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B2Fe2Lu_139
Solved Structure
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Energy-R2 Fit
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FormulaB2Fe2Lu
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9989
Chi20.0211
Rwp/Wr3.2893
Statusaccepted
Valid Structures10
Candidates47
Total Time5m 56.0s
Search Details
Phase 1 SGs84
Phase 2 Pairs30
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 66/84: spg=139 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 67/84: spg=121 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 68/84: spg=119 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 69/84: spg=107 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 70/84: spg=97 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 71/84: spg=87 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 72/84: spg=82 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 73/84: spg=79 | Found 20 cell(s): vol=111.2–1446.8 ų Phase 1 — rank 74/84: spg=141 | Found 7 cell(s): vol=314.9–1329.0 ų Phase 1 — rank 75/84: spg=110 | Found 9 cell(s): vol=246.3–1349.8 ų Phase 1 — rank 76/84: spg=88 | Found 8 cell(s): vol=314.9–1329.0 ų Phase 1 — rank 77/84: spg=142 | Found 4 cell(s): vol=444.9–1329.0 ų Phase 1 — rank 78/84: spg=140 | Found 14 cell(s): vol=246.3–1446.8 ų Phase 1 — rank 79/84: spg=120 | Found 14 cell(s): vol=246.3–1446.8 ų Phase 1 — rank 80/84: spg=108 | Found 14 cell(s): vol=246.3–1446.8 ų Phase 1 — rank 81/84: spg=98 | Found 12 cell(s): vol=246.3–1349.8 ų Phase 1 — rank 82/84: spg=80 | Found 12 cell(s): vol=246.3–1349.8 ų Phase 1 — rank 83/84: spg=122 | Found 11 cell(s): vol=246.3–1349.8 ų Phase 1 — rank 84/84: spg=109 | Found 11 cell(s): vol=246.3–1349.8 ų Phase 2: ranked 30 (cell, SPG) pair(s) from 84 seed SPG candidates. Volume range: 111.2–891.4 ų | Total candidates: 47 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 7 139 111.2 0.0006 54 0 0.020 3.471 9.226 2 3 107 111.2 0.0006 117 0 0.029 3.471 9.226 3 2 139 444.9 0.0008 24 11 0.103 4.910 18.453 4 1 141 444.9 0.0008 44 11 0.139 4.910 18.453 5 1 140 444.9 0.0008 48 11 0.146 4.910 18.453 6 1 122 444.9 0.0008 56 11 0.157 4.910 18.453 7 1 141 424.9 0.0185 30 6 0.298 13.037 2.500 8 2 139 450.4 0.0062 54 8 0.301 9.217 5.301 9 1 122 450.4 0.0062 55 8 0.304 9.217 5.301 10 1 140 246.3 0.1158 12 12 0.407 6.513 5.806 11 1 122 246.3 0.1158 12 12 0.407 6.513 5.806 12 1 140 450.4 0.0260 37 7 0.417 9.217 5.301 13 1 122 424.9 0.0185 69 6 0.451 13.037 2.500 14 1 176 317.5 0.0079 70 19 0.473 7.500 6.517 15 2 139 424.9 0.0185 78 6 0.480 13.037 2.500 16 1 140 490.9 0.0309 37 11 0.572 9.194 5.808 17 1 87 246.3 0.1158 24 12 0.575 6.513 5.806 18 1 142 891.4 0.0131 60 8 0.602 6.944 18.485 19 1 108 246.3 0.1158 27 12 0.610 6.513 5.806 20 1 109 246.3 0.1158 27 12 0.610 6.513 5.806 21 2 139 246.3 0.1158 30 12 0.643 6.513 5.806 22 1 140 417.3 0.1164 35 6 0.665 9.219 4.910 23 2 139 490.9 0.0309 54 11 0.691 9.194 5.808 24 1 176 363.6 0.0224 50 22 0.696 5.688 12.977 25 1 122 490.9 0.0309 55 11 0.697 9.194 5.808 26 1 176 318.4 0.0341 50 21 0.754 5.318 13.002 27 2 139 417.3 0.1164 54 10 1.036 9.219 4.910 28 2 141 891.4 0.0126 228 13 1.442 6.944 18.485 29 