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LuMn2Si2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLuMn2Si2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9982
Chi20.0287
Rwp/Wr4.1745
Statusaccepted
Valid Structures12
Candidates455
Total Time18m 17.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs181
Refined Structures4
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview
129 1 61 614.4 0.0320 125 10 1.086 7.215 8.326 10.228 130 1 61 614.4 0.0320 125 10 1.086 7.215 10.228 8.326 131 1 61 614.4 0.0320 125 10 1.086 8.326 7.215 10.228 132 1 61 614.4 0.0320 125 10 1.086 10.228 7.215 8.326 133 2 129 337.1 0.0341 84 28 1.098 7.232 6.445 134 2 139 581.6 0.0753 84 8 1.104 14.477 2.775 135 2 115 337.1 0.0341 92 28 1.150 7.232 6.445 136 2 63 614.4 0.0320 148 10 1.182 10.228 7.215 8.326 137 2 63 614.4 0.0320 152 10 1.197 10.228 8.326 7.215 138 1 137 581.6 0.0626 80 12 1.202 14.477 2.775 139 2 63 614.4 0.0320 164 10 1.244 8.326 7.215 10.228 140 2 63 614.4 0.0320 176 10 1.288 8.326 10.228 7.215 141 2 63 614.4 0.0320 176 10 1.288 7.215 8.326 10.228 142 2 105 337.1 0.0341 116 28 1.291 7.232 6.445 143 2 63 614.4 0.0320 184 10 1.317 7.215 10.228 8.326 144 4 63 870.2 0.0133 438 6 1.360 14.395 7.251 8.337 145 4 63 870.2 0.0133 450 6 1.379 14.395 8.337 7.251 146 4 63 919.2 0.0091 420 9 1.406 15.421 5.827 10.228 147 2 60 614.4 0.0320 228 10 1.467 8.326 7.215 10.228 148 2 60 614.4 0.0320 228 10 1.467 10.228 7.215 8.326 149 4 63 870.2 0.0133 510 6 1.468 8.337 7.251 14.395 150 2 60 614.4 0.0320 232 10 1.479 10.228 8.326 7.215 151 2 60 614.4 0.0320 232 10 1.479 7.215 8.326 10.228 152 4 63 870.2 0.0133 534 6 1.502 7.251 8.337 14.395 153 4 63 919.2 0.0091 480 9 1.503 15.421 10.228 5.827 154 4 63 919.2 0.0091 480 9 1.503 10.228 5.827 15.421 155 2 60 614.4 0.0320 240 10 1.505 8.326 10.228 7.215 156 2 60 614.4 0.0320 240 10 1.505 7.215 10.228 8.326 157 4 63 951.1 0.0128 414 8 1.540 19.326 4.812 10.228 158 2 141 1194.8 0.0324 180 7 1.558 20.457 2.855 159 4 64 614.4 0.0320 258 10 1.560 10.228 7.215 8.326 160 4 64 614.4 0.0320 262 10 1.572 10.228 8.326 7.215 161 4 63 870.2 0.0133 594 6 1.584 8.337 14.395 7.251 162 4 63 870.2 0.0133 606 6 1.600 7.251 14.395 8.337 163 4 64 614.4 0.0320 282 10 1.631 8.326 7.215 10.228 164 4 64 614.4 0.0320 294 10 1.665 8.326 10.228 7.215 165 4 63 951.1 0.0128 486 8 1.669 19.326 10.228 4.812 166 4 64 614.4 0.0320 298 10 1.677 7.215 8.326 10.228 167 4 63 919.2 0.0091 600 9 1.681 10.228 15.421 5.827 168 4 63 919.2 0.0091 600 9 1.681 5.827 10.228 15.421 169 4 64 614.4 0.0320 306 10 1.699 7.215 10.228 8.326 170 4 63 951.1 0.0128 522 8 1.729 10.228 4.812 19.326 171 4 63 919.2 0.0091 660 9 1.763 5.827 15.421 10.228 172 4 63 951.1 0.0128 666 8 1.953 4.812 10.228 19.326 173 4 63 951.1 0.0128 702 8 2.006 10.228 19.326 4.812 174 4 63 951.1 0.0128 774 8 2.106 4.812 19.326 10.228 175 2 141 1132.2 0.0351 266 9 2.128 7.215 21.752 176 5 62 614.4 0.0320 700 10 2.570 8.326 10.228 7.215 177 5 62 614.4 0.0320 700 10 2.570 7.215 10.228 8.326 