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Pd2Si2Sm_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPd2Si2Sm
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9981
Chi20.019
Rwp/Wr4.2509
Statusaccepted
Valid Structures19
Candidates426
Total Time15m 56.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs172
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
117 1 61 708.4 0.0006 125 19 0.243 11.915 9.988 5.952 118 4 63 1062.1 0.0002 462 7 0.246 17.865 9.988 5.952 119 2 141 1415.6 0.0002 254 14 0.246 8.418 19.976 120 4 63 1062.1 0.0002 510 7 0.258 9.988 5.952 17.865 121 2 63 708.4 0.0006 148 19 0.265 9.988 5.952 11.915 122 4 63 1062.1 0.0002 606 7 0.281 5.952 9.988 17.865 123 4 63 1062.1 0.0002 654 7 0.292 9.988 17.865 5.952 124 4 63 1062.1 0.0002 702 7 0.303 5.952 17.865 9.988 125 2 63 708.4 0.0006 196 19 0.305 5.952 9.988 11.915 126 2 60 708.4 0.0006 220 19 0.323 9.988 5.952 11.915 127 2 60 708.4 0.0006 220 19 0.323 11.915 5.952 9.988 128 2 60 708.4 0.0006 236 19 0.334 5.952 9.988 11.915 129 2 60 708.4 0.0006 236 19 0.334 11.915 9.988 5.952 130 2 60 708.4 0.0006 244 19 0.340 5.952 11.915 9.988 131 2 60 708.4 0.0006 244 19 0.340 9.988 11.915 5.952 132 4 64 708.4 0.0006 262 19 0.352 9.988 5.952 11.915 133 1 137 708.4 0.0014 120 23 0.369 5.955 19.976 134 4 64 708.4 0.0006 326 19 0.393 5.952 9.988 11.915 135 1 26 343.7 0.0226 60 18 0.488 25.086 3.879 3.532 136 5 62 708.4 0.0006 670 19 0.563 5.952 11.915 9.988 137 5 62 708.4 0.0006 670 19 0.563 9.988 11.915 5.952 138 5 62 708.4 0.0006 730 19 0.588 5.952 9.988 11.915 139 5 62 708.4 0.0006 730 19 0.588 11.915 9.988 5.952 140 5 62 708.4 0.0006 850 19 0.635 9.988 5.952 11.915 141 5 62 708.4 0.0006 850 19 0.635 11.915 5.952 9.988 142 1 28 343.7 0.0226 268 18 1.032 3.532 3.879 25.086 143 2 25 343.7 0.0218 284 22 1.152 3.532 25.086 3.879 144 2 25 343.7 0.0218 284 22 1.152 3.879 25.086 3.532 145 1 31 344.5 0.0383 280 26 1.554 3.496 25.086 3.927 146 1 31 344.5 0.0383 280 26 1.554 3.927 25.086 3.496 147 2 25 343.7 0.0218 548 22 1.600 3.532 3.879 25.086 148 1 64 1413.8 0.0523 154 10 1.689 23.045 5.859 10.471 149 2 59 344.5 0.0383 346 26 1.728 3.496 3.927 25.086 150 2 59 344.5 0.0383 346 26 1.728 3.927 3.496 25.086 151 1 64 1413.8 0.0523 164 10 1.743 23.045 10.471 5.859 152 1 64 1413.8 0.0523 180 10 1.826 10.471 5.859 23.045 153 1 64 1413.8 0.0523 200 10 1.924 5.859 10.471 23.045 154 1 64 1413.8 0.0523 216 10 2.000 10.471 23.045 5.859 155 1 64 1413.8 0.0523 226 10 2.046 5.859 23.045 10.471 156 4 63 1077.2 0.0437 438 9 2.206 16.558 6.513 9.988 157 5 62 692.4 0.0259 650 15 2.211 9.988 17.418 3.980 158 4 63 1077.2 0.0437 474 9 2.295 16.558 9.988 6.513 159 4 63 1077.2 0.0437 522 9 2.408 9.988 6.513 16.558 160 4 63 1085.4 0.0606 444 9 2.540 20.032 6.437 8.418 161 4 63 1077.2 0.0437 594 9 2.569 6.513 9.988 16.558 162 5 62 692.4 0.0259 890 15 2.587 17.418 9.988 3.980 163 4 63 1085.4 0.0606 468 9 2.607 20.032 8.418 6.437 164 4 63 1077.2 0.0437 642 9 2.670 9.988 16.558 6.513 165 4 63 1077.2 0.0437 678 9 2.744 6.513 16.558 9.988 166 4 63 1085.4 0.0606 588 9 2.923 8.418 6.437 20.032 167 4 63 1085.4 0.0606 636 9 3.040 6.437 8.418 20.032 168 4 63 1085.4 0.0606 756 9 3.314 8.418 20.032 6.437 169 4 63 1085.4 0.0606 780 9 3.366 6.437 20.032 8.418 170 4 