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Rh5Si3_55

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaRh5Si3
Crystal Systemorthorhombic
Input SG55
Solved SG55
R20.999
Chi20.0299
Rwp/Wr3.086
Statusaccepted
Valid Structures28
Candidates15
Total Time21m 18.0s
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Search Details

Phase 1 SGs91
Phase 2 Pairs7
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 56/91: spg=46 | Found 6 cell(s): vol=1203.3–1330.0 Å³
Phase 1 — rank 57/91: spg=38 | Found 14 cell(s): vol=870.8–1330.0 Å³
Phase 1 — rank 58/91: spg=65 | Found 14 cell(s): vol=870.3–1330.0 Å³
Phase 1 — rank 59/91: spg=35 | Found 14 cell(s): vol=870.3–1330.0 Å³
Phase 1 — rank 60/91: spg=21 | Found 7 cell(s): vol=870.3–1330.0 Å³
Phase 1 — rank 61/91: spg=49 | Found 23 cell(s): vol=434.5–1300.3 Å³
Phase 1 — rank 62/91: spg=27 | Found 12 cell(s): vol=434.5–1300.3 Å³
Phase 1 — rank 63/91: spg=72 | Found 2 cell(s): vol=1203.3 Å³
Phase 1 — rank 64/91: spg=45 | Found 2 cell(s): vol=1203.3 Å³
Phase 1 — rank 65/91: spg=51 | Found 38 cell(s): vol=217.7–1300.3 Å³
Phase 1 — rank 66/91: spg=28 | Found 38 cell(s): vol=217.7–1300.3 Å³
Phase 1 — rank 67/91: spg=26 | Found 28 cell(s): vol=217.7–1300.3 Å³
Phase 1 — rank 68/91: spg=57 | Found 21 cell(s): vol=434.5–1300.3 Å³
Phase 1 — rank 69/91: spg=29 | Found 21 cell(s): vol=434.5–1300.3 Å³
Phase 1 — rank 70/91: spg=53 | Found 18 cell(s): vol=435.4–1300.3 Å³
Phase 1 — rank 71/91: spg=30 | Found 18 cell(s): vol=435.4–1300.3 Å³
Phase 1 — rank 72/91: spg=62 | Found 15 cell(s): vol=435.4–1256.3 Å³
Phase 1 — rank 73/91: spg=33 | Found 15 cell(s): vol=435.4–1256.3 Å³
Phase 1 — rank 74/91: spg=50 | Found 14 cell(s): vol=870.8–1300.3 Å³
Phase 1 — rank 75/91: spg=60 | Found 9 cell(s): vol=870.8–1256.3 Å³
Phase 1 — rank 76/91: spg=52 | Found 8 cell(s): vol=870.8–1256.3 Å³
Phase 1 — rank 77/91: spg=61 | Found 9 cell(s): vol=870.8–1203.3 Å³
Phase 1 — rank 78/91: spg=56 | Found 8 cell(s): vol=870.8–1203.3 Å³
Phase 1 — rank 79/91: spg=12 | Found 10 cell(s): vol=778.7–1465.8 Å³
Phase 1 — rank 80/91: spg=8 | Found 10 cell(s): vol=778.7–1465.8 Å³
Phase 1 — rank 81/91: spg=5 | Found 10 cell(s): vol=778.7–1465.8 Å³
Phase 1 — rank 82/91: spg=15 | Found 1 cell(s): vol=1465.8 Å³
Phase 1 — rank 83/91: spg=9 | Found 1 cell(s): vol=1465.8 Å³
Phase 1 — rank 84/91: spg=14 | Found 4 cell(s): vol=217.7–261.1 Å³
Phase 1 — rank 85/91: spg=13 | Found 5 cell(s): vol=217.7–517.6 Å³
Phase 1 — rank 86/91: spg=7 | Found 5 cell(s): vol=217.7–517.6 Å³
Phase 1 — rank 87/91: spg=10 | Found 7 cell(s): vol=217.7–722.3 Å³
Phase 1 — rank 88/91: spg=6 | Found 7 cell(s): vol=217.7–722.3 Å³
Phase 1 — rank 89/91: spg=3 | Found 7 cell(s): vol=217.7–722.3 Å³
Phase 1 — rank 90/91: spg=11 | Found 4 cell(s): vol=217.7–722.3 Å³
Phase 1 — rank 91/91: spg=4 | Found 4 cell(s): vol=217.7–722.3 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 91 seed SPG candidates. Volume range: 217.7–435.4 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     55    217.7       0.0006   90        16       0.041        5.395    10.311     3.913
2     2     55    217.7       0.0006   90        16       0.041       10.311     5.395     3.913
3     1     11    217.7       0.0008   103       11       0.042       11.030     5.394     3.914    69.200
4     1     11    218.1       0.0060   110       11       0.096        3.917     5.392    12.980    52.720
5     4     62    435.4       0.0006   417       29       0.167        5.397     7.825    10.311
6     4     62    435.4       0.0006   417       29       0.167       10.311     7.825     5.397
7     1     11    261.1       0.0411   80        13       0.209        6.471    10.311     4.021    76.760


