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Ce2Mn3PdSi4_115
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCe2Mn3PdSi4
Crystal Systemtetragonal
Input SG115
Solved SG115
R20.9982
Chi20.0213
Rwp/Wr4.1289
Statusaccepted
Valid Structures17
Candidates64
Total Time12m 55.7s
Search Details
Phase 1 SGs123
Phase 2 Pairs39
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 107/123: spg=67 | Found 24 cell(s): vol=476.9–1348.3 ų Phase 1 — rank 108/123: spg=41 | Found 13 cell(s): vol=673.4–1348.3 ų Phase 1 — rank 109/123: spg=64 | Found 13 cell(s): vol=673.4–1348.3 ų Phase 1 — rank 110/123: spg=68 | Found 7 cell(s): vol=952.8–1346.9 ų Phase 1 — rank 111/123: spg=48 | Found 54 cell(s): vol=509.3–1346.9 ų Phase 1 — rank 112/123: spg=71 | Found 48 cell(s): vol=587.9–1346.9 ų Phase 1 — rank 113/123: spg=44 | Found 48 cell(s): vol=587.9–1346.9 ų Phase 1 — rank 114/123: spg=24 | Found 9 cell(s): vol=587.9–1346.9 ų Phase 1 — rank 115/123: spg=23 | Found 9 cell(s): vol=587.9–1346.9 ų Phase 1 — rank 116/123: spg=74 | Found 29 cell(s): vol=673.8–1346.9 ų Phase 1 — rank 117/123: spg=46 | Found 29 cell(s): vol=673.8–1346.9 ų Phase 1 — rank 118/123: spg=72 | Found 18 cell(s): vol=673.8–1346.9 ų Phase 1 — rank 119/123: spg=45 | Found 18 cell(s): vol=673.8–1346.9 ų Phase 1 — rank 120/123: spg=73 | Found 9 cell(s): vol=952.8–1346.9 ų Phase 1 — rank 121/123: spg=69 | Found 3 cell(s): vol=1346.9 ų Phase 1 — rank 122/123: spg=42 | Found 3 cell(s): vol=1346.9 ų Phase 1 — rank 123/123: spg=22 | Found 1 cell(s): vol=1346.9 ų Phase 2: ranked 39 (cell, SPG) pair(s) from 123 seed SPG candidates. Volume range: 168.2–673.8 ų | Total candidates: 64 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 1 127 336.4 0.0003 20 22 0.050 5.703 10.341 2 2 115 168.2 0.0003 60 17 0.054 4.033 10.341 3 1 21 336.4 0.0005 30 15 0.062 5.704 5.705 10.338 4 1 25 168.3 0.0005 40 27 0.065 4.033 10.342 4.037 5 2 99 168.2 0.0003 160 17 0.089 4.033 10.341 6 1 25 168.3 0.0005 100 27 0.103 4.033 4.037 10.342 7 1 28 336.4 0.0005 90 15 0.107 10.338 5.705 5.704 8 1 31 336.4 0.0005 100 15 0.112 10.338 5.705 5.704 9 1 28 336.4 0.0005 140 15 0.133 5.704 5.705 10.338 10 1 31 336.4 0.0005 150 15 0.138 5.704 5.705 10.338 11 1 31 336.4 0.0005 150 15 0.138 5.705 10.338 5.704 12 1 72 673.8 0.0012 45 18 0.162 5.705 5.712 20.676 13 1 28 336.6 0.0009 72 30 0.166 20.687 4.037 4.031 14 1 31 336.6 0.0012 80 25 0.178 20.687 4.031 4.037 15 5 38 336.4 0.0005 255 15 0.179 10.338 5.705 5.704 16 2 63 673.4 0.0008 154 11 0.196 8.073 8.065 10.343 17 1 36 673.4 0.0008 160 11 0.200 8.073 8.065 10.343 18 1 36 673.4 0.0009 136 16 0.238 20.687 8.064 4.037 19 2 63 673.4 0.0009 148 16 0.249 20.687 8.064 4.037 20 1 58 673.8 0.0012 130 18 0.275 5.705 5.712 20.676 21 1 58 673.4 0.0008 150 27 0.294 8.065 10.343 8.073 22 1 58 673.4 0.0008 150 27 0.294 10.343 8.065 8.073 23 1 28 336.6 0.0012 232 25 0.303 4.037 4.031 20.687 24 1 31 336.6 0.0012 240 25 0.308 4.037 4.031 20.687 25 2 63 673.8 0.0017 165 14 0.312 5.705 5.712 20.676 26 1 58 673.4 0.0009 144 30 0.325 8.064 4.037 20.687 27 1 58 673.4 0.0009 144 30 0.325 4.037 8.064 20.687 28 1 58 673.8 0.0012 190 18 0.332 5.705 20.676 5.712 29 1 58 673.8 0.0012 190 18 0.332 20.676 5.705 5.712 30 1 36 673.8 0.0017 210 14 