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Cu2LiP2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2LiP2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9981
Chi20.0368
Rwp/Wr4.1531
Statusaccepted
Valid Structures19
Candidates63
Total Time5m 28.3s
Search Details
Phase 1 SGs71
Phase 2 Pairs33
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 57/71: spg=97 | Found 14 cell(s): vol=143.9–1446.1 ų Phase 1 — rank 58/71: spg=87 | Found 14 cell(s): vol=143.9–1446.1 ų Phase 1 — rank 59/71: spg=82 | Found 14 cell(s): vol=143.9–1446.1 ų Phase 1 — rank 60/71: spg=79 | Found 14 cell(s): vol=143.9–1446.1 ų Phase 1 — rank 61/71: spg=142 | Found 4 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 62/71: spg=110 | Found 4 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 63/71: spg=141 | Found 7 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 64/71: spg=88 | Found 7 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 65/71: spg=140 | Found 8 cell(s): vol=575.5–1446.1 ų Phase 1 — rank 66/71: spg=120 | Found 8 cell(s): vol=575.5–1446.1 ų Phase 1 — rank 67/71: spg=108 | Found 8 cell(s): vol=575.5–1446.1 ų Phase 1 — rank 68/71: spg=98 | Found 8 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 69/71: spg=80 | Found 8 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 70/71: spg=122 | Found 7 cell(s): vol=575.9–1446.1 ų Phase 1 — rank 71/71: spg=109 | Found 7 cell(s): vol=575.9–1446.1 ų Phase 2: ranked 33 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 143.9–1209.1 ų | Total candidates: 63 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 7 139 143.9 0.0002 54 0 0.012 3.884 9.535 2 3 107 143.9 0.0002 117 0 0.017 3.884 9.535 3 1 150 144.1 0.0010 15 5 0.027 5.503 5.493 4 2 189 144.1 0.0010 20 5 0.032 5.503 5.493 5 2 187 144.1 0.0010 40 5 0.045 5.503 5.493 6 2 186 144.1 0.0010 50 5 0.050 5.503 5.493 7 2 164 144.1 0.0010 50 5 0.050 5.503 5.493 8 7 194 144.1 0.0010 60 5 0.055 5.503 5.493 9 2 156 144.1 0.0010 100 5 0.071 5.503 5.493 10 2 139 575.9 0.0023 30 12 0.160 5.493 19.082 11 1 142 1151.9 0.0010 66 5 0.164 7.772 19.068 12 1 140 575.5 0.0017 39 13 0.170 7.769 9.535 13 2 139 575.5 0.0017 42 13 0.176 7.769 9.535 14 1 141 610.8 0.0045 30 9 0.191 9.533 6.722 15 1 176 431.7 0.0028 50 13 0.203 5.499 16.484 16 1 141 575.9 0.0023 48 12 0.203 5.493 19.082 17 1 176 432.2 0.0010 90 19 0.212 9.531 5.493 18 1 140 610.8 0.0028 39 13 0.212 9.533 6.722 19 1 140 575.9 0.0023 53 12 0.213 5.493 19.082 20 1 122 575.9 0.0023 63 12 0.232 5.493 19.082 21 2 139 610.8 0.0028 54 13 0.250 9.533 6.722 22 1 141 638.0 0.0054 30 14 0.256 10.987 5.285 23 1 148 628.1 0.0051 57 9 0.281 9.524 7.996 24 1 122 610.8 0.0045 57 12 0.301 9.533 6.722 25 2 164 576.4 0.0008 188 20 0.334 11.007 5.493 26 1 122 638.0 0.0054 60 14 0.362 10.987 5.285 27 2 139 638.0 0.0054 60 14 0.362 10.987 5.285 28 2 141 1151.9 0.0010 246 8 0.388 7.772 19.068 29 2 141 1209.1 0.0060 160 13 0.823 15.551 5.000 30 2 164 576.2 0.0078 460 15 1.143 5.508 21.928 31 2 164 579.5 0.0125 212 26 1.220 9.515 7.390 32 2 164 629.8 0.0204 212 30 1.659 9.536 7.996 33 2 141 1167.9 0.0375 212 17 2.195 9.003 14.408 [Pair 1/33] vol=143.9 ų, spg=139, dims= 3.884 9.535: 7 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e'], ['2b'], ['4e']] ID 