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AsAuCa_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsAuCa
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9989
Chi20.0256
Rwp/Wr3.2651
Statusaccepted
Valid Structures10
Candidates117
Total Time4m 33.9s
Search Details
Phase 1 SGs70
Phase 2 Pairs25
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 51/70: spg=148 | Found 1 cell(s): vol=1247.3 ų Phase 1 — rank 52/70: spg=146 | Found 1 cell(s): vol=1247.3 ų Phase 1 — rank 53/70: spg=141 | Found 1 cell(s): vol=1439.2 ų Phase 1 — rank 54/70: spg=140 | Found 2 cell(s): vol=998.0–1136.6 ų Phase 1 — rank 55/70: spg=120 | Found 2 cell(s): vol=998.0–1136.6 ų Phase 1 — rank 56/70: spg=108 | Found 2 cell(s): vol=998.0–1136.6 ų Phase 1 — rank 57/70: spg=110 | Found 1 cell(s): vol=1136.6 ų Phase 1 — rank 58/70: spg=88 | Found 1 cell(s): vol=1439.2 ų Phase 1 — rank 59/70: spg=122 | Found 2 cell(s): vol=1136.6–1439.2 ų Phase 1 — rank 60/70: spg=109 | Found 2 cell(s): vol=1136.6–1439.2 ų Phase 1 — rank 61/70: spg=139 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 62/70: spg=121 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 63/70: spg=119 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 64/70: spg=107 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 65/70: spg=97 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 66/70: spg=87 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 67/70: spg=82 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 68/70: spg=79 | Found 3 cell(s): vol=998.0–1439.2 ų Phase 1 — rank 69/70: spg=98 | Found 2 cell(s): vol=1136.6–1439.2 ų Phase 1 — rank 70/70: spg=80 | Found 2 cell(s): vol=1136.6–1439.2 ų Phase 2: ranked 25 (cell, SPG) pair(s) from 70 seed SPG candidates. Volume range: 138.5–1247.3 ų | Total candidates: 117 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 12 194 138.5 0.0007 0 4 0.023 4.461 8.034 2 3 191 138.5 0.0007 24 4 0.111 4.461 8.034 3 3 187 138.5 0.0007 48 4 0.157 4.461 8.034 4 3 186 138.5 0.0007 72 4 0.192 4.461 8.034 5 3 156 138.5 0.0007 144 4 0.271 4.461 8.034 6 7 164 138.5 0.0007 144 4 0.271 4.461 8.034 7 3 174 277.0 0.0012 72 10 0.518 4.461 16.074 8 3 194 415.4 0.0007 72 21 0.697 7.727 8.034 9 9 194 277.0 0.0012 192 10 0.846 4.461 16.074 10 6 190 415.4 0.0007 174 21 1.084 7.727 8.034 11 3 186 415.4 0.0007 216 21 1.207 7.727 8.034 12 6 180 415.8 0.0041 168 6 1.246 4.461 24.122 13 1 175 831.0 0.0009 84 27 1.332 7.726 16.074 14 3 194 415.8 0.0041 216 6 1.413 4.461 24.122 15 6 190 415.8 0.0041 216 6 1.413 4.461 24.122 16 3 186 553.9 0.0007 216 24 1.486 8.922 8.034 17 10 164 277.0 0.0013 816 10 1.773 4.461 16.074 18 1 148 1247.3 0.0043 114 10 2.274 7.727 24.122 19 3 186 415.8 0.0041 648 6 2.448 4.461 24.122 20 11 156 277.0 0.0013 2112 10 2.852 4.461 16.074 21 3 186 554.3 0.0043 612 7 2.996 4.461 32.163 22 3 186 498.9 0.0229 180 12 3.833 16.074 2.229 23 3 120 998.0 0.0308 207 9 5.741 11.364 7.728 24 3 120 1136.6 0.0207 213 11 5.806 11.366 8.798 25 6 166 1247.3 0.0043 762 10 5.879 7.727 24.122 [Pair 1/25] vol=138.5 ų, spg=194, dims= 4.461 8.034: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] ID 1-1: * 6 2 194 P63/mmc 7.48 2d 2b 2c , vol=138.5 ų 0.842, -3.221, 0.141, 0.000 51.483, 0.727, 6.366, -20.8, 24.3s [best-energy-ok] Metrics: Wr=51.4831, R2=0.7265, Chi2=6.3659, score=-20.7767, accepted=False, E=-3.2210, dE=0.0000 Final refinement results: Wr=51.4831, R2=0.7265, Chi2=6.3659 Best structure saved to 0510/cifs/Match_AsAuCa_194.cif WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 2-1: * 6 2 194 P63/mmc 7.48 2d 2c 2b , vol=138.5 ų 0.860, -3.099, 0.143, 0.000 53.603, 0.704, 6.901, -21.8, 15.3s WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] ID 3-1: * 6 2 194 P63/mmc 7.48 2b 2d 2c , vol=138.5 ų 0.822, -3.168, 0.142, 0.000 61.716, 0.607, 9.148, -25.6, 2.7s [best-energy-ok] Metrics: Wr=61.7156, R2=0.6070, Chi2=9.1479, score=-25.6053, accepted=False, E=-3.1679, dE=0.0531 WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']] ID 4-1: * 6 2 194 P63/mmc 7.48 2c 2a 2b , vol=138.5 ų 0.865, -0.569, 0.210, 0.000 61.356, 0.612, 9.042, -25.4, 10.5s WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']] ID 5-1: * 6 2 194 P63/mmc 7.48 2c 2b 2a , vol=138.5 ų 0.811, -1.491, 0.207, 0.000 61.255, 0.613, 9.012, -25.4, 9.4s WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']] ID 6-1: * 6 2 194 P63/mmc 7.48 2a 2c 2b , vol=138.5 ų 0.802, -0.751, 0.243, 0.000 58.514, 0.647, 8.223, -24.1, 7.7s WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']] WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']] ID 7-1: * 6 2 194 P63/mmc 7.48 2b 2c 2a , vol=138.5 ų 0.778, -1.491, 0.237, 0.000 WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']] WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']] ID 8-1: * 6 2 194 P63/mmc 7.48 2a 2d 2c , vol=138.5 ų 0.925, -3.405, 0.017, 0.000 21.723, 0.951, 1.133, -7.5, 2.2s [best-energy-ok] Metrics: Wr=21.7233, R2=0.9513, Chi2=1.1334, score=-7.4890, accepted=False, E=-3.4047, dE=0.0000 Final refinement results: Wr=21.7233, R2=0.9513, Chi2=1.1334 Best structure saved to 0510/cifs/Match_AsAuCa_194.cif WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']] ID 9-1: * 6 2 194 P63/mmc 7.48 2d 2a 2c , vol=138.5 ų 0.822, -3.505, 0.032, 0.000 59.519, 0.634, 8.508, -24.6, 6.4s [best-energy-ok] Metrics: Wr=59.5193, R2=0.6345, Chi2=8.5084, score=-24.5577, accepted=False, E=-3.5054, dE=0.0000 WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']] ID 10-1: * 6 2 194 P63/mmc 7.48 2d 2c 2a , vol=138.5 ų 0.988, -4.185, 0.002, 0.000 3.265, 0.999, 0.026, 0.2, 2.1s [best-energy-ok] Metrics: Wr=3.2651, R2=0.9989, Chi2=0.0256, score=0.1872, accepted=True, E=-4.1852, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2651, R2=0.9989, Chi2=0.0256 Best structure saved to 0510/cifs/Match_AsAuCa_194.cif Accepted solution: spg=194, Wr=3.2651, R2=0.9989, Chi2=0.0256, score=0.1872, E=-4.1852, dE=0.0000, Good fit found early: spg=194, R2=0.9989, Chi2=0.0256, dE_global=0.0000. Stopping search after pair 1/25 and 12 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 25.3s 2) Structure inference: 2m 08.6s Total: 4m 33.9s Best solution: spg=194, Wr=3.2651, R2=0.9989, Chi2=0.0256, score=0.1872, E=-4.1852, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: 0.1872