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DyFe10Si2_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaDyFe10Si2
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9986
Chi20.0371
Rwp/Wr3.6486
Statusaccepted
Valid Structures10
Candidates42
Total Time13m 15.8s
Search Details
Phase 1 SGs97
Phase 2 Pairs22
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 73/97: spg=26 | Found 34 cell(s): vol=407.2–1452.6 ų Phase 1 — rank 74/97: spg=50 | Found 27 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 75/97: spg=38 | Found 25 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 76/97: spg=39 | Found 11 cell(s): vol=1248.2–1452.6 ų Phase 1 — rank 77/97: spg=65 | Found 24 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 78/97: spg=35 | Found 24 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 79/97: spg=21 | Found 11 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 80/97: spg=20 | Found 12 cell(s): vol=808.0–1452.6 ų Phase 1 — rank 81/97: spg=67 | Found 11 cell(s): vol=1248.2–1452.6 ų Phase 1 — rank 82/97: spg=40 | Found 18 cell(s): vol=809.6–1452.6 ų Phase 1 — rank 83/97: spg=41 | Found 8 cell(s): vol=1248.2–1452.6 ų Phase 1 — rank 84/97: spg=63 | Found 17 cell(s): vol=824.6–1452.6 ų Phase 1 — rank 85/97: spg=36 | Found 17 cell(s): vol=824.6–1452.6 ų Phase 1 — rank 86/97: spg=64 | Found 8 cell(s): vol=1248.2–1452.6 ų Phase 1 — rank 87/97: spg=66 | Found 12 cell(s): vol=1209.1–1321.4 ų Phase 1 — rank 88/97: spg=37 | Found 12 cell(s): vol=1209.1–1321.4 ų Phase 1 — rank 89/97: spg=68 | Found 6 cell(s): vol=1313.9–1321.4 ų Phase 1 — rank 90/97: spg=69 | Found 6 cell(s): vol=1313.9–1313.9 ų Phase 1 — rank 91/97: spg=42 | Found 6 cell(s): vol=1313.9–1313.9 ų Phase 1 — rank 92/97: spg=22 | Found 1 cell(s): vol=1313.9 ų Phase 1 — rank 93/97: spg=12 | Found 5 cell(s): vol=328.9–657.0 ų Phase 1 — rank 94/97: spg=8 | Found 5 cell(s): vol=328.9–657.0 ų Phase 1 — rank 95/97: spg=5 | Found 5 cell(s): vol=328.9–657.0 ų Phase 1 — rank 96/97: spg=15 | Found 1 cell(s): vol=657.0 ų Phase 1 — rank 97/97: spg=9 | Found 1 cell(s): vol=657.0 ų Phase 2: ranked 22 (cell, SPG) pair(s) from 97 seed SPG candidates. Volume range: 328.6–1372.7 ų | Total candidates: 42 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 71 328.6 0.0004 48 3 0.019 8.292 4.750 8.341 2 2 71 328.6 0.0004 48 3 0.019 8.292 8.341 4.750 3 2 71 328.6 0.0004 64 3 0.022 4.750 8.292 8.341 4 1 5 328.9 0.0012 129 1 0.036 9.565 8.343 4.752 60.150 5 5 12 328.9 0.0012 295 1 0.055 9.565 8.343 4.752 60.150 6 2 8 328.9 0.0012 313 1 0.057 9.565 8.343 4.752 60.150 7 1 5 329.1 0.0046 127 1 0.061 11.766 4.755 8.296 45.160 8 5 12 329.1 0.0046 385 1 0.107 11.766 4.755 8.296 45.160 9 2 8 329.1 0.0046 419 1 0.111 11.766 4.755 8.296 45.160 10 1 5 329.8 0.0161 138 3 0.149 4.761 11.766 6.362 67.710 11 5 12 329.8 0.0161 256 3 0.204 4.761 11.766 6.362 67.710 12 2 8 329.8 0.0161 265 3 0.207 4.761 11.766 6.362 67.710 13 1 63 1313.1 0.0022 237 14 0.342 9.493 16.581 8.343 14 1 63 1320.4 0.0043 217 13 0.416 8.343 9.602 16.483 15 1 63 1321.4 0.0066 206 13 0.479 16.502 8.343 9.598 16 1 63 1313.9 0.0236 213 4 0.483 9.543 8.343 16.502 17 1 63 1321.4 0.0065 238 12 0.494 8.343 16.502 9.598 18 3 15 657.0 0.0118 592 7 0.545 8.252 16.590 6.364 48.950 19 1 63 1372.7 0.0137 214 14 0.690 17.391 9.508 8.301 20 1 63 1316.8 0.0192 209 14 0.764 16.368 9.697 8.297 21 1 63 1248.2 0.0279 257 12 0.891 4.454 11.911 