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EuRhSi3_107

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEuRhSi3
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9963
Chi20.0637
Rwp/Wr5.9159
Statusaccepted
Valid Structures21
Candidates14
Total Time20m 52.1s
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Search Details

Phase 1 SGs64
Phase 2 Pairs7
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 25/64: spg=171 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 26/64: spg=170 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 27/64: spg=169 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 28/64: spg=165 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 29/64: spg=158 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 30/64: spg=164 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 31/64: spg=163 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 32/64: spg=162 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 33/64: spg=159 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 34/64: spg=157 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 35/64: spg=156 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 36/64: spg=150 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 37/64: spg=149 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 38/64: spg=147 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 39/64: spg=143 | Found 6 cell(s): vol=1065.7–1487.8 Å³
Phase 1 — rank 40/64: spg=154 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 41/64: spg=153 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 42/64: spg=152 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 43/64: spg=151 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 44/64: spg=145 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 45/64: spg=144 | Found 4 cell(s): vol=1065.7–1483.2 Å³
Phase 1 — rank 46/64: spg=139 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 47/64: spg=121 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 48/64: spg=119 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 49/64: spg=107 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 50/64: spg=97 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 51/64: spg=87 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 52/64: spg=82 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 53/64: spg=79 | Found 5 cell(s): vol=177.6–1421.0 Å³
Phase 1 — rank 54/64: spg=140 | Found 3 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 55/64: spg=120 | Found 3 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 56/64: spg=108 | Found 3 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 57/64: spg=142 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 58/64: spg=141 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 59/64: spg=122 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 60/64: spg=110 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 61/64: spg=109 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 62/64: spg=98 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 63/64: spg=88 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 1 — rank 64/64: spg=80 | Found 2 cell(s): vol=710.5–1421.0 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 64 seed SPG candidates. Volume range: 177.6–1421.0 Å³ | Total candidates: 14
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   177.6       0.0003   18        0        0.010        4.223     9.960
2     1     107   177.6       0.0003   36        0        0.015        4.223     9.960
3     1     119   710.5       0.0008   77        9        0.206        5.971    19.931
4     2     141   710.5       0.0008   86        9        0.218        5.971    19.931
5     3     87    710.5       0.0008   186       9        0.320        5.971    19.931
6     4     139   710.5       0.0008   220       9        0.348        5.971    19.931
7     1     88    1421.0      0.0008   175       13       0.520        8.444    19.931


[Pair 1/7] vol=177.6 Å³, spg=119, dims=   4.223     9.960: 2 WP choices.
WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2c']]
ID  1-1: * 10   3  119 I-4m2          6.34 2a 2d 4e 2c ,  vol=177.6 Å³ 0.898, -7.344, 0.006, 0.071 55.699,  0.675,  5.644, -22.4, 7.6s [best-energy-ok]
ID  2-5: * 10   3  119 I-4m2          6.34 2a 2d 4e 2c ,  vol=177.6 Å³ 0.898, -7.344, 0.006, 0.079 55.661,  0.675,  5.637, -22.4, 1.0s [best-energy-ok]
ID  3-8: * 10   3  119 I-4m2          6.34 2a 2d 4e 2c ,  vol=177.6 Å³ 0.898, -7.344, 0.006, 0.079 55.661,  0.675,  5.637, -22.4, 0.9s
ID  4-9: * 10   3  119 I-4m2          6.34 2a 2d 4e 2c ,  vol=177.6 Å³ 0.898, -7.344, 0.006, 0.071 55.699,  0.675,  5.644, -22.4, 1.0s
Metrics: Wr=55.6607, R2=0.6755, Chi2=5.6366, score=-22.3784, accepted=False, E=-7.3442, dE=0.0000

