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LuNi4P2_136
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLuNi4P2
Crystal Systemtetragonal
Input SG136
Solved SG136
R20.9984
Chi20.0174
Rwp/Wr3.9798
Statusaccepted
Valid Structures13
Candidates261
Total Time15m 02.5s
Search Details
Phase 1 SGs125
Phase 2 Pairs180
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
113 1 61 704.6 0.0007 196 15 0.208 7.013 7.161 14.031 114 1 61 704.6 0.0007 196 15 0.208 7.161 14.031 7.013 115 1 61 704.6 0.0007 196 15 0.208 14.031 7.013 7.161 116 2 51 352.3 0.0007 259 24 0.209 14.031 3.580 7.013 117 2 51 352.3 0.0007 287 21 0.209 7.013 3.580 14.031 118 2 59 352.3 0.0007 283 24 0.218 3.580 7.013 14.031 119 1 60 704.6 0.0007 196 17 0.221 7.013 7.161 14.031 120 1 60 704.6 0.0007 196 17 0.221 7.161 14.031 7.013 121 1 122 1095.6 0.0007 155 15 0.234 14.027 5.568 122 1 88 1408.8 0.0004 245 13 0.252 14.027 7.161 123 1 63 704.8 0.0021 135 14 0.259 14.032 14.031 3.580 124 1 58 704.6 0.0007 189 25 0.261 14.031 7.013 7.161 125 1 58 704.6 0.0007 189 25 0.261 7.013 14.031 7.161 126 1 43 1409.3 0.0007 245 10 0.269 14.031 14.027 7.161 127 1 74 1409.3 0.0007 259 10 0.277 14.031 14.027 7.161 128 1 74 1409.3 0.0007 273 10 0.284 14.027 7.161 14.031 129 1 74 1409.3 0.0007 273 10 0.284 7.161 14.027 14.031 130 2 56 704.6 0.0007 392 17 0.312 7.161 7.013 14.031 131 6 62 352.3 0.0007 586 24 0.314 14.031 7.013 3.580 132 1 50 704.8 0.0021 200 15 0.325 14.031 14.032 3.580 133 1 36 704.8 0.0021 223 14 0.332 14.032 14.031 3.580 134 1 20 704.8 0.0021 214 15 0.336 14.031 14.032 3.580 135 6 62 352.3 0.0007 690 24 0.341 14.031 3.580 7.013 136 1 60 704.8 0.0021 217 17 0.359 3.580 14.032 14.031 137 1 61 704.8 0.0021 217 17 0.359 14.031 3.580 14.032 138 1 61 704.8 0.0021 217 17 0.359 14.032 14.031 3.580 139 1 61 704.8 0.0021 217 17 0.359 3.580 14.032 14.031 140 1 86 704.8 0.0019 217 20 0.377 14.031 3.580 141 1 60 704.8 0.0021 217 19 0.378 14.032 14.031 3.580 142 1 58 704.8 0.0021 203 21 0.384 14.031 3.580 14.032 143 1 58 704.8 0.0021 203 21 0.384 3.580 14.031 14.032 144 1 55 704.8 0.0021 292 15 0.393 14.031 14.032 3.580 145 1 55 704.8 0.0021 226 21 0.405 14.031 3.580 14.032 146 1 55 704.8 0.0021 226 21 0.405 3.580 14.031 14.032 147 1 63 716.6 0.0089 166 12 0.485 3.640 19.844 9.922 148 2 56 704.8 0.0021 431 17 0.506 14.032 3.580 14.031 149 2 56 704.8 0.0021 431 17 0.506 3.580 14.032 14.031 150 1 50 716.6 0.0089 189 14 0.556 19.844 3.640 9.922 151 1 50 716.6 0.0089 205 14 0.579 3.640 19.844 9.922 152 1 20 716.6 0.0089 208 14 0.583 3.640 19.844 9.922 153 1 60 716.6 0.0079 217 15 0.586 3.640 19.844 9.922 154 1 36 716.6 0.0089 267 12 0.615 3.640 19.844 9.922 155 1 55 716.6 0.0089 256 14 0.647 3.640 19.844 9.922 156 1 55 716.6 0.0089 256 14 0.647 19.844 3.640 9.922 157 1 58 716.6 0.0079 214 22 0.698 19.844 9.922 3.640 158 1 58 716.6 0.0079 214 22 0.698 9.922 19.844 3.640 159 1 122 1433.1 0.0088 265 11 0.826 19.843 3.640 160 1 88 1433.1 0.0088 287 11 0.860 19.843 3.640 161 2 141 1433.1 0.0088 287 11 0.860 19.843 3.640 162 1 58 547.5 0.0369 210 16 0.961 14.036 7.013 5.562 163 1 58 547.5 0.0369 210 16 0.961 7.013 14.036 5.562 164 1 58 738.2 0.0392 204 22 1.310 9.922 3.557 20.918 165 1 58 738.2 0.0392 204 22 1.310 3.557 9.922 