spg=64 | Found 9 cell(s): vol=1244.6–1461.3 ų Phase 1 — rank 62/72: spg=68 | Found 6 cell(s): vol=1361.2–1363.1 ų Phase 1 — rank 63/72: spg=66 | Found 6 cell(s): vol=1361.2–1363.1 ų Phase 1 — rank 64/72: spg=37 | Found 6 cell(s): vol=1361.2–1363.1 ų Phase 1 — rank 65/72: spg=69 | Found 6 cell(s): vol=1363.1–1363.1 ų Phase 1 — rank 66/72: spg=42 | Found 6 cell(s): vol=1363.1–1363.1 ų Phase 1 — rank 67/72: spg=22 | Found 1 cell(s): vol=1363.1 ų Phase 1 — rank 68/72: spg=12 | Found 3 cell(s): vol=335.4–699.6 ų Phase 1 — rank 69/72: spg=8 | Found 3 cell(s): vol=335.4–699.6 ų Phase 1 — rank 70/72: spg=5 | Found 3 cell(s): vol=335.4–699.6 ų Phase 1 — rank 71/72: spg=15 | Found 1 cell(s): vol=671.0 ų Phase 1 — rank 72/72: spg=9 | Found 1 cell(s): vol=671.0 ų Phase 2: ranked 13 (cell, SPG) pair(s) from 72 seed SPG candidates. Volume range: 335.4–1363.1 ų | Total candidates: 23 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 2 71 335.4 0.0009 48 3 0.031 8.390 4.730 8.452 2 2 71 335.4 0.0009 48 3 0.031 8.390 8.452 4.730 3 2 71 335.4 0.0009 64 3 0.036 4.730 8.390 8.452 4 1 5 335.4 0.0012 129 1 0.040 9.633 8.450 4.732 60.570 5 5 12 335.4 0.0012 295 1 0.061 9.633 8.450 4.732 60.570 6 2 8 335.4 0.0012 313 1 0.063 9.633 8.450 4.732 60.570 7 3 15 671.0 0.0007 472 3 0.127 9.683 8.387 9.465 60.800 8 1 63 1362.9 0.0134 213 12 0.703 9.839 8.387 16.516 9 1 63 1362.9 0.0139 217 13 0.748 8.387 9.839 16.516 10 1 63 1363.1 0.0168 206 14 0.815 16.511 8.390 9.840 11 1 63 1363.1 0.0159 238 14 0.857 8.390 16.511 9.840 12 1 63 1361.2 0.0251 209 13 0.930 16.487 9.841 8.390 13 1 63 1361.2 0.0239 237 13 0.972 9.841 16.487 8.390 [Pair 1/13] vol=335.4 ų, spg=71, dims= 8.390 4.730 8.452: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['8k', '4i', '4h', '4g'], ['2a'], ['4j']] WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['8k', '4j', '4h', '4g'], ['2a'], ['4i']] ID 1-5: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.782, -5.839, 0.267, 0.411 69.008, 0.487, 14.773, -29.8, 42.9s [best-energy-ok] Metrics: Wr=69.0085, R2=0.4870, Chi2=14.7735, score=-29.8275, accepted=False, E=-5.8393, dE=0.0000 Final refinement results: Wr=69.0085, R2=0.4870, Chi2=14.7735 Best structure saved to 0510/cifs/Match_Fe10NdSi2_71.cif [Pair 2/13] vol=335.4 ų, spg=71, dims= 8.390 8.452 4.730: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['8k', '4i', '4h', '4g'], ['2a'], ['4j']] WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['8k', '4j', '4h', '4g'], ['2a'], ['4i']] [Pair 3/13] vol=335.4 ų, spg=71, dims= 4.730 8.390 8.452: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['8k', '4i', '4h', '4g'], ['2a'], ['4j']] ID 2-3: * 26 7 71 Immm 7.51 8k 4i 4h 4g 2a 4j , vol=335.4 ų 0.991, -7.921, 0.006, 0.095 3.472, 0.999, 0.037, 0.1, 3.0s [best-energy-ok] ID 3-8: * 26 7 71 Immm 7.51 8k 4i 4h 4g 2a 4j , vol=335.4 ų 0.992, -7.921, 0.007, 0.098 3.472, 0.999, 0.037, 0.1, 3.1s ID 4-29: * 26 7 71 Immm 7.51 8k 4i 4h 4g 2a 4j , vol=335.4 ų 0.992, -7.921, 0.006, 0.100 3.472, 0.999, 0.037, 0.1, 3.1s [best-energy-ok] Metrics: Wr=3.4716, R2=0.9987, Chi2=0.0374, score=0.1019, accepted=True, E=-7.9214, dE=0.0000 Final refinement results: Wr=3.4716, R2=0.9987, Chi2=0.0374 Best structure saved to 0510/cifs/Match_Fe10NdSi2_71.cif Accepted solution: spg=71, Wr=3.4716, R2=0.9987, Chi2=0.0374, score=0.1019, E=-7.9214, dE=0.0000, Good fit found for spg=71, but skipping early stop because only 4 structures have been explored WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['8k', '4j', '4h', '4g'], ['2a'], ['4i']] ID 5-3: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.971, -7.806, 0.017, 0.094 24.941, 0.933, 1.930, -9.0, 4.6s ID 6-8: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.971, -7.806, 0.016, 0.086 14.933, 0.976, 0.692, -4.6, 5.2s ID 7-15: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.970, -7.806, 0.017, 0.041 14.684, 0.977, 0.669, -4.5, 5.6s ID 8-20: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.970, -7.806, 0.017, 0.063 15.363, 0.975, 0.732, -4.8, 5.1s ID 9-22: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.969, -7.806, 0.018, 0.077 15.221, 0.975, 0.719, -4.8, 6.4s ID 10-23: * 26 7 71 Immm 7.51 8k 4j 4h 4g 2a 4i , vol=335.4 ų 0.970, -7.806, 0.017, 0.097 15.366, 0.975, 0.732, -4.8, 6.1s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=71, Wr=3.4716, R2=0.9987, Chi2=0.0374, score=0.1019, E=-7.9214, dE=0.0000, Good fit found early: spg=71, R2=0.9987, Chi2=0.0374, dE_global=0.0000. Stopping search after pair 3/13 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 53.4s 2) Structure inference: 4m 49.7s Total: 12m 43.1s Best solution: spg=71, Wr=3.4716, R2=0.9987, Chi2=0.0374, score=0.1019, E=-7.9214, dE=0.0000, Return best result in spg=71. Best inferred-SG score observed: 0.1019