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Si3Sm5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSi3Sm5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.999
Chi20.0252
Rwp/Wr3.0588
Statusaccepted
Valid Structures42
Candidates79
Total Time17m 41.7s
Search Details
Phase 1 SGs126
Phase 2 Pairs30
Refined Structures28
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
17 4 62 852.4 0.0001 548 4 0.192 14.992 8.656 6.568 18 4 62 852.4 0.0001 548 4 0.192 6.568 8.656 14.992 19 4 62 852.4 0.0001 586 4 0.198 14.992 6.568 8.656 20 4 62 852.1 0.0001 434 9 0.211 6.568 14.987 8.656 21 4 62 852.1 0.0001 586 9 0.245 8.656 6.568 14.987 22 1 186 1278.4 0.0002 154 20 0.271 14.992 6.568 23 1 178 1280.9 0.0111 102 17 1.138 8.656 19.738 24 1 186 1280.9 0.0109 197 20 1.698 8.656 19.738 25 4 62 853.6 0.0083 548 22 2.165 13.159 8.656 7.493 26 4 62 853.6 0.0083 548 23 2.212 7.493 8.656 13.159 27 4 62 853.6 0.0083 567 25 2.342 13.159 7.493 8.656 28 4 62 871.4 0.0275 456 26 3.501 9.170 26.025 3.651 29 4 62 871.4 0.0191 779 28 4.095 3.651 9.170 26.025 30 4 62 871.4 0.0190 893 26 4.227 9.170 3.651 26.025 [Pair 1/30] vol=213.1 ų, spg=47, dims= 6.568 7.496 4.328: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 1-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.355, -2.320, 0.086, 0.094 ID 2-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.355, -2.320, 0.086, 0.094 [Pair 2/30] vol=213.1 ų, spg=47, dims= 7.496 6.568 4.328: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 3-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.339, -2.360, 0.088, 0.054 ID 4-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.339, -2.360, 0.088, 0.054 [Pair 3/30] vol=213.1 ų, spg=47, dims= 4.328 7.496 6.568: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 5-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.411, -3.816, 0.036, 0.060 ID 6-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.410, -3.816, 0.036, 0.034 ID 7-5: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.411, -3.816, 0.036, 0.010 ID 8-8: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.411, -3.816, 0.036, 0.060 ID 9-11: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.410, -3.816, 0.036, 0.034 [Pair 4/30] vol=213.1 ų, spg=47, dims= 7.496 4.328 6.568: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 10-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.442, -4.328, 0.071, 0.091 ID 11-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.442, -4.328, 0.071, 0.061 ID 12-5: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.441, -4.328, 0.071, 0.096 ID 13-8: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.442, -4.328, 0.071, 0.091 ID 14-11: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.442, -4.328, 0.071, 0.061 [Pair 5/30] vol=213.1 ų, spg=47, dims= 6.568 4.328 7.496: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 15-1: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.078 77.719, 0.374, 16.275, -33.8, 14.9s [best-energy-ok] ID 16-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.076 77.508, 0.377, 16.187, -33.7, 9.1s [best-energy-ok] ID 17-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.027, 0.095 77.215, 0.382, 16.064, -33.5, 8.0s [best-energy-ok] ID 18-5: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.078 77.719, 0.374, 16.275, -33.8, 7.7s ID 19-6: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.027, 0.097 77.214, 0.382, 16.064, -33.5, 8.9s [best-energy-ok] ID 20-8: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.076 77.508, 0.377, 16.187, -33.7, 8.4s ID 21-9: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.011 77.722, 0.374, 16.276, -33.8, 8.2s ID 22-11: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.082 77.717, 0.374, 16.274, -33.8, 6.8s ID 23-12: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.076 77.508, 0.377, 16.187, -33.7, 9.9s ID 24-13: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.041 77.716, 0.374, 16.274, -33.8, 7.3s ID 25-14: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.781, -4.944, 0.026, 0.006 77.722, 0.374, 16.276, -33.8, 7.3s Metrics: Wr=77.2138, R2=0.3819, Chi2=16.0640, score=-33.5254, accepted=False, E=-4.9438, dE=0.0001 Final refinement results: Wr=77.2138, R2=0.3819, Chi2=16.0640 Best structure saved to 0510/cifs/Match_Si3Sm5_47.cif [Pair 6/30] vol=213.1 ų, spg=47, dims= 4.328 6.568 7.496: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 26-1: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.016 79.191, 0.350, 16.897, -34.5, 14.6s ID 27-3: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.763, -4.464, 0.009, 0.095 79.215, 0.349, 16.908, -34.5, 17.1s ID 28-4: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.087 79.196, 0.350, 16.899, -34.5, 17.7s ID 29-5: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.016 79.191, 0.350, 16.897, -34.5, 14.5s ID 30-6: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.093 79.191, 0.350, 16.897, -34.5, 15.3s ID 31-8: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.763, -4.464, 0.009, 0.095 79.215, 0.349, 16.908, -34.5, 16.6s ID 32-9: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.068 79.163, 0.350, 16.885, -34.5, 18.1s ID 33-11: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.085 79.180, 0.350, 16.893, -34.5, 17.4s ID 34-12: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.763, -4.464, 0.009, 0.095 79.215, 0.349, 16.908, -34.5, 16.2s ID 35-13: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.764, -4.464, 0.008, 0.014 79.197, 0.350, 16.900, -34.5, 15.7s ID 36-14: * 8 5 47 Pmmm 6.52 2r 1f 2s 1h 1c 1a , vol=213.1 ų 0.763, -4.464, 0.008, 0.076 79.184, 0.350, 16.894, -34.5, 18.0s [Pair 7/30] vol=426.1 ų, spg=194, dims= 8.655 6.568: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['4f', '2a'], ['6h', '4f']] [Pair 8/30] vol=426.1 ų, spg=193, dims= 8.655 6.568: 2 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g'], ['6g', '4d']] ID 37-1: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.993, -5.589, 0.002, 0.072 3.083, 0.999, 0.026, 0.3, 3.0s [best-energy-ok] ID 38-3: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.990, -5.589, 0.000, 0.064 3.059, 0.999, 0.025, 0.3, 3.0s [best-energy-ok] ID 39-5: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.993, -5.584, 0.004, 0.237 3.080, 0.999, 0.026, 0.3, 2.9s ID 40-8: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.993, -5.589, 0.002, 0.061 3.072, 0.999, 0.025, 0.3, 3.0s ID 41-9: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.991, -5.589, 0.000, 0.040 3.068, 0.999, 0.025, 0.3, 2.7s ID 42-13: * 16 4 193 P63/mcm 6.52 6g 6g 4d , vol=426.1 ų 0.992, -5.589, 0.000, 0.097 3.067, 0.999, 0.025, 0.3, 2.8s Metrics: Wr=3.0588, R2=0.9990, Chi2=0.0252, score=0.2700, accepted=True, E=-5.5890, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.0588, R2=0.9990, Chi2=0.0252 Best structure saved to 0510/cifs/Match_Si3Sm5_193.cif Accepted solution: spg=193, Wr=3.0588, R2=0.9990, Chi2=0.0252, score=0.2700, E=-5.5890, dE=0.0003, Good fit found early: spg=193, R2=0.9990, Chi2=0.0252, dE_global=0.0003. Stopping search after pair 8/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 14.7s 2) Structure inference: 9m 27.0s Total: 17m 41.7s Best solution: spg=193, Wr=3.0588, R2=0.9990, Chi2=0.0252, score=0.2700, E=-5.5890, dE=0.0003, Return best result in spg=193. Best inferred-SG score observed: 0.2700