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H5K3Pd_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH5K3Pd
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9979
Chi20.0209
Rwp/Wr4.4664
Statusaccepted
Valid Structures10
Candidates41
Total Time2h 25m 29.5s
Search Details
Phase 1 SGs117
Phase 2 Pairs20
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 79/117: spg=74 | Found 6 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 80/117: spg=65 | Found 10 cell(s): vol=464.1–1393.6 ų Phase 1 — rank 81/117: spg=46 | Found 6 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 82/117: spg=40 | Found 4 cell(s): vol=928.3–1292.3 ų Phase 1 — rank 83/117: spg=35 | Found 10 cell(s): vol=464.1–1393.6 ų Phase 1 — rank 84/117: spg=21 | Found 6 cell(s): vol=464.1–1393.6 ų Phase 1 — rank 85/117: spg=63 | Found 4 cell(s): vol=928.3–1292.3 ų Phase 1 — rank 86/117: spg=36 | Found 4 cell(s): vol=928.3–1292.3 ų Phase 1 — rank 87/117: spg=66 | Found 3 cell(s): vol=928.3–1291.7 ų Phase 1 — rank 88/117: spg=37 | Found 3 cell(s): vol=928.3–1291.7 ų Phase 1 — rank 89/117: spg=20 | Found 3 cell(s): vol=928.3–1292.3 ų Phase 1 — rank 90/117: spg=19 | Found 4 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 91/117: spg=58 | Found 12 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 92/117: spg=34 | Found 12 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 93/117: spg=48 | Found 9 cell(s): vol=926.9–1291.7 ų Phase 1 — rank 94/117: spg=62 | Found 10 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 95/117: spg=33 | Found 10 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 96/117: spg=52 | Found 7 cell(s): vol=927.9–1292.3 ų Phase 1 — rank 97/117: spg=57 | Found 8 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 98/117: spg=29 | Found 8 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 99/117: spg=71 | Found 9 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 100/117: spg=44 | Found 9 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 101/117: spg=24 | Found 2 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 102/117: spg=23 | Found 2 cell(s): vol=927.9–1291.7 ų Phase 1 — rank 103/117: spg=60 | Found 5 cell(s): vol=927.9–1292.3 ų Phase 1 — rank 104/117: spg=49 | Found 8 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 105/117: spg=27 | Found 5 cell(s): vol=646.1–1292.3 ų Phase 1 — rank 106/117: spg=56 | Found 5 cell(s): vol=927.9–1292.3 ų Phase 1 — rank 107/117: spg=61 | Found 3 cell(s): vol=1292.3–1292.3 ų Phase 1 — rank 108/117: spg=54 | Found 3 cell(s): vol=1292.3–1292.3 ų Phase 1 — rank 109/117: spg=39 | Found 2 cell(s): vol=1292.3–1292.3 ų Phase 1 — rank 110/117: spg=67 | Found 2 cell(s): vol=1292.3 ų Phase 1 — rank 111/117: spg=41 | Found 1 cell(s): vol=1292.3 ų Phase 1 — rank 112/117: spg=64 | Found 1 cell(s): vol=1292.3 ų Phase 1 — rank 113/117: spg=12 | Found 22 cell(s): vol=464.2–1429.8 ų Phase 1 — rank 114/117: spg=8 | Found 22 cell(s): vol=464.2–1429.8 ų Phase 1 — rank 115/117: spg=5 | Found 22 cell(s): vol=464.2–1429.8 ų Phase 1 — rank 116/117: spg=15 | Found 10 cell(s): vol=911.2–1429.8 ų Phase 1 — rank 117/117: spg=9 | Found 10 cell(s): vol=911.2–1429.8 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 117 seed SPG candidates. Volume range: 322.7–1429.8 ų | Total candidates: 41 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 1 127 322.7 0.0004 19 10 0.027 7.407 5.883 2 1 65 645.9 0.0002 80 6 0.044 10.480 10.476 