1-5: * 10 4 139 I4/mmm 4.52 4e 2b 4e , vol=143.9 ų 0.546, -3.382, 0.120, 0.085 ID 2-13: * 10 4 139 I4/mmm 4.52 4e 2b 4e , vol=143.9 ų 0.546, -3.382, 0.122, 0.099 ID 3-14: * 10 4 139 I4/mmm 4.52 4e 2b 4e , vol=143.9 ų 0.547, -3.382, 0.123, 0.075 WP #2: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['4c']] ID 4-3: * 10 3 139 I4/mmm 4.52 4e 2a 4c , vol=143.9 ų 0.677, -3.409, 0.012, 0.496 ID 5-4: * 10 3 139 I4/mmm 4.52 4e 2a 4c , vol=143.9 ų 0.677, -3.409, 0.012, 0.496 ID 6-5: * 10 3 139 I4/mmm 4.52 4e 2a 4c , vol=143.9 ų 0.648, -3.432, 0.028, 0.220 ID 7-8: * 10 3 139 I4/mmm 4.52 4e 2a 4c , vol=143.9 ų 0.648, -3.432, 0.028, 0.220 WP #3: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4c'], ['2a'], ['4e']] ID 8-1: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.879, -3.756, 0.179, 0.020 8.874, 0.991, 0.168, -2.1, 16.0s [best-energy-ok] ID 9-3: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.704, -3.355, 0.006, 0.273 63.046, 0.568, 8.490, -26.1, 1.1s ID 10-4: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.704, -3.355, 0.006, 0.273 63.046, 0.568, 8.490, -26.1, 1.1s ID 11-5: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.879, -3.756, 0.179, 0.018 8.874, 0.991, 0.168, -2.1, 8.6s ID 12-8: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.879, -3.756, 0.179, 0.018 8.874, 0.991, 0.168, -2.1, 8.8s ID 13-9: * 10 3 139 I4/mmm 4.52 4c 2a 4e , vol=143.9 ų 0.879, -3.756, 0.179, 0.020 8.874, 0.991, 0.168, -2.1, 8.8s [best-energy-ok] Metrics: Wr=8.8735, R2=0.9914, Chi2=0.1682, score=-2.0959, accepted=False, E=-3.7565, dE=0.0000 Final refinement results: Wr=8.8735, R2=0.9914, Chi2=0.1682 Best structure saved to 0510/cifs/Match_Cu2LiP2_139.cif Excellent r2 fit (not strictly accepted: R2=0.9914, Chi2=0.1682, dE_global=0.0000) for spg=139. Will finish remaining WPs for pair 1, then stop. WP #4: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['2b'], ['4d']] ID 14-3: * 10 3 139 I4/mmm 4.52 4e 2b 4d , vol=143.9 ų 0.699, -4.149, 0.033, 0.063 ID 15-4: * 10 3 139 I4/mmm 4.52 4e 2b 4d , vol=143.9 ų 0.699, -4.149, 0.033, 0.063 ID 16-6: * 10 3 139 I4/mmm 4.52 4e 2b 4d , vol=143.9 ų 0.695, -4.149, 0.032, 0.085 ID 17-7: * 10 3 139 I4/mmm 4.52 4e 2b 4d , vol=143.9 ų 0.695, -4.149, 0.032, 0.085 WP #5: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4d'], ['2b'], ['4e']] ID 18-6: * 10 3 139 I4/mmm 4.52 4d 2b 4e , vol=143.9 ų 0.915, -4.477, 0.008, 0.041 4.153, 0.998, 0.037, -0.2, 1.8s [best-energy-ok] ID 19-7: * 10 3 139 I4/mmm 4.52 4d 2b 4e , vol=143.9 ų 0.915, -4.477, 0.008, 0.041 4.153, 0.998, 0.037, -0.2, 1.9s Metrics: Wr=4.1531, R2=0.9981, Chi2=0.0368, score=-0.1714, accepted=True, E=-4.4768, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.1531, R2=0.9981, Chi2=0.0368 Best structure saved to 0510/cifs/Match_Cu2LiP2_139.cif Accepted solution: spg=139, Wr=4.1531, R2=0.9981, Chi2=0.0368, score=-0.1714, E=-4.4768, dE=0.0000, Good fit found early: spg=139, R2=0.9981, Chi2=0.0368, dE_global=0.0000. Stopping search after pair 1/33 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 51.1s 2) Structure inference: 2m 37.2s Total: 5m 28.3s Best solution: spg=139, Wr=4.1531, R2=0.9981, Chi2=0.0368, score=-0.1714, E=-4.4768, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.1714