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NdPmTl2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNdPmTl2
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0093
Rwp/Wr3.2791
Statusaccepted
Valid Structures10
Candidates527
Total Time6m 41.9s
Search Details
Phase 1 SGs107
Phase 2 Pairs203
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
156 3 164 355.1 0.0008 127 25 1.354 5.507 13.517 157 6 140 473.2 0.0023 66 15 1.357 11.022 3.895 158 6 140 429.2 0.0034 72 11 1.363 12.323 2.827 159 2 193 688.6 0.0009 60 24 1.364 15.588 3.272 160 2 164 648.3 0.0005 94 29 1.436 13.864 3.895 161 1 160 1098.5 0.0012 64 15 1.558 16.530 4.642 162 6 194 409.5 0.0008 150 26 1.610 5.507 15.588 163 2 191 688.6 0.0009 90 24 1.670 15.588 3.272 164 1 146 1003.5 0.0007 132 15 1.694 7.790 19.096 165 1 167 1420.3 0.0023 37 15 1.765 11.024 13.494 166 2 182 688.6 0.0009 102 24 1.778 15.588 3.272 167 2 164 688.6 0.0009 102 24 1.778 15.588 3.272 168 2 191 191.1 0.0523 30 13 1.892 3.763 15.588 169 1 160 1003.5 0.0007 166 15 1.900 7.790 19.096 170 2 185 688.6 0.0009 120 24 1.929 15.588 3.272 171 2 164 409.6 0.0010 176 28 1.990 6.361 11.691 172 2 191 277.4 0.0243 30 20 2.053 4.533 15.588 173 4 166 710.1 0.0008 324 11 2.078 5.507 27.035 174 5 166 1098.5 0.0012 116 15 2.098 16.530 4.642 175 5 166 1003.5 0.0007 206 15 2.117 7.790 19.096 176 2 191 221.7 0.0613 22 19 2.223 4.807 11.081 177 3 156 307.1 0.0008 396 27 2.307 5.507 11.691 178 1 146 1098.5 0.0012 144 15 2.337 16.530 4.642 179 3 156 355.1 0.0008 468 25 2.599 5.507 13.517 180 2 194 710.1 0.0022 118 23 2.651 5.510 27.010 181 1 144 688.6 0.0009 264 24 2.861 15.588 3.272 182 2 182 710.1 0.0022 138 23 2.867 5.510 27.010 183 2 164 409.8 0.0025 240 26 3.210 5.510 15.588 184 1 167 1342.1 0.0223 29 15 3.748 13.499 8.504 185 8 194 191.1 0.0523 120 13 3.785 3.763 15.588 186 2 185 710.1 0.0022 300 20 3.954 5.510 27.010 187 8 194 277.4 0.0243 120 20 4.107 4.533 15.588 188 1 144 710.1 0.0022 296 23 4.199 5.510 27.010 189 2 164 710.1 0.0022 398 23 4.869 5.510 27.010 190 2 156 191.1 0.0523 240 13 5.353 3.763 15.588 191 4 164 191.1 0.0523 240 13 5.353 3.763 15.588 192 1 167 1410.3 0.0597 33 13 5.686 11.802 11.691 193 2 156 277.4 0.0243 240 20 5.808 4.533 15.588 194 4 164 277.4 0.0243 240 20 5.808 4.533 15.588 195 2 156 221.7 0.0613 176 19 6.289 4.807 11.081 196 4 164 221.7 0.0613 176 19 6.289 4.807 11.081 197 7 186 191.1 0.0523 420 13 7.081 3.763 15.588 198 7 186 277.4 0.0243 420 20 7.683 4.533 15.588 199 1 167 1428.4 0.1497 38 16 9.773 10.704 14.395 200 1 160 1071.5 0.0939 88 15 10.368 12.143 8.391 201 1 146 1071.5 0.0939 128 15 12.504 12.143 8.391 202 5 166 1071.5 0.0939 132 15 12.698 12.143 8.391 203 2 164 912.5 0.0766 192 26 16.922 18.010 3.249 [Pair 1/203] vol=472.7 ų, spg=225, dims= 7.790: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 9.81 4b 4a 8c , vol=472.7 ų 0.987, -3.953, 0.001, 0.000 3.279, 0.999, 0.009, 0.2, 12.0s [best-energy-ok] Metrics: Wr=3.2791, R2=0.9989, Chi2=0.0093, score=0.1849, accepted=True, E=-3.9526, dE=0.0000 Final refinement results: Wr=3.2791, R2=0.9989, Chi2=0.0093 Best structure saved to 0510/cifs/Match_NdPmTl2_225.cif Accepted solution: spg=225, Wr=3.2791, R2=0.9989, Chi2=0.0093, score=0.1849, E=-3.9526, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/203] vol=472.7 ų, spg=216, dims= 7.790: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 9.81 4d 4b 4c 4a , vol=472.7 ų 0.986, -3.714, 0.003, 0.000 5.698, 0.997, 0.028, -0.8, 2.7s [Pair 3/203] vol=102.3 ų, spg=164, dims= 5.508 3.895: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 3-1: * 4 3 164 P-3m1 11.33 1b 1a 2d , vol=102.3 ų 0.780, -0.390, 0.209, 0.161 ID 4-2: * 4 3 164 P-3m1 11.33 1b 1a 2d , vol=102.3 ų 0.900, -0.149, 0.224, 0.000 38.002, 0.854, 1.253, -14.2, 3.5s ID 5-3: * 4 3 164 P-3m1 11.33 1b 1a 2d , vol=102.3 ų 0.780, -0.390, 0.209, 0.161 [Pair 4/203] vol=102.3 ų, spg=191, dims= 5.508 3.895: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 6-1: * 4 2 191 P6/mmm 11.33 1b 1a 2d , vol=102.3 ų 0.902, -0.291, 0.226, 0.000 37.986, 0.854, 1.252, -14.2, 3.4s WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['2d']] ID 7-1: * 4 2 191 P6/mmm 11.33 1a 1b 2d , vol=102.3 ų 0.900, -0.149, 0.224, 0.000 38.002, 0.854, 1.253, -14.2, 3.8s [Pair 5/203] vol=68.2 ų, spg=164, dims= 3.180 7.791: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] [Pair 6/203] vol=68.2 ų, spg=191, dims= 3.180 7.791: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2e']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['2d']] [Pair 7/203] vol=136.4 ų, spg=164, dims= 6.360 3.895: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['1b'], ['1a'], ['2d']] ID 8-1: * 4 3 164 P-3m1 8.50 1b 1a 2d , vol=136.4 ų 0.085, 0.013, 0.074, 0.143 ID 9-2: * 4 3 164 P-3m1 8.50 1b 1a 2d , vol=136.4 ų 0.092, 0.148, 0.076, 0.000 ID 10-3: * 4 3 164 P-3m1 8.50 1b 1a 2d , vol=136.4 ų 0.085, 0.013, 0.074, 0.143 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 07.1s 2) Structure inference: 1m 34.7s Total: 6m 41.9s Best solution: spg=225, Wr=3.2791, R2=0.9989, Chi2=0.0093, score=0.1849, E=-3.9526, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.1849