5.883 3 1 51 322.9 0.0002 63 20 0.046 7.410 5.883 7.407 4 1 136 645.4 0.0004 63 15 0.080 7.407 11.766 5 2 55 645.9 0.0002 320 6 0.087 10.480 10.476 5.883 6 4 38 645.9 0.0002 645 6 0.124 5.883 10.480 10.476 7 2 63 1291.7 0.0002 348 12 0.175 10.480 10.476 11.766 8 1 57 646.1 0.0006 117 30 0.185 7.407 7.415 11.766 9 2 55 646.1 0.0006 224 30 0.256 7.407 7.415 11.766 10 2 58 646.1 0.0006 224 30 0.256 7.407 7.415 11.766 11 2 63 1292.3 0.0007 399 14 0.340 11.766 14.829 7.407 12 4 62 646.1 0.0006 486 30 0.378 7.407 11.766 7.415 13 1 15 1026.8 0.0204 242 8 0.723 7.907 13.552 9.679 81.890 14 6 12 581.5 0.0166 680 6 0.741 9.433 11.766 6.671 51.770 15 1 15 1133.7 0.0366 238 5 0.777 12.603 7.828 12.310 68.990 16 1 15 1429.8 0.0146 286 8 0.811 22.240 9.699 6.647 85.800 17 6 12 581.6 0.0291 642 6 0.901 9.433 11.766 5.273 83.590 18 1 15 1080.9 0.0388 334 7 1.063 6.346 25.697 6.961 72.230 19 1 15 1081.0 0.0388 341 7 1.074 6.346 25.697 7.859 57.510 20 1 15 1399.2 0.0163 415 10 1.118 9.021 31.302 6.032 55.230 [Pair 1/20] vol=322.7 ų, spg=127, dims= 7.407 5.883: 1 WP choices. WP #1: spg=127, count=2, dof=3, n_wps=5, wyckoff=[['8k', '2b'], ['4h', '2a'], ['2d']] ID 1-5: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.981, -3.077, 0.001, 0.034 4.471, 0.998, 0.021, -0.3, 9.4s [best-energy-ok] ID 2-6: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.924, -3.002, 0.011, 0.365 4.931, 0.997, 0.026, -0.5, 4.3s ID 3-9: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.983, -3.077, 0.001, 0.040 4.466, 0.998, 0.021, -0.3, 2.2s [best-energy-ok] ID 4-13: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.978, -2.772, 0.013, 0.095 4.640, 0.998, 0.023, -0.4, 3.4s ID 5-14: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.924, -3.004, 0.013, 0.362 4.650, 0.998, 0.023, -0.4, 4.8s ID 6-15: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.982, -2.696, 0.028, 0.068 4.639, 0.998, 0.023, -0.4, 2.8s ID 7-19: * 18 5 127 P4/mbm 2.35 8k 2b 4h 2a 2d , vol=322.7 ų 0.924, -3.002, 0.011, 0.365 4.931, 0.997, 0.026, -0.5, 4.3s Metrics: Wr=4.4664, R2=0.9979, Chi2=0.0209, score=-0.2939, accepted=True, E=-3.0772, dE=0.0000 Final refinement results: Wr=4.4664, R2=0.9979, Chi2=0.0209 Best structure saved to 0510/cifs/Match_H5K3Pd_127.cif Accepted solution: spg=127, Wr=4.4664, R2=0.9979, Chi2=0.0209, score=-0.2939, E=-3.0772, dE=0.0000, Good fit found for spg=127, but skipping early stop because only 7 structures have been explored [Pair 2/20] vol=645.9 ų, spg=65, dims= 10.480 10.476 5.883: 1 WP choices. WP #1: spg=65, count=3, dof=8, n_wps=9, wyckoff=[['8p', '4j', '4j', '4g'], ['4j', '4i', '2c', '2a'], ['4j']] [Pair 3/20] vol=322.9 ų, spg=51, dims= 7.410 5.883 7.407: 1 WP choices. WP #1: spg=51, count=1, dof=9, n_wps=6, wyckoff=[['4j', '4i', '2f'], ['4j', '2e'], ['2e']] ID 8-1: * 18 12 51 Pmma 2.35 4j 4i 2f 4j 2e 2e , vol=322.9 ų 0.866, -2.723, 0.022, 0.097 51.517, 0.721, 2.786, -20.1, 27.9s ID 9-4: * 18 12 51 Pmma 2.35 4j 4i 2f 4j 2e 2e , vol=322.9 ų 0.878, -2.789, 0.014, 0.084 54.140, 0.692, 3.077, -21.2, 3.3s ID 10-6: * 18 12 51 Pmma 2.35 4j 4i 2f 4j 2e 2e , vol=322.9 ų 0.877, -2.690, 0.027, 0.129 24.105, 0.939, 0.610, -8.4, 14.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 19.6s 2) Structure inference: 2h 20m 09.9s Total: 2h 25m 29.5s Best solution: spg=127, Wr=4.4664, R2=0.9979, Chi2=0.0209, score=-0.2939, E=-3.0772, dE=0.0000, Return best result in spg=127. Best inferred-SG score observed: -0.2939