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OsSi3Sm_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaOsSi3Sm
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9963
Chi20.0719
Rwp/Wr5.9678
Statusaccepted
Valid Structures56
Candidates381
Total Time15m 32.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs129
Refined Structures36
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
120 1 63 1380.0 0.0471 208 9 2.550 29.745 4.666 9.944 121 1 63 1380.0 0.0471 238 9 2.728 29.745 9.944 4.666 122 1 63 1380.0 0.0471 308 9 3.103 4.666 29.745 9.944 123 1 63 1380.0 0.0471 318 9 3.153 9.944 29.745 4.666 124 6 64 1380.0 0.0471 1070 9 5.784 29.745 4.666 9.944 125 6 64 1380.0 0.0471 1090 9 5.838 29.745 9.944 4.666 126 6 64 1380.0 0.0471 1270 9 6.302 9.944 4.666 29.745 127 6 64 1380.0 0.0471 1340 9 6.473 4.666 9.944 29.745 128 6 64 1380.0 0.0471 1370 9 6.545 9.944 29.745 4.666 129 6 64 1380.0 0.0471 1420 9 6.664 4.666 29.745 9.944 [Pair 1/129] vol=177.3 ų, spg=119, dims= 4.224 9.936: 2 WP choices. WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2a'], ['4e', '2c'], ['2d']] ID 1-1: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=177.3 ų 0.862, -5.614, 0.045, 0.088 69.425, 0.500, 9.729, -29.0, 8.8s [best-energy-ok] ID 2-5: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=177.3 ų 0.862, -5.614, 0.046, 0.067 69.368, 0.501, 9.713, -28.9, 2.0s [best-energy-ok] ID 3-8: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=177.3 ų 0.862, -5.614, 0.046, 0.067 69.368, 0.501, 9.713, -28.9, 2.2s ID 4-9: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=177.3 ų 0.862, -5.614, 0.045, 0.088 69.425, 0.500, 9.729, -29.0, 2.2s Metrics: Wr=69.3679, R2=0.5006, Chi2=9.7128, score=-28.9389, accepted=False, E=-5.6139, dE=0.0000 Final refinement results: Wr=69.3679, R2=0.5006, Chi2=9.7128 Best structure saved to 0510/cifs/Match_OsSi3Sm_119.cif WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2d'], ['4e', '2c'], ['2a']] ID 5-1: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=177.3 ų 0.866, -6.815, 0.026, 0.025 64.728, 0.565, 8.457, -26.7, 1.1s [best-energy-ok] ID 6-5: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=177.3 ų 0.865, -6.815, 0.027, 0.048 64.888, 0.563, 8.499, -26.8, 0.9s ID 7-8: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=177.3 ų 0.865, -6.815, 0.027, 0.048 64.888, 0.563, 8.499, -26.8, 1.0s ID 8-9: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=177.3 ų 0.866, -6.815, 0.026, 0.025 64.728, 0.565, 8.457, -26.7, 1.2s Metrics: Wr=64.7277, R2=0.5651, Chi2=8.4569, score=-26.7347, accepted=False, E=-6.8149, dE=0.0000 Final refinement results: Wr=64.7277, R2=0.5651, Chi2=8.4569 Best structure saved to 0510/cifs/Match_OsSi3Sm_119.cif [Pair 2/129] vol=354.9 ų, spg=54, dims= 9.938 5.977 5.975: 1 WP choices. WP #1: spg=54, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['8f', '4c'], ['4d']] ID 9-2: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.619, -6.484, 0.051, 0.041 ID 10-3: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.625, -6.483, 0.049, 0.099 ID 11-5: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.795, -6.364, 0.068, 0.052 88.737, 0.183, 15.894, -38.4, 47.3s ID 12-6: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.814, -6.368, 0.026, 0.065 92.247, 0.117, 17.177, -40.2, 1.8s ID 13-7: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.641, -6.566, 0.019, 0.116 ID 14-8: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.677, -6.584, 0.038, 0.065 ID 15-9: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.614, -6.484, 0.053, 0.099 ID 16-10: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.728, -6.416, 0.165, 0.098 85.034, 0.249, 14.595, -36.6, 34.8s ID 17-12: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.684, -6.584, 0.037, 0.097 ID 18-13: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.620, -6.484, 0.052, 0.091 ID 19-14: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.616, -6.484, 0.051, 0.068 ID 20-16: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.696, -6.460, 0.048, 0.255 ID 21-17: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.625, -6.482, 0.052, 0.093 ID 22-18: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.678, -6.584, 0.040, 0.085 ID 23-19: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.619, -6.483, 0.052, 0.082 ID 24-20: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.616, -6.484, 0.052, 0.056 ID 25-22: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.746, -6.348, 0.120, 0.092 85.301, 0.245, 