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Cu4Li5P6_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4Li5P6
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9985
Chi20.0473
Rwp/Wr3.622
Statusaccepted
Valid Structures27
Candidates6
Total Time16m 59.7s
Search Details
Phase 1 SGs34
Phase 2 Pairs6
Refined Structures19
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 12/34: spg=71 | Found 18 cell(s): vol=425.8–1277.8 ų Phase 1 — rank 13/34: spg=44 | Found 18 cell(s): vol=425.8–1277.8 ų Phase 1 — rank 14/34: spg=24 | Found 3 cell(s): vol=425.8–1277.8 ų Phase 1 — rank 15/34: spg=23 | Found 3 cell(s): vol=425.8–1277.8 ų Phase 1 — rank 16/34: spg=62 | Found 6 cell(s): vol=851.6–1277.8 ų Phase 1 — rank 17/34: spg=33 | Found 6 cell(s): vol=851.6–1277.8 ų Phase 1 — rank 18/34: spg=56 | Found 4 cell(s): vol=851.6–851.9 ų Phase 1 — rank 19/34: spg=51 | Found 8 cell(s): vol=851.6–1277.8 ų Phase 1 — rank 20/34: spg=28 | Found 8 cell(s): vol=851.6–1277.8 ų Phase 1 — rank 21/34: spg=26 | Found 5 cell(s): vol=851.6–1277.8 ų Phase 1 — rank 22/34: spg=49 | Found 4 cell(s): vol=851.6–851.9 ų Phase 1 — rank 23/34: spg=27 | Found 2 cell(s): vol=851.6–851.9 ų Phase 1 — rank 24/34: spg=53 | Found 2 cell(s): vol=1277.8 ų Phase 1 — rank 25/34: spg=30 | Found 2 cell(s): vol=1277.8–1277.8 ų Phase 1 — rank 26/34: spg=55 | Found 2 cell(s): vol=1277.8 ų Phase 1 — rank 27/34: spg=32 | Found 2 cell(s): vol=1277.8 ų Phase 1 — rank 28/34: spg=57 | Found 1 cell(s): vol=1277.8 ų Phase 1 — rank 29/34: spg=29 | Found 1 cell(s): vol=1277.8 ų Phase 1 — rank 30/34: spg=12 | Found 6 cell(s): vol=425.8–1053.6 ų Phase 1 — rank 31/34: spg=8 | Found 6 cell(s): vol=425.8–1053.6 ų Phase 1 — rank 32/34: spg=5 | Found 6 cell(s): vol=425.8–1053.6 ų Phase 1 — rank 33/34: spg=15 | Found 2 cell(s): vol=851.9–851.9 ų Phase 1 — rank 34/34: spg=9 | Found 2 cell(s): vol=851.9–851.9 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 34 seed SPG candidates. Volume range: 425.8–425.8 ų | Total candidates: 6 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 71 425.8 0.0013 36 4 0.071 12.588 8.749 3.866 2 1 71 425.8 0.0013 41 4 0.076 12.588 3.866 8.749 3 1 71 425.8 0.0013 48 4 0.082 8.749 12.588 3.866 4 1 71 425.8 0.0013 57 4 0.089 8.749 3.866 12.588 5 1 71 425.8 0.0013 68 4 0.098 3.866 12.588 8.749 6 1 71 425.8 0.0013 72 4 0.101 3.866 8.749 12.588 [Pair 1/6] vol=425.8 ų, spg=71, dims= 12.588 8.749 3.866: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] [Pair 2/6] vol=425.8 ų, spg=71, dims= 12.588 3.866 8.749: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] [Pair 3/6] vol=425.8 ų, spg=71, dims= 8.749 12.588 3.866: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] [Pair 4/6] vol=425.8 ų, spg=71, dims= 8.749 3.866 12.588: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] ID 1-55: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.583, 0.125, 0.085, 0.179 [Pair 5/6] vol=425.8 ų, spg=71, dims= 3.866 12.588 8.749: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] ID 2-3: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.721, -3.873, 0.087, 0.063 80.637, 0.277, 23.459, -36.5, 13.4s [best-energy-ok] ID 3-5: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.866, -3.956, 0.050, 0.094 62.751, 0.562, 14.206, -27.1, 4.1s [best-energy-ok] ID 4-20: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.901, -4.136, 0.011, 0.100 50.086, 0.721, 9.051, -20.8, 9.7s [best-energy-ok] ID 5-23: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.723, -3.895, 0.049, 0.099 85.906, 0.179, 26.625, -39.4, 1.6s ID 6-31: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.832, -4.189, 