2 164 475.3 0.0157 420 21 1.954 5.303 19.518 30 2 164 449.3 0.1401 236 30 4.062 7.499 9.226 [Pair 1/30] vol=111.2 ų, spg=139, dims= 3.471 9.226: 7 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e'], ['4e'], ['2b']] WP #2: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e'], ['4c'], ['2a']] WP #3: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4c'], ['4e'], ['2a']] WP #4: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['4d'], ['2b']] ID 1-3: * 10 3 139 I4/mmm 9.21 4e 4d 2b , vol=111.2 ų 0.979, -7.426, 0.021, 0.234 3.340, 0.999, 0.022, 0.2, 13.5s [best-energy-ok] ID 2-4: * 10 3 139 I4/mmm 9.21 4e 4d 2b , vol=111.2 ų 0.979, -7.426, 0.021, 0.234 3.340, 0.999, 0.022, 0.2, 1.5s [best-energy-ok] ID 3-6: * 10 3 139 I4/mmm 9.21 4e 4d 2b , vol=111.2 ų 0.980, -7.431, 0.001, 0.099 3.289, 0.999, 0.021, 0.2, 1.9s [best-energy-ok] ID 4-7: * 10 3 139 I4/mmm 9.21 4e 4d 2b , vol=111.2 ų 0.980, -7.431, 0.001, 0.099 3.289, 0.999, 0.021, 0.2, 1.8s Metrics: Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, accepted=True, E=-7.4310, dE=0.0000 Final refinement results: Wr=3.2893, R2=0.9989, Chi2=0.0211 Best structure saved to 0510/cifs/Match_B2Fe2Lu_139.cif Accepted solution: spg=139, Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, E=-7.4310, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 4 structures have been explored WP #5: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4d'], ['4e'], ['2b']] ID 5-3: * 10 3 139 I4/mmm 9.21 4d 4e 2b , vol=111.2 ų 0.730, -7.164, 0.054, 0.094 73.646, 0.441, 10.556, -30.9, 0.8s ID 6-4: * 10 3 139 I4/mmm 9.21 4d 4e 2b , vol=111.2 ų 0.730, -7.164, 0.054, 0.094 73.646, 0.441, 10.556, -30.9, 0.9s ID 7-6: * 10 3 139 I4/mmm 9.21 4d 4e 2b , vol=111.2 ų 0.730, -7.165, 0.052, 0.014 74.250, 0.432, 10.730, -31.2, 1.2s ID 8-7: * 10 3 139 I4/mmm 9.21 4d 4e 2b , vol=111.2 ų 0.730, -7.165, 0.052, 0.014 74.250, 0.432, 10.730, -31.2, 1.1s Accepted solution: spg=139, Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, E=-7.4310, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored WP #6: spg=139, count=2, dof=0, n_wps=3, wyckoff=[['4d'], ['4c'], ['2a']] Accepted solution: spg=139, Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, E=-7.4310, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored WP #7: spg=139, count=2, dof=0, n_wps=3, wyckoff=[['4c'], ['4d'], ['2a']] Accepted solution: spg=139, Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, E=-7.4310, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored [Pair 2/30] vol=111.2 ų, spg=107, dims= 3.471 9.226: 3 WP choices. WP #1: spg=107, count=1, dof=5, n_wps=5, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a']] ID 9-45: * 10 7 107 I4mm 9.21 2a 2a 2a 2a 2a , vol=111.2 ų 0.672, -6.023, 0.243, 0.037 WP #2: spg=107, count=1, dof=4, n_wps=4, wyckoff=[['4b'], ['2a', '2a'], ['2a']] ID 10-2: * 10 6 107 I4mm 9.21 4b 2a 2a 2a , vol=111.2 ų 0.730, -7.164, 0.053, 0.076 74.443, 0.429, 10.786, -31.3, 1.1s 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: 3m 38.9s 2) Structure inference: 2m 17.1s Total: 5m 56.0s Best solution: spg=139, Wr=3.2893, R2=0.9989, Chi2=0.0211, score=0.1784, E=-7.4310, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1784