0.352 5.705 5.712 20.676 31 3 62 673.8 0.0012 350 18 0.451 5.705 20.676 5.712 32 3 62 673.4 0.0008 450 27 0.510 8.065 10.343 8.073 33 3 62 673.4 0.0009 400 28 0.523 4.037 20.687 8.064 34 3 62 673.4 0.0009 400 28 0.525 8.064 20.687 4.037 35 3 62 673.4 0.0008 490 27 0.532 10.343 8.073 8.065 36 3 62 673.4 0.0008 490 28 0.541 8.065 8.073 10.343 37 3 62 673.8 0.0012 650 18 0.614 20.676 5.705 5.712 38 3 62 673.4 0.0009 720 27 0.690 8.064 4.037 20.687 39 1 28 358.8 0.0480 288 21 1.386 2.865 31.030 4.037 [Pair 1/39] vol=336.4 ų, spg=127, dims= 5.703 10.341: 1 WP choices. WP #1: spg=127, count=3, dof=4, n_wps=5, wyckoff=[['4g'], ['4g', '2a'], ['2c'], ['8j']] [Pair 2/39] vol=168.2 ų, spg=115, dims= 4.033 10.341: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g'], ['1d', '1c', '1a'], ['1b'], ['2g', '2g']] ID 1-2: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.253, 0.012, 0.089 4.130, 0.998, 0.021, -0.2, 9.5s [best-energy-ok] ID 2-3: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.744, -6.444, 0.078, 0.051 ID 3-7: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.253, 0.012, 0.094 5.205, 0.997, 0.034, -0.6, 1.9s ID 4-13: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.771, -6.540, 0.121, 0.067 ID 5-15: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.252, 0.012, 0.198 4.129, 0.998, 0.021, -0.2, 2.4s [best-energy-ok] ID 6-16: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.711, -6.135, 0.062, 0.089 ID 7-18: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.273, -4.508, 0.201, 0.083 ID 8-19: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.253, 0.012, 0.093 5.202, 0.997, 0.034, -0.6, 1.9s ID 9-20: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.253, 0.012, 0.088 4.130, 0.998, 0.021, -0.2, 2.6s ID 10-21: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.253, 0.012, 0.096 5.198, 0.997, 0.034, -0.6, 1.8s ID 11-22: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.987, -7.252, 0.012, 0.198 5.201, 0.997, 0.034, -0.6, 1.8s ID 12-24: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.711, -6.542, 0.132, 0.092 ID 13-25: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.288, -5.537, 0.028, 0.084 ID 14-27: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.766, -6.443, 0.080, 0.124 ID 15-28: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.713, -6.542, 0.130, 0.096 ID 16-29: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.707, -6.542, 0.131, 0.083 ID 17-30: * 10 5 115 P-4m2 6.55 2g 1d 1c 1a 1b 2g 2g , vol=168.2 ų 0.775, -6.540, 0.121, 0.094 Metrics: Wr=4.1289, R2=0.9982, Chi2=0.0213, score=-0.1585, accepted=True, E=-7.2522, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=4.1289, R2=0.9982, Chi2=0.0213 Best structure saved to 0510/cifs/Match_Ce2Mn3PdSi4_115.cif Accepted solution: spg=115, Wr=4.1289, R2=0.9982, Chi2=0.0213, score=-0.1585, E=-7.2522, dE=0.0008, Good fit found early: spg=115, R2=0.9982, Chi2=0.0213, dE_global=0.0008. Stopping search after pair 2/39 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 59.5s 2) Structure inference: 2m 56.2s Total: 12m 55.7s Best solution: spg=115, Wr=4.1289, R2=0.9982, Chi2=0.0213, score=-0.1585, E=-7.2522, dE=0.0008, Return best result in spg=115. Best inferred-SG score observed: -0.1585