Final refinement results: Wr=55.6607, R2=0.6755, Chi2=5.6366
Best structure saved to 0510/cifs/Match_EuRhSi3_119.cif
WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2c']]
ID  5-1: * 10   3  119 I-4m2          6.34 2d 2a 4e 2c ,  vol=177.6 Å³ 0.880, -6.316, 0.055, 0.043 66.101,  0.542,  7.949, -27.2, 5.8s
ID  6-5: * 10   3  119 I-4m2          6.34 2d 2a 4e 2c ,  vol=177.6 Å³ 0.880, -6.316, 0.055, 0.061 66.092,  0.542,  7.947, -27.2, 5.6s
ID  7-8: * 10   3  119 I-4m2          6.34 2d 2a 4e 2c ,  vol=177.6 Å³ 0.880, -6.316, 0.055, 0.061 66.092,  0.542,  7.947, -27.2, 5.5s
ID  8-9: * 10   3  119 I-4m2          6.34 2d 2a 4e 2c ,  vol=177.6 Å³ 0.880, -6.316, 0.055, 0.043 66.101,  0.542,  7.949, -27.2, 5.8s

[Pair 2/7] vol=177.6 Å³, spg=107, dims=   4.223     9.960: 1 WP choices.
WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['2a'], ['2a'], ['4b', '2a']]
ID  9-2: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.981, -7.514, 0.004, 0.044  6.782,  0.995,  0.084, -1.2, 2.0s [best-energy-ok]
ID 10-3: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.981, -7.513, 0.004, 0.095  6.787,  0.995,  0.084, -1.2, 2.0s
ID 11-13: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.815, -6.372, 0.069, 0.092 78.478,  0.355, 11.205, -33.1, 1.7s
ID 12-14: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.822, -2.551, 0.112, 0.094 11.942,  0.985,  0.259, -3.4, 10.7s
ID 13-15: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.982, -7.514, 0.004, 0.074  6.774,  0.995,  0.083, -1.2, 2.0s [best-energy-ok]
ID 14-17: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.810, -6.371, 0.071, 0.073 79.253,  0.342, 11.428, -33.5, 4.6s
ID 15-18: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.981, -7.514, 0.004, 0.045  5.921,  0.996,  0.064, -0.9, 1.9s [best-energy-ok]
ID 16-19: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.982, -7.514, 0.005, 0.094  6.632,  0.995,  0.080, -1.2, 2.4s
ID 17-21: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.981, -7.514, 0.004, 0.051  6.688,  0.995,  0.081, -1.2, 2.0s
ID 18-24: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.981, -7.514, 0.004, 0.058  5.916,  0.996,  0.064, -0.9, 2.0s [best-energy-ok]
ID 19-26: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.824, -2.551, 0.110, 0.067 12.025,  0.985,  0.263, -3.4, 10.8s
ID 20-27: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.815, -6.372, 0.070, 0.085 79.323,  0.341, 11.448, -33.5, 5.0s
ID 21-32: * 10   6  107 I4mm           6.34 2a 2a 4b 2a ,  vol=177.6 Å³ 0.982, -7.514, 0.005, 0.082  6.775,  0.995,  0.084, -1.2, 2.1s
Metrics: Wr=5.9159, R2=0.9963, Chi2=0.0637, score=-0.8846, accepted=True, E=-7.5136, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=5.9159, R2=0.9963, Chi2=0.0637
Best structure saved to 0510/cifs/Match_EuRhSi3_107.cif
Accepted solution: spg=107, Wr=5.9159, R2=0.9963, Chi2=0.0637, score=-0.8846, E=-7.5136, dE=0.0001, 
Good fit found early: spg=107, R2=0.9963, Chi2=0.0637, dE_global=0.0001. 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: 1m 54.2s
  2) Structure inference: 18m 57.8s
  Total: 20m 52.1s
Best solution: spg=107, Wr=5.9159, R2=0.9963, Chi2=0.0637, score=-0.8846, E=-7.5136, dE=0.0001, 
Return best result in spg=107.
Best inferred-SG score observed: -0.8846