0.004, 0.078 61.285, 0.582, 13.551, -26.4, 11.4s ID 7-42: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.830, -4.189, 0.004, 0.071 59.207, 0.610, 12.647, -25.3, 23.4s ID 8-48: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.798, -4.002, 0.003, 0.087 88.906, 0.121, 28.518, -41.1, 1.5s ID 9-55: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.899, -4.119, 0.022, 0.173 73.921, 0.392, 19.715, -32.9, 5.5s ID 10-59: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.876, -4.012, 0.012, 0.097 78.075, 0.322, 21.993, -35.1, 2.0s ID 11-62: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.830, -4.188, 0.002, 0.092 58.832, 0.615, 12.488, -25.1, 28.8s ID 12-68: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.832, -4.189, 0.002, 0.087 60.789, 0.589, 13.332, -26.1, 11.2s Metrics: Wr=50.0864, R2=0.7210, Chi2=9.0509, score=-20.7632, accepted=False, E=-4.1363, dE=0.0531 Final refinement results: Wr=50.0864, R2=0.7210, Chi2=9.0509 Best structure saved to 0510/cifs/Match_Cu4Li5P6_71.cif [Pair 6/6] vol=425.8 ų, spg=71, dims= 3.866 8.749 12.588: 1 WP choices. WP #1: spg=71, count=2, dof=7, n_wps=6, wyckoff=[['8l'], ['4i', '4h', '2a'], ['8l', '4j']] ID 13-3: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.721, -3.456, 0.129, 0.074 ID 14-5: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.758, -3.786, 0.098, 0.339 83.718, 0.221, 25.287, -38.2, 11.8s ID 15-8: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.704, -4.063, 0.060, 0.079 78.258, 0.319, 22.096, -35.2, 32.6s ID 16-15: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.657, -4.019, 0.046, 0.090 ID 17-19: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.973, -4.313, 0.003, 0.075 3.622, 0.999, 0.047, 0.0, 4.5s [best-energy-ok] ID 18-20: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.950, -4.238, 0.018, 0.089 5.912, 0.996, 0.126, -0.9, 11.8s Refinement failed; continuing search without refined metrics. ID 19-22: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.855, -3.995, 0.028, 0.092 [refine-failed] ID 20-31: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.897, -4.159, 0.008, 0.182 73.151, 0.405, 19.306, -32.5, 9.0s ID 21-38: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.699, -3.841, 0.032, 0.093 ID 22-43: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.698, -3.738, 0.042, 0.065 ID 23-48: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.712, -3.640, 0.013, 0.079 ID 24-55: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.808, -3.907, 0.084, 0.090 73.588, 0.398, 19.538, -32.7, 2.3s ID 25-59: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.790, -3.922, 0.034, 0.070 83.322, 0.228, 25.048, -38.0, 27.6s ID 26-60: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.721, -3.777, 0.041, 0.090 ID 27-62: * 30 10 71 Immm 3.70 8l 4i 4h 2a 8l 4j , vol=425.8 ų 0.881, -4.216, 0.012, 0.099 69.583, 0.462, 17.468, -30.6, 2.8s Metrics: Wr=3.6220, R2=0.9985, Chi2=0.0473, score=0.0395, accepted=True, E=-4.3130, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6220, R2=0.9985, Chi2=0.0473 Best structure saved to 0510/cifs/Match_Cu4Li5P6_71.cif Accepted solution: spg=71, Wr=3.6220, R2=0.9985, Chi2=0.0473, score=0.0395, E=-4.3130, dE=0.0000, Good fit found early: spg=71, R2=0.9985, Chi2=0.0473, dE_global=0.0000. Stopping search after pair 6/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 19.4s 2) Structure inference: 12m 40.2s Total: 16m 59.7s Best solution: spg=71, Wr=3.6220, R2=0.9985, Chi2=0.0473, score=0.0395, E=-4.3130, dE=0.0000, Return best result in spg=71. Best inferred-SG score observed: 0.0395