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Al3EuSi_107

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAl3EuSi
Crystal Systemtetragonal
Input SG107
Solved SG119
R20.9983
Chi20.0361
Rwp/Wr3.9852
Statusaccepted
Valid Structures10
Candidates15
Total Time3m 04.0s
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Search Details

Phase 1 SGs64
Phase 2 Pairs7
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank  9/64: spg=189 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 10/64: spg=187 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 11/64: spg=186 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 12/64: spg=183 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 13/64: spg=182 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 14/64: spg=181 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 15/64: spg=180 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 16/64: spg=179 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 17/64: spg=178 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 18/64: spg=177 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 19/64: spg=176 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 20/64: spg=175 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 21/64: spg=174 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 22/64: spg=173 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 23/64: spg=172 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 24/64: spg=171 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 25/64: spg=170 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 26/64: spg=169 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 27/64: spg=168 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 28/64: spg=165 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 29/64: spg=158 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 30/64: spg=164 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 31/64: spg=163 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 32/64: spg=162 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 33/64: spg=159 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 34/64: spg=157 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 35/64: spg=156 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 36/64: spg=154 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 37/64: spg=153 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 38/64: spg=152 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 39/64: spg=151 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 40/64: spg=150 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 41/64: spg=149 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 42/64: spg=147 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 43/64: spg=145 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 44/64: spg=144 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 45/64: spg=143 | Found 2 cell(s): vol=1233.2–1368.7 Å³
Phase 1 — rank 46/64: spg=139 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 47/64: spg=121 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 48/64: spg=119 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 49/64: spg=107 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 50/64: spg=97 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 51/64: spg=87 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 52/64: spg=82 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 53/64: spg=79 | Found 4 cell(s): vol=205.1–1025.7 Å³
Phase 1 — rank 54/64: spg=142 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 55/64: spg=110 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 56/64: spg=141 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 57/64: spg=122 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 58/64: spg=109 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 59/64: spg=88 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 60/64: spg=140 | Found 2 cell(s): vol=820.5–1025.7 Å³
Phase 1 — rank 61/64: spg=120 | Found 2 cell(s): vol=820.5–1025.7 Å³
Phase 1 — rank 62/64: spg=108 | Found 2 cell(s): vol=820.5–1025.7 Å³
Phase 1 — rank 63/64: spg=98 | Found 1 cell(s): vol=820.5 Å³
Phase 1 — rank 64/64: spg=80 | Found 1 cell(s): vol=820.5 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 64 seed SPG candidates. Volume range: 205.1–1368.7 Å³ | Total candidates: 15
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     2     119   205.1       0.0002   20        0        0.007        4.346    10.863
2     1     107   205.1       0.0002   40        0        0.010        4.346    10.863
3     2     141   820.5       0.0002   96        6        0.080        6.146    21.726
4     1     119   820.5       0.0002   87        9        0.090        6.146    21.726
5     3     87    820.5       0.0002   216       9        0.142        6.146    21.726
6     4     139   820.5       0.0002   246       9        0.151        6.146    21.726
7     2     194   1368.7      0.0131   216       26       1.498       18.805     4.470


[Pair 1/7] vol=205.1 Å³, spg=119, dims=   4.346    10.863: 2 WP choices.
WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['4e', '2c'], ['2a'], ['2d']]
ID  1-4: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.969, -5.664, 0.002, 0.095  3.985,  0.998,  0.036, -0.1, 7.5s [best-energy-ok]
ID  2-5: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.969, -5.664, 0.002, 0.098  3.985,  0.998,  0.036, -0.1, 1.7s [best-energy-ok]
ID  3-6: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.775, 1.908, 0.112, 0.092
ID  4-7: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.775, 1.908, 0.112, 0.092
ID  5-8: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.969, -5.664, 0.002, 0.098  3.985,  0.998,  0.036, -0.1, 1.7s
ID  6-9: * 10   3  119 I-4m2          4.23 4e 2c 2a 2d ,  vol=205.1 Å³ 0.969, -5.664, 0.002, 0.095  3.985,  0.998,  0.036, -0.1, 1.7s
Metrics: Wr=3.9852, R2=0.9983, Chi2=0.0361, score=-0.1038, accepted=True, E=-5.6638, dE=0.0000

Final refinement results: Wr=3.9852, R2=0.9983, Chi2=0.0361
Best structure saved to 0510/cifs/Match_Al3EuSi_119.cif
Accepted solution: spg=119, Wr=3.9852, R2=0.9983, Chi2=0.0361, score=-0.1038, E=-5.6638, dE=0.0000, 
Good fit found for spg=119, but skipping early stop because only 6 structures have been explored 
WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['4e', '2c'], ['2d'], ['2a']]
ID  7-3: * 10   3  119 I-4m2          4.23 4e 2c 2d 2a ,  vol=205.1 Å³ 0.824, -3.066, 0.271, 0.030 55.139,  0.676,  6.908, -22.4, 8.8s
ID  8-5: * 10   3  119 I-4m2          4.23 4e 2c 2d 2a ,  vol=205.1 Å³ 0.915, -4.887, 0.061, 0.044 41.796,  0.814,  3.969, -16.3, 13.9s
ID  9-8: * 10   3  119 I-4m2          4.23 4e 2c 2d 2a ,  vol=205.1 Å³ 0.915, -4.887, 0.061, 0.044 41.796,  0.814,  3.969, -16.3, 14.0s
ID 10-10: * 10   3  119 I-4m2          4.23 4e 2c 2d 2a ,  vol=205.1 Å³ 0.824, -3.066, 0.271, 0.030 55.139,  0.676,  6.908, -22.4, 8.8s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=119, Wr=3.9852, R2=0.9983, Chi2=0.0361, score=-0.1038, E=-5.6638, dE=0.0000, 
Good fit found early: spg=119, R2=0.9983, Chi2=0.0361, dE_global=0.0000. Stopping search after pair 1/7 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 1m 08.0s
  2) Structure inference: 1m 56.0s
  Total: 3m 04.0s
Best solution: spg=119, Wr=3.9852, R2=0.9983, Chi2=0.0361, score=-0.1038, E=-5.6638, dE=0.0000, 
Return best result in spg=119.
Best inferred-SG score observed: -0.1038