178 5 62 614.4 0.0320 760 10 2.677 10.228 8.326 7.215 179 5 62 614.4 0.0320 760 10 2.677 7.215 8.326 10.228 180 5 62 614.4 0.0320 790 10 2.730 8.326 7.215 10.228 181 5 62 614.4 0.0320 790 10 2.730 10.228 7.215 8.326 [Pair 1/181] vol=304.0 ų, spg=69, dims= 5.451 10.228 5.452: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8i'], ['8f']] Refinement failed; continuing search without refined metrics. ID 1-1: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.207, 0.039 [refine-failed] Refinement failed; continuing search without refined metrics. ID 2-3: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.206, 0.040 [refine-failed] Refinement failed; continuing search without refined metrics. ID 3-4: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.206, 0.040 [refine-failed] Refinement failed; continuing search without refined metrics. ID 4-5: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.207, 0.039 [refine-failed] [Pair 2/181] vol=304.0 ų, spg=69, dims= 10.228 5.451 5.452: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8i'], ['8f']] Refinement failed; continuing search without refined metrics. ID 5-1: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.207, 0.039 [refine-failed] Refinement failed; continuing search without refined metrics. ID 6-3: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.206, 0.040 [refine-failed] Refinement failed; continuing search without refined metrics. ID 7-4: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.206, 0.040 [refine-failed] Refinement failed; continuing search without refined metrics. ID 8-5: * 20 4 69 Fmmm 7.45 4a 8i 8f , vol=304.0 ų 0.775, -4.586, 0.207, 0.039 [refine-failed] [Pair 3/181] vol=304.0 ų, spg=69, dims= 5.451 5.452 10.228: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['8f'], ['8i']] ID 9-4: * 20 4 69 Fmmm 7.45 4a 8f 8i , vol=304.0 ų 0.979, -7.343, 0.004, 0.435 4.175, 0.998, 0.029, -0.2, 10.0s [best-energy-ok] ID 10-5: * 20 4 69 Fmmm 7.45 4a 8f 8i , vol=304.0 ų 0.978, -7.345, 0.003, 0.033 4.176, 0.998, 0.029, -0.2, 2.6s ID 11-8: * 20 4 69 Fmmm 7.45 4a 8f 8i , vol=304.0 ų 0.978, -7.345, 0.003, 0.033 4.176, 0.998, 0.029, -0.2, 3.1s ID 12-9: * 20 4 69 Fmmm 7.45 4a 8f 8i , vol=304.0 ų 0.979, -7.343, 0.004, 0.435 4.175, 0.998, 0.029, -0.2, 3.0s Metrics: Wr=4.1745, R2=0.9982, Chi2=0.0287, score=-0.1783, accepted=True, E=-7.3428, dE=0.0023 Early stop: excellent solution found. Final refinement results: Wr=4.1745, R2=0.9982, Chi2=0.0287 Best structure saved to 0510/cifs/Match_LuMn2Si2_69.cif Accepted solution: spg=69, Wr=4.1745, R2=0.9982, Chi2=0.0287, score=-0.1783, E=-7.3428, dE=0.0023, Good fit found early: spg=69, R2=0.9982, Chi2=0.0287, dE_global=0.0023. Stopping search after pair 3/181 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 14.0s 2) Structure inference: 10m 03.8s Total: 18m 17.8s Best solution: spg=69, Wr=4.1745, R2=0.9982, Chi2=0.0287, score=-0.1783, E=-7.3428, dE=0.0023, Return best result in spg=69. Best inferred-SG score observed: -0.1783