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H9La4_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH9La4
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9986
Chi20.0145
Rwp/Wr3.665
Statusaccepted
Valid Structures15
Candidates7
Total Time5m 57.6s
Search Details
Phase 1 SGs71
Phase 2 Pairs7
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 21/71: spg=180 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 22/71: spg=172 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 23/71: spg=171 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 24/71: spg=179 | Found 9 cell(s): vol=398.8–1236.8 ų Phase 1 — rank 25/71: spg=178 | Found 9 cell(s): vol=398.8–1236.8 ų Phase 1 — rank 26/71: spg=170 | Found 9 cell(s): vol=398.8–1236.8 ų Phase 1 — rank 27/71: spg=169 | Found 9 cell(s): vol=398.8–1236.8 ų Phase 1 — rank 28/71: spg=167 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 29/71: spg=166 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 30/71: spg=161 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 31/71: spg=160 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 32/71: spg=155 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 33/71: spg=148 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 34/71: spg=146 | Found 2 cell(s): vol=1294.4–1352.8 ų Phase 1 — rank 35/71: spg=165 | Found 12 cell(s): vol=398.8–1390.1 ų Phase 1 — rank 36/71: spg=158 | Found 12 cell(s): vol=398.8–1390.1 ų Phase 1 — rank 37/71: spg=164 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 38/71: spg=163 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 39/71: spg=162 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 40/71: spg=159 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 41/71: spg=157 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 42/71: spg=156 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 43/71: spg=150 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 44/71: spg=149 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 45/71: spg=147 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 46/71: spg=143 | Found 15 cell(s): vol=310.0–1390.1 ų Phase 1 — rank 47/71: spg=154 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 48/71: spg=153 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 49/71: spg=152 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 50/71: spg=151 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 51/71: spg=145 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 52/71: spg=144 | Found 10 cell(s): vol=310.0–1236.8 ų Phase 1 — rank 53/71: spg=139 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 54/71: spg=121 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 55/71: spg=119 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 56/71: spg=107 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 57/71: spg=97 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 58/71: spg=87 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 59/71: spg=82 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 60/71: spg=79 | Found 13 cell(s): vol=89.2–1427.6 ų Phase 1 — rank 61/71: spg=142 | Found 5 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 62/71: spg=140 | Found 9 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 63/71: spg=120 | Found 9 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 64/71: spg=108 | Found 9 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 65/71: spg=110 | Found 5 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 66/71: spg=98 | Found 7 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 67/71: spg=88 | Found 7 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 68/71: spg=80 | Found 7 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 69/71: spg=141 | Found 6 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 70/71: spg=122 | Found 6 cell(s): vol=356.7–1427.6 ų Phase 1 — rank 71/71: spg=109 | Found 6 cell(s): vol=356.7–1427.6 ų Phase 2: ranked 7 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 310.0–1427.6 ų | Total candidates: 7 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 1 139 445.9 0.0001 18 13 0.025 8.877 5.658 2 1 139 356.7 0.0001 27 14 0.029 5.614 11.317 3 1 87 356.7 0.0001 30 14 0.030 5.614 11.317 4 1 87 445.9 0.0001 48 13 0.041 8.877 5.658 5 1 141 1427.6 0.0014 152 17 0.385 7.940 22.646 6 1 164 310.0 0.0253 104 24 0.553 6.501 8.470 7 1 164 398.8 0.0326 117 24 0.735 6.903 9.664 [Pair 1/7] vol=445.9 ų, spg=139, dims= 8.877 5.658: 1 WP choices. WP #1: spg=139, count=2, dof=3, n_wps=4, wyckoff=[['16m', '2b'], ['4e', '4c']] ID 1-4: * 26 5 139 I4/mmm 4.21 16m 2b 4e 4c , vol=445.9 ų 0.346, -3.136, 0.079, 0.073 ID 2-14: * 26 5 139 I4/mmm 4.21 16m 2b 4e 4c , vol=445.9 ų 0.342, -3.009, 0.060, 0.083 [Pair 2/7] vol=356.7 ų, spg=139, dims= 5.614 11.317: 1 WP choices. WP #1: spg=139, count=2, dof=3, n_wps=4, wyckoff=[['16m', '2b'], ['4e', '4c']] ID 3-1: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.004, 0.070 3.665, 0.999, 0.015, 0.0, 8.4s [best-energy-ok] ID 4-3: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.004, 0.085 3.665, 0.999, 0.015, 0.0, 2.7s ID 5-4: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.501, 0.005, 0.067 3.666, 0.999, 0.015, 0.0, 2.8s ID 6-5: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.004, 0.070 3.665, 0.999, 0.015, 0.0, 2.6s ID 7-8: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.501, 0.005, 0.037 3.666, 0.999, 0.015, 0.0, 2.6s ID 8-9: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.501, 0.004, 0.025 3.667, 0.999, 0.015, 0.0, 2.6s ID 9-12: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.004, 0.091 3.667, 0.999, 0.015, 0.0, 2.8s ID 10-14: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.501, 0.004, 0.041 3.667, 0.999, 0.015, 0.0, 2.5s ID 11-15: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.005, 0.046 3.668, 0.999, 0.015, 0.0, 2.6s ID 12-19: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.004, 0.054 3.667, 0.999, 0.015, 0.0, 2.5s ID 13-20: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.502, 0.004, 0.025 3.666, 0.999, 0.015, 0.0, 2.4s ID 14-23: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.987, -4.501, 0.005, 0.097 3.667, 0.999, 0.015, 0.0, 2.8s ID 15-24: * 26 5 139 I4/mmm 5.26 16m 2b 4e 4c , vol=356.7 ų 0.988, -4.501, 0.005, 0.046 3.668, 0.999, 0.015, 0.0, 2.6s Metrics: Wr=3.6650, R2=0.9986, Chi2=0.0145, score=0.0290, accepted=True, E=-4.5008, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.6650, R2=0.9986, Chi2=0.0145 Best structure saved to 0510/cifs/Match_H9La4_139.cif Accepted solution: spg=139, Wr=3.6650, R2=0.9986, Chi2=0.0145, score=0.0290, E=-4.5008, dE=0.0008, Good fit found early: spg=139, R2=0.9986, Chi2=0.0145, dE_global=0.0008. Stopping search after pair 2/7 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 32.1s 2) Structure inference: 3m 25.4s Total: 5m 57.6s Best solution: spg=139, Wr=3.6650, R2=0.9986, Chi2=0.0145, score=0.0290, E=-4.5008, dE=0.0008, Return best result in spg=139. Best inferred-SG score observed: 0.0290