20.918 166 1 60 738.2 0.0555 224 16 1.357 3.557 20.918 9.922 167 1 50 682.3 0.0967 168 15 1.368 7.188 6.378 14.883 168 1 50 682.3 0.0967 169 15 1.373 6.378 7.188 14.883 169 1 55 682.3 0.0967 186 15 1.440 6.378 7.188 14.883 170 1 55 682.3 0.0967 186 15 1.440 7.188 6.378 14.883 171 1 74 1367.0 0.0313 305 17 1.763 5.041 27.331 9.922 172 1 74 1367.0 0.0313 305 17 1.763 27.331 5.041 9.922 173 1 74 1430.7 0.0287 268 20 1.765 12.059 7.515 15.787 174 1 74 1430.7 0.0287 268 20 1.765 7.515 12.059 15.787 175 1 74 1441.0 0.0345 269 17 1.768 16.586 7.219 12.035 176 1 74 1441.0 0.0345 269 17 1.768 7.219 16.586 12.035 177 1 74 1367.0 0.0280 341 19 1.878 9.922 5.041 27.331 178 1 74 1367.0 0.0280 341 19 1.878 5.041 9.922 27.331 179 1 74 1407.6 0.0538 246 19 2.103 9.922 12.615 11.246 180 1 74 1407.6 0.0538 246 19 2.103 12.615 9.922 11.246 [Pair 1/180] vol=176.1 ų, spg=136, dims= 7.013 3.580: 3 WP choices. WP #1: spg=136, count=1, dof=3, n_wps=3, wyckoff=[['2a'], ['8i'], ['4f']] ID 1-2: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.331, 0.005, 0.336 3.982, 0.998, 0.017, -0.1, 12.5s [best-energy-ok] ID 2-3: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.335, 0.006, 0.069 4.017, 0.998, 0.018, -0.1, 3.7s ID 3-5: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.336, 0.005, 0.065 3.982, 0.998, 0.017, -0.1, 3.8s [best-energy-ok] ID 4-6: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.336, 0.006, 0.049 4.463, 0.998, 0.022, -0.3, 3.1s ID 5-8: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.335, 0.006, 0.069 4.017, 0.998, 0.018, -0.1, 4.7s ID 6-9: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.335, 0.006, 0.069 4.017, 0.998, 0.018, -0.1, 4.6s ID 7-10: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.333, 0.005, 0.264 3.981, 0.998, 0.017, -0.1, 3.7s [best-energy-ok] ID 8-12: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.335, 0.005, 0.070 3.984, 0.998, 0.017, -0.1, 3.7s ID 9-15: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.986, -6.335, 0.006, 0.081 4.463, 0.998, 0.022, -0.3, 3.6s ID 10-17: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.336, 0.005, 0.067 3.980, 0.998, 0.017, -0.1, 3.4s [best-energy-ok] ID 11-18: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.331, 0.005, 0.336 3.982, 0.998, 0.017, -0.1, 3.5s ID 12-19: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.986, -6.335, 0.006, 0.070 4.466, 0.998, 0.022, -0.3, 3.8s ID 13-20: * 14 5 136 P42/mnm 8.90 2a 8i 4f , vol=176.1 ų 0.987, -6.335, 0.005, 0.079 3.986, 0.998, 0.017, -0.1, 3.8s Metrics: Wr=3.9798, R2=0.9984, Chi2=0.0174, score=-0.0978, accepted=True, E=-6.3357, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.9798, R2=0.9984, Chi2=0.0174 Best structure saved to 0510/cifs/Match_LuNi4P2_136.cif Accepted solution: spg=136, Wr=3.9798, R2=0.9984, Chi2=0.0174, score=-0.0978, E=-6.3357, dE=0.0001, Good fit found early: spg=136, R2=0.9984, Chi2=0.0174, dE_global=0.0001. Stopping search after pair 1/180 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 19.8s 2) Structure inference: 2m 42.7s Total: 15m 02.5s Best solution: spg=136, Wr=3.9798, R2=0.9984, Chi2=0.0174, score=-0.0978, E=-6.3357, dE=0.0001, Return best result in spg=136. Best inferred-SG score observed: -0.0978