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RhSi3Sm_107

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaRhSi3Sm
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9958
Chi20.0726
Rwp/Wr6.3131
Statusaccepted
Valid Structures95
Candidates524
Total Time28m 42.7s
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Search Details

Phase 1 SGs160
Phase 2 Pairs183
Refined Structures43
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 20-19: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.654, -5.975, 0.028, 0.038
ID 21-20: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.682, -5.886, 0.048, 0.087
ID 22-22: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.792, -5.713, 0.113, 0.091 81.763,  0.300, 12.181, -34.7, 14.3s
ID 23-23: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.677, -6.006, 0.062, 0.086
ID 24-24: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.833, -5.836, 0.001, 0.087 91.022,  0.133, 15.096, -39.2, 1.7s
ID 25-25: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.684, -5.887, 0.047, 0.081
ID 26-27: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.669, -5.974, 0.027, 0.076
ID 27-28: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.683, -5.888, 0.046, 0.082
ID 28-29: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.692, -5.889, 0.043, 0.089
ID 29-32: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.638, -5.975, 0.029, 0.071
ID 30-34: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.749, -5.840, 0.014, 0.085 83.044,  0.278, 12.566, -35.3, 5.2s

[Pair 3/183] vol=348.4 Å³, spg=54, dims=   5.948     9.845     5.949: 1 WP choices.
WP #1: spg=54, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['8f', '4c'], ['4d']]
ID 31-3: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.733, -5.876, 0.006, 0.070 89.462,  0.162, 14.583, -38.5, 24.1s
ID 32-4: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.760, -5.876, 0.002, 0.078 87.660,  0.196, 14.002, -37.6, 23.4s
ID 33-6: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.657, -5.933, 0.024, 0.095
ID 34-7: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.765, -5.876, 0.001, 0.050 87.524,  0.198, 13.958, -37.5, 23.2s
ID 35-9: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.667, -5.849, 0.005, 0.499
ID 36-12: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.533, -3.593, 0.277, 0.479
ID 37-14: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.782, -5.931, 0.002, 0.064 90.720,  0.139, 14.996, -39.1, 26.0s
ID 38-15: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.768, -5.876, 0.002, 0.095 87.217,  0.204, 13.860, -37.4, 23.4s
ID 39-18: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.775, -5.875, 0.001, 0.097 87.055,  0.207, 13.809, -37.3, 23.4s
ID 40-20: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.659, -5.924, 0.020, 0.192
ID 41-23: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.534, -3.595, 0.274, 0.069
ID 42-24: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.658, -5.933, 0.023, 0.062
ID 43-25: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.781, -5.931, 0.005, 0.082 90.657,  0.140, 14.975, -39.0, 17.2s
ID 44-27: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.762, -5.876, 0.002, 0.050 87.671,  0.196, 14.005, -37.6, 23.0s
ID 45-28: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.658, -5.931, 0.023, 0.098
ID 46-29: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.732, -5.876, 0.003, 0.099 89.072,  0.170, 14.456, -38.3, 36.0s
ID 47-30: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.659, -5.933, 0.023, 0.097
ID 48-31: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.593, -5.775, 0.040, 0.048
ID 49-33: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.789, -5.931, 0.003, 0.085 90.575,  0.141, 14.948, -39.0, 41.4s
ID 50-35: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.658, -5.933, 0.022, 0.067
ID 51-37: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.741, -5.876, 0.004, 0.086 88.662,  0.177, 14.324, -38.1, 46.3s
ID 52-38: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.773, -5.876, 0.002, 0.092 87.191,  0.204, 13.852, -37.3, 23.7s