14.687, -36.7, 22.8s ID 26-23: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.675, -6.584, 0.042, 0.055 ID 27-24: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.813, -6.405, 0.044, 0.342 90.518, 0.150, 16.539, -39.3, 5.2s ID 28-25: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.617, -6.484, 0.053, 0.115 ID 29-27: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.633, -6.568, 0.019, 0.095 ID 30-28: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.618, -6.484, 0.052, 0.060 ID 31-29: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.617, -6.484, 0.051, 0.090 ID 32-32: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.756, -6.418, 0.004, 0.393 85.483, 0.242, 14.750, -36.8, 20.0s ID 33-33: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.618, -6.484, 0.053, 0.083 ID 34-34: * 20 9 54 Pcca 7.95 4e 8f 4c 4d , vol=354.9 ų 0.643, -6.582, 0.042, 0.194 [Pair 3/129] vol=177.3 ų, spg=107, dims= 4.224 9.936: 1 WP choices. WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['2a'], ['4b', '2a'], ['2a']] ID 35-1: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.827, -6.173, 0.136, 0.049 53.662, 0.701, 5.812, -21.6, 8.4s ID 36-2: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.816, -6.028, 0.148, 0.120 36.798, 0.859, 2.733, -14.0, 5.1s ID 37-3: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.982, -7.066, 0.002, 0.080 5.969, 0.996, 0.072, -0.9, 1.9s [best-energy-ok] ID 38-4: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.781, -5.517, 0.086, 0.099 82.672, 0.291, 13.796, -35.4, 1.6s ID 39-7: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.982, -7.066, 0.002, 0.077 5.969, 0.996, 0.072, -0.9, 1.3s ID 40-10: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.983, -7.067, 0.000, 0.033 5.968, 0.996, 0.072, -0.9, 1.9s [best-energy-ok] ID 41-11: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.983, -7.067, 0.000, 0.033 6.119, 0.996, 0.076, -1.0, 1.7s ID 42-13: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.985, -7.066, 0.000, 0.073 5.968, 0.996, 0.072, -0.9, 1.6s [best-energy-ok] ID 43-15: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.984, -7.067, 0.001, 0.081 5.968, 0.996, 0.072, -0.9, 1.5s [best-energy-ok] ID 44-19: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.829, -6.173, 0.136, 0.098 31.987, 0.894, 2.065, -11.9, 5.3s ID 45-20: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.981, -7.066, 0.001, 0.092 5.968, 0.996, 0.072, -0.9, 1.7s ID 46-21: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.983, -7.066, 0.000, 0.094 6.119, 0.996, 0.076, -1.0, 1.7s ID 47-22: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.982, -7.066, 0.001, 0.095 5.969, 0.996, 0.072, -0.9, 1.6s ID 48-23: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.985, -7.066, 0.001, 0.091 5.968, 0.996, 0.072, -0.9, 1.3s ID 49-24: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.984, -7.067, 0.000, 0.097 5.969, 0.996, 0.072, -0.9, 1.5s ID 50-26: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.823, -6.173, 0.136, 0.231 54.314, 0.694, 5.955, -21.9, 8.8s ID 51-27: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.981, -7.066, 0.001, 0.078 6.120, 0.996, 0.076, -1.0, 6.7s ID 52-28: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.963, -6.106, 0.092, 0.090 4.211, 0.998, 0.036, -0.2, 3.2s ID 53-30: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.826, -6.173, 0.137, 0.060 31.540, 0.897, 2.008, -11.7, 5.1s ID 54-33: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.984, -7.067, 0.000, 0.092 6.119, 0.996, 0.076, -1.0, 1.7s ID 55-34: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.986, -7.066, 0.001, 0.083 6.114, 0.996, 0.075, -1.0, 2.2s ID 56-36: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=177.3 ų 0.982, -7.066, 0.002, 0.068 5.970, 0.996, 0.072, -0.9, 1.8s Metrics: Wr=5.9678, R2=0.9963, Chi2=0.0719, score=-0.9070, accepted=True, E=-7.0666, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.9678, R2=0.9963, Chi2=0.0719 Best structure saved to 0510/cifs/Match_OsSi3Sm_107.cif Accepted solution: spg=107, Wr=5.9678, R2=0.9963, Chi2=0.0719, score=-0.9070, E=-7.0666, dE=0.0000, Good fit found early: spg=107, R2=0.9963, Chi2=0.0719, dE_global=0.0000. Stopping search after pair 3/129 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 22.3s 2) Structure inference: 11m 10.3s Total: 15m 32.6s Best solution: spg=107, Wr=5.9678, R2=0.9963, Chi2=0.0719, score=-0.9070, E=-7.0666, dE=0.0000, Return best result in spg=107. Best inferred-SG score observed: -0.9070