63 1093.7 0.0307 882 21 4.062 5.113 23.271 9.191 171 5 62 678.1 0.0579 1110 17 4.182 23.352 11.050 2.628 172 5 62 678.1 0.0704 1380 22 5.701 23.352 2.628 11.050 [Pair 1/172] vol=176.9 ų, spg=58, dims= 4.210 4.208 9.988: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/172] vol=176.9 ų, spg=59, dims= 9.988 4.210 4.208: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] ID 1-2: * 10 8 59 Pmmn 7.87 4e 4e 2a , vol=176.9 ų 0.314, 4.092, 0.273, 0.039 ID 2-13: * 10 8 59 Pmmn 7.87 4e 4e 2a , vol=176.9 ų 0.314, 4.092, 0.273, 0.039 ID 3-18: * 10 8 59 Pmmn 7.87 4e 4e 2a , vol=176.9 ų 0.309, 4.094, 0.272, 0.060 [Pair 3/172] vol=176.9 ų, spg=58, dims= 4.210 9.988 4.208: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 4-1: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.670, -5.276, 0.169, 0.098 ID 5-2: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.125, 0.001, 0.033 4.253, 0.998, 0.019, -0.2, 10.0s [best-energy-ok] ID 6-3: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.765, -5.952, 0.035, 0.063 85.035, 0.257, 7.596, -35.1, 14.3s ID 7-4: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.124, 0.001, 0.068 4.257, 0.998, 0.019, -0.2, 3.1s ID 8-5: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.770, -5.948, 0.034, 0.294 84.615, 0.264, 7.521, -35.0, 14.2s ID 9-9: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.125, 0.001, 0.030 4.473, 0.998, 0.021, -0.3, 3.1s ID 10-10: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.124, 0.001, 0.094 4.291, 0.998, 0.019, -0.2, 3.4s ID 11-12: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.764, -5.952, 0.036, 0.088 85.295, 0.252, 7.642, -35.3, 17.2s ID 12-15: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.766, -5.951, 0.035, 0.058 85.128, 0.255, 7.612, -35.2, 17.2s ID 13-18: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.124, 0.001, 0.071 4.251, 0.998, 0.019, -0.2, 2.5s [best-energy-ok] ID 14-20: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.765, -5.952, 0.035, 0.052 85.085, 0.256, 7.605, -35.2, 17.0s ID 15-21: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.671, -5.276, 0.167, 0.076 ID 16-22: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.125, 0.001, 0.016 4.489, 0.998, 0.021, -0.3, 3.1s ID 17-23: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.986, -6.124, 0.001, 0.079 4.253, 0.998, 0.019, -0.2, 3.4s ID 18-24: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.764, -5.952, 0.036, 0.088 85.295, 0.252, 7.642, -35.3, 16.8s ID 19-26: * 10 7 58 Pnnm 7.87 4g 4g 2d , vol=176.9 ų 0.719, -4.264, 0.280, 0.037 Metrics: Wr=4.2509, R2=0.9981, Chi2=0.0190, score=-0.2069, accepted=True, E=-6.1244, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=4.2509, R2=0.9981, Chi2=0.0190 Best structure saved to 0510/cifs/Match_Pd2Si2Sm_58.cif Accepted solution: spg=58, Wr=4.2509, R2=0.9981, Chi2=0.0190, score=-0.2069, E=-6.1244, dE=0.0003, Good fit found early: spg=58, R2=0.9981, Chi2=0.0190, dE_global=0.0003. Stopping search after pair 3/172 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 04.2s 2) Structure inference: 4m 52.0s Total: 15m 56.2s Best solution: spg=58, Wr=4.2509, R2=0.9981, Chi2=0.0190, score=-0.2069, E=-6.1244, dE=0.0003, Return best result in spg=58. Best inferred-SG score observed: -0.2069