[Pair 4/183] vol=348.4 Å³, spg=54, dims=   5.949     5.948     9.845: 1 WP choices.
WP #1: spg=54, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['8f', '4c'], ['4d']]
ID 53-2: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.480, -6.100, 0.034, 0.100
ID 54-3: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.475, -6.100, 0.037, 0.088
ID 55-4: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.474, -6.100, 0.036, 0.097
ID 56-5: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.448, -5.650, 0.105, 0.069
ID 57-6: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.478, -6.100, 0.037, 0.076
ID 58-7: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.551, -6.141, 0.009, 0.089
ID 59-8: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.486, -5.923, 0.070, 0.067
ID 60-9: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.549, -6.142, 0.005, 0.059
ID 61-13: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.474, -6.100, 0.035, 0.093
ID 62-14: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.467, -6.099, 0.036, 0.096
ID 63-16: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.547, -6.141, 0.008, 0.072
ID 64-17: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.755, -5.874, 0.026, 0.082 82.416,  0.289, 12.376, -35.0, 27.8s
ID 65-18: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.765, -5.914, 0.082, 0.077 82.925,  0.280, 12.530, -35.3, 25.6s
ID 66-19: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.477, -6.099, 0.034, 0.234
ID 67-20: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.428, -6.068, 0.023, 0.096
ID 68-22: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.476, -6.100, 0.035, 0.099
ID 69-23: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.483, -5.922, 0.068, 0.092
ID 70-24: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.433, -6.070, 0.023, 0.060
ID 71-25: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.545, -6.141, 0.004, 0.088
ID 72-26: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.548, -6.141, 0.007, 0.048
ID 73-28: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.552, -6.141, 0.007, 0.097
ID 74-29: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.476, -6.100, 0.036, 0.058
ID 75-30: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.549, -6.141, 0.005, 0.075
ID 76-33: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.476, -6.100, 0.036, 0.052
ID 77-34: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.765, -5.915, 0.083, 0.044 82.945,  0.280, 12.536, -35.3, 24.9s
ID 78-35: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.552, -6.141, 0.005, 0.080
ID 79-38: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.483, -6.099, 0.033, 0.096
ID 80-39: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.468, -6.100, 0.035, 0.083
ID 81-40: * 20   9   54 Pcca           6.44 4e 8f 4c 4d ,  vol=348.4 Å³ 0.449, -5.650, 0.104, 0.082

[Pair 5/183] vol=174.1 Å³, spg=107, dims=   4.206     9.845: 1 WP choices.
WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['2a'], ['4b', '2a'], ['2a']]
ID 82-1: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.007, 0.073  6.313,  0.996,  0.073, -1.0, 2.4s [best-energy-ok]
ID 83-7: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.061  7.368,  0.994,  0.099, -1.5, 7.9s
ID 84-10: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.006, 0.014  7.368,  0.994,  0.099, -1.5, 1.9s
ID 85-11: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.006, 0.014  6.316,  0.996,  0.073, -1.0, 2.4s
ID 86-20: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.007, 0.089  7.367,  0.994,  0.099, -1.5, 2.0s
ID 87-21: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.067  6.319,  0.996,  0.073, -1.0, 2.0s
ID 88-22: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.478, 0.007, 0.142  7.367,  0.994,  0.099, -1.5, 2.1s
ID 89-23: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.031  7.368,  0.994,  0.099, -1.5, 1.9s
ID 90-27: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.084  6.319,  0.996,  0.073, -1.0, 2.0s
ID 91-28: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.006, 0.077  6.318,  0.996,  0.073, -1.0, 1.8s
ID 92-30: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.055  7.368,  0.994,  0.099, -1.5, 1.8s
ID 93-33: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.006, 0.095  6.315,  0.996,  0.073, -1.0, 2.0s
ID 94-34: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.067  6.320,  0.996,  0.073, -1.0, 1.8s
ID 95-36: * 10   6  107 I4mm           6.44 2a 4b 2a 2a ,  vol=174.1 Å³ 0.983, -6.479, 0.005, 0.065  7.368,  0.994,  0.099, -1.5, 2.0s
Metrics: Wr=6.3131, R2=0.9958, Chi2=0.0726, score=-1.0460, accepted=True, E=-6.4788, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=6.3131, R2=0.9958, Chi2=0.0726
Best structure saved to 0510/cifs/Match_RhSi3Sm_107.cif
Accepted solution: spg=107, Wr=6.3131, R2=0.9958, Chi2=0.0726, score=-1.0460, E=-6.4788, dE=0.0002, 
Good fit found early: spg=107, R2=0.9958, Chi2=0.0726, dE_global=0.0002. Stopping search after pair 5/183 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 21.6s
  2) Structure inference: 23m 21.1s
  Total: 28m 42.7s
Best solution: spg=107, Wr=6.3131, R2=0.9958, Chi2=0.0726, score=-1.0460, E=-6.4788, dE=0.0002, 
Return best result in spg=107.
Best inferred-SG score observed: -1.0460