23.531 22 1 63 1327.8 0.0149 365 18 1.031 4.796 33.186 8.343 [Pair 1/22] vol=328.6 ų, spg=71, dims= 8.292 4.750 8.341: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4i', '4h', '4g'], ['4j']] WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4j', '4h', '4g'], ['4i']] ID 1-5: * 26 7 71 Immm 7.85 2a 8k 4j 4h 4g 4i , vol=328.6 ų 0.780, -6.030, 0.190, 0.202 71.951, 0.450, 14.416, -31.0, 9.7s [best-energy-ok] ID 2-20: * 26 7 71 Immm 7.85 2a 8k 4j 4h 4g 4i , vol=328.6 ų 0.781, -6.030, 0.191, 0.097 71.553, 0.456, 14.257, -30.8, 2.3s [best-energy-ok] Metrics: Wr=71.5527, R2=0.4558, Chi2=14.2570, score=-30.7887, accepted=False, E=-6.0302, dE=0.0000 Final refinement results: Wr=71.5527, R2=0.4558, Chi2=14.2570 Best structure saved to 0510/cifs/Match_DyFe10Si2_71.cif [Pair 2/22] vol=328.6 ų, spg=71, dims= 8.292 8.341 4.750: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4i', '4h', '4g'], ['4j']] ID 3-8: * 26 7 71 Immm 7.85 2a 8k 4i 4h 4g 4j , vol=328.6 ų 0.799, -6.195, 0.177, 0.088 61.027, 0.604, 10.371, -25.6, 30.5s [best-energy-ok] ID 4-15: * 26 7 71 Immm 7.85 2a 8k 4i 4h 4g 4j , vol=328.6 ų 0.799, -6.195, 0.177, 0.088 61.027, 0.604, 10.371, -25.6, 30.9s Metrics: Wr=61.0273, R2=0.6042, Chi2=10.3711, score=-25.5789, accepted=False, E=-6.1954, dE=0.0000 Final refinement results: Wr=61.0273, R2=0.6042, Chi2=10.3711 Best structure saved to 0510/cifs/Match_DyFe10Si2_71.cif WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4j', '4h', '4g'], ['4i']] [Pair 3/22] vol=328.6 ų, spg=71, dims= 4.750 8.292 8.341: 2 WP choices. WP #1: spg=71, count=2, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4i', '4h', '4g'], ['4j']] ID 5-3: * 26 7 71 Immm 7.85 2a 8k 4i 4h 4g 4j , vol=328.6 ų 0.992, -7.946, 0.007, 0.082 3.652, 0.999, 0.037, 0.0, 4.1s [best-energy-ok] ID 6-8: * 26 7 71 Immm 7.85 2a 8k 4i 4h 4g 4j , vol=328.6 ų 0.992, -7.946, 0.007, 0.092 3.649, 0.999, 0.037, 0.0, 4.2s [best-energy-ok] ID 7-29: * 26 7 71 Immm 7.85 2a 8k 4i 4h 4g 4j , vol=328.6 ų 0.992, -7.946, 0.007, 0.095 3.652, 0.999, 0.037, 0.0, 3.9s Metrics: Wr=3.6486, R2=0.9986, Chi2=0.0371, score=0.0310, accepted=True, E=-7.9457, dE=0.0002 Final refinement results: Wr=3.6486, R2=0.9986, Chi2=0.0371 Best structure saved to 0510/cifs/Match_DyFe10Si2_71.cif Accepted solution: spg=71, Wr=3.6486, R2=0.9986, Chi2=0.0371, score=0.0310, E=-7.9457, dE=0.0002, Good fit found for spg=71, but skipping early stop because only 7 structures have been explored WP #2: spg=71, count=24, dof=4, n_wps=6, wyckoff=[['2a'], ['8k', '4j', '4h', '4g'], ['4i']] ID 8-8: * 26 7 71 Immm 7.85 2a 8k 4j 4h 4g 4i , vol=328.6 ų 0.975, -7.831, 0.015, 0.076 14.152, 0.979, 0.558, -4.3, 11.9s ID 9-15: * 26 7 71 Immm 7.85 2a 8k 4j 4h 4g 4i , vol=328.6 ų 0.974, -7.831, 0.016, 0.089 23.177, 0.943, 1.496, -8.2, 10.8s ID 10-22: * 26 7 71 Immm 7.85 2a 8k 4j 4h 4g 4i , vol=328.6 ų 0.975, -7.831, 0.015, 0.093 12.877, 0.982, 0.462, -3.8, 11.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=71, Wr=3.6486, R2=0.9986, Chi2=0.0371, score=0.0310, E=-7.9457, dE=0.0002, Good fit found early: spg=71, R2=0.9986, Chi2=0.0371, dE_global=0.0002. Stopping search after pair 3/22 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 46.9s 2) Structure inference: 5m 29.0s Total: 13m 15.8s Best solution: spg=71, Wr=3.6486, R2=0.9986, Chi2=0.0371, score=0.0310, E=-7.9457, dE=0.0002, Return best result in spg=71. Best inferred-SG score observed: 0.0310