[Pair 1/7] vol=217.7 Å³, spg=55, dims=   5.395    10.311     3.913: 2 WP choices.
WP #1: spg=55, count=1, dof=6, n_wps=5, wyckoff=[['4h', '4h', '2a'], ['4g', '2d']]
ID  1-2: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.715, -6.613, 0.217, 0.090 86.495,  0.216, 23.482, -39.0, 21.5s [best-energy-ok]
ID  2-8: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.712, -6.612, 0.214, 0.086 86.479,  0.216, 23.473, -39.0, 26.5s [best-energy-ok]
ID  3-10: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.696, -6.605, 0.200, 0.057
ID  4-11: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.715, -6.613, 0.219, 0.073 86.310,  0.219, 23.381, -38.9, 15.6s [best-energy-ok]
ID  5-13: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.718, -6.614, 0.228, 0.053 85.609,  0.232, 23.003, -38.5, 25.0s [best-energy-ok]
ID  6-15: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.720, -6.613, 0.230, 0.082 85.704,  0.230, 23.054, -38.5, 23.3s
ID  7-23: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.719, -6.613, 0.223, 0.085 86.211,  0.221, 23.328, -38.8, 16.0s
ID  8-29: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.717, -6.614, 0.225, 0.071 85.226,  0.239, 22.798, -38.3, 31.6s [best-energy-ok]
ID  9-31: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.718, -6.614, 0.224, 0.037 85.206,  0.239, 22.787, -38.3, 31.6s [best-energy-ok]
ID 10-36: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.719, -6.614, 0.227, 0.074 85.547,  0.233, 22.970, -38.5, 23.5s
ID 11-37: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.708, -6.610, 0.210, 0.091 86.174,  0.222, 23.308, -38.8, 27.5s
ID 12-38: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.712, -6.612, 0.213, 0.085 86.635,  0.214, 23.558, -39.0, 15.4s
ID 13-43: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.709, -6.611, 0.213, 0.086 86.587,  0.214, 23.531, -39.0, 23.6s
ID 14-45: * 16   9   55 Pbam           9.14 4h 4h 2a 4g 2d ,  vol=217.7 Å³ 0.718, -6.614, 0.230, 0.088 85.180,  0.240, 22.773, -38.3, 32.0s [best-energy-ok]
Metrics: Wr=85.1797, R2=0.2398, Chi2=22.7728, score=-38.2668, accepted=False, E=-6.6136, dE=0.0002

Final refinement results: Wr=85.1797, R2=0.2398, Chi2=22.7728
Best structure saved to 0510/cifs/Match_Rh5Si3_55.cif
WP #2: spg=55, count=3, dof=6, n_wps=5, wyckoff=[['4h', '4g', '2a'], ['4h', '2c']]
ID 15-5: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.988, -7.388, 0.001, 0.079  3.087,  0.999,  0.030, 0.3, 3.5s [best-energy-ok]
ID 16-11: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.388, 0.004, 0.090  3.086,  0.999,  0.030, 0.3, 3.2s [best-energy-ok]
ID 17-14: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.986, -7.387, 0.002, 0.096  3.087,  0.999,  0.030, 0.3, 3.9s
ID 18-15: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.986, -7.387, 0.004, 0.086  3.086,  0.999,  0.030, 0.3, 3.5s [best-energy-ok]
ID 19-17: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.990, -7.388, 0.002, 0.080  3.087,  0.999,  0.030, 0.3, 3.7s
ID 20-18: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.388, 0.005, 0.072  3.087,  0.999,  0.030, 0.3, 3.7s
ID 21-23: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.991, -7.388, 0.003, 0.045  3.086,  0.999,  0.030, 0.3, 3.6s [best-energy-ok]
ID 22-25: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.388, 0.004, 0.072  3.086,  0.999,  0.030, 0.3, 3.3s
ID 23-26: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.387, 0.007, 0.084  3.087,  0.999,  0.030, 0.3, 3.2s
ID 24-27: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.987, -7.387, 0.000, 0.075  3.087,  0.999,  0.030, 0.3, 3.3s
ID 25-39: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.642, -6.978, 0.108, 0.092
ID 26-41: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.388, 0.002, 0.094  3.087,  0.999,  0.030, 0.3, 3.6s
ID 27-43: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.992, -7.388, 0.006, 0.077  3.087,  0.999,  0.030, 0.3, 3.1s
ID 28-45: * 16   9   55 Pbam           9.14 4h 4g 2a 4h 2c ,  vol=217.7 Å³ 0.838, -6.750, 0.127, 0.067 60.471,  0.617, 11.477, -25.6, 30.3s
Metrics: Wr=3.0860, R2=0.9990, Chi2=0.0299, score=0.2581, accepted=True, E=-7.3881, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.0860, R2=0.9990, Chi2=0.0299
Best structure saved to 0510/cifs/Match_Rh5Si3_55.cif
Accepted solution: spg=55, Wr=3.0860, R2=0.9990, Chi2=0.0299, score=0.2581, E=-7.3881, dE=0.0000, 
Good fit found early: spg=55, R2=0.9990, Chi2=0.0299, 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: 8m 60.0s
  2) Structure inference: 12m 18.1s
  Total: 21m 18.0s
Best solution: spg=55, Wr=3.0860, R2=0.9990, Chi2=0.0299, score=0.2581, E=-7.3881, dE=0.0000, 
Return best result in spg=55.
Best inferred-SG score observed: 0.2581