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PbS_160
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPbS
Crystal Systemtrigonal
Input SG160
Solved SG160
R20.9987
Chi20.019
Rwp/Wr3.5001
Statusaccepted
Valid Structures10
Candidates193
Total Time3m 27.6s
Search Details
Phase 1 SGs63
Phase 2 Pairs79
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
22 1 164 489.4 0.0003 60 24 0.490 7.352 10.453 23 1 147 489.4 0.0003 68 24 0.522 7.352 10.453 24 2 189 489.4 0.0003 68 24 0.522 7.352 10.453 25 5 166 652.5 0.0003 100 12 0.527 8.490 10.453 26 1 147 489.6 0.0005 140 9 0.586 4.246 31.353 27 2 189 489.6 0.0005 140 9 0.586 4.246 31.353 28 2 190 489.6 0.0005 156 9 0.619 4.246 31.353 29 1 192 979.2 0.0005 28 28 0.619 7.355 20.902 30 2 190 489.4 0.0003 96 24 0.620 7.352 10.453 31 1 157 489.4 0.0003 108 24 0.658 7.352 10.453 32 1 164 489.6 0.0005 186 9 0.676 4.246 31.353 33 1 148 1141.9 0.0005 64 13 0.706 11.230 10.455 34 1 157 489.6 0.0005 264 9 0.805 4.246 31.353 35 1 161 1141.9 0.0005 84 13 0.809 11.230 10.455 36 1 148 1305.7 0.0005 72 14 0.841 8.493 20.902 37 4 160 652.5 0.0003 276 12 0.876 8.490 10.453 38 2 159 489.4 0.0003 204 24 0.904 7.352 10.453 39 1 148 1468.9 0.0005 90 12 0.928 7.355 31.353 40 15 194 326.4 0.0005 448 11 0.938 4.246 20.902 41 2 159 489.6 0.0005 420 9 1.016 4.246 31.353 42 1 161 1305.7 0.0005 112 14 1.049 8.493 20.902 43 6 186 326.4 0.0005 696 11 1.169 4.246 20.902 44 1 161 1468.9 0.0005 152 12 1.206 7.355 31.353 45 3 156 326.4 0.0005 760 11 1.222 4.246 20.902 46 3 156 489.4 0.0003 380 24 1.234 7.352 10.453 47 4 166 1141.9 0.0005 200 13 1.248 11.230 10.455 48 2 190 979.2 0.0005 136 28 1.365 7.355 20.902 49 2 194 979.2 0.0005 200 28 1.655 7.355 20.902 50 2 166 1305.7 0.0005 280 14 1.658 8.493 20.902 51 3 156 489.6 0.0005 1178 9 1.701 4.246 31.353 52 2 176 979.2 0.0005 248 28 1.843 7.355 20.902 53 2 166 1468.9 0.0005 434 12 2.039 7.355 31.353 54 2 159 979.2 0.0005 324 28 2.107 7.355 20.902 55 5 160 1141.9 0.0005 600 13 2.161 11.230 10.455 56 1 186 1393.8 0.0067 48 18 2.217 20.910 3.681 57 4 160 1305.7 0.0005 1040 14 3.196 8.493 20.902 58 3 186 979.2 0.0005 800 28 3.311 7.355 20.902 59 4 160 1468.9 0.0005 1612 12 3.929 7.355 31.353 60 1 164 582.3 0.1372 24 28 4.182 11.998 4.670 61 2 181 582.3 0.1372 30 28 4.676 11.998 4.670 62 1 148 1171.2 0.0650 66 12 4.884 9.359 15.441 63 1 192 582.3 0.1372 44 24 5.257 11.998 4.670 64 4 140 1131.4 0.0700 84 12 5.580 7.384 20.753 65 1 161 1171.2 0.0650 96 12 5.891 9.359 15.441 66 1 147 582.3 0.1372 60 28 6.612 11.998 4.670 67 2 189 582.3 0.1372 60 28 6.612 11.998 4.670 68 2 176 1393.8 0.0067 492 18 7.099 20.910 3.681 69 1 157 582.3 0.1372 76 28 7.442 11.998 4.670 70 3 139 1131.4 0.0358 214 16 7.784 7.384 20.753 71 8 194 582.3 0.1372 102 28 8.621 11.998 4.670 72 2 190 582.3 0.1372 104 28 8.706 11.998 4.670 73 2 156 582.3 0.1372 112 28 9.034 11.998 4.670 74 4 166 1171.2 0.0650 300 12 10.414 9.359 15.441 75 2 176 1253.0 0.0319 260 24 10.465 6.970 29.782 76 2 159 582.3 0.1372 180 28 11.453 11.998 4.670 77 7 186 582.3 0.1372 260 28 13.765 11.998 4.670 78 5 160 1171.2 0.0650 900 12 18.037 9.359 15.441 79 2 186 1253.0 0.0319 870 24 19.144 6.970 29.782 [Pair 1/79] vol=163.1 ų, spg=166, dims= 4.245 10.453: 1 WP choices. WP #1: spg=166, count=38, dof=0, n_wps=2, wyckoff=[['3b'], ['3a']] ID 1-1: * 6 2 166 R-3m 7.31 3b 3a , vol=163.1 ų 0.987, -4.460, 0.000, 0.000 3.511, 0.999, 0.019, 0.1, 7.0s [best-energy-ok] Metrics: Wr=3.5105, R2=0.9987, Chi2=0.0191, score=0.0901, accepted=True, E=-4.4595, dE=0.0000 Final refinement results: Wr=3.5105, R2=0.9987, Chi2=0.0191 Best structure saved to 0510/cifs/Match_PbS_166.cif Accepted solution: spg=166, Wr=3.5105, R2=0.9987, Chi2=0.0191, score=0.0901, E=-4.4595, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 1 structures have been explored [Pair 2/79] vol=163.1 ų, spg=181, dims= 4.245 10.453: 1 WP choices. WP #1: spg=181, count=1, dof=0, n_wps=2, wyckoff=[['3c'], ['3d']] ID 2-1: * 6 2 181 P6422 7.31 3c 3d , vol=163.1 ų 0.914, -4.176, 0.054, 0.000 44.499, 0.796, 3.074, -17.2, 2.2s [Pair 3/79] vol=163.1 ų, spg=160, dims= 4.245 10.453: 1 WP choices. WP #1: spg=160, count=15, dof=2, n_wps=2, wyckoff=[['3a'], ['3a']] ID 3-1: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.986, -4.456, 0.004, 0.089 3.500, 0.999, 0.019, 0.1, 1.8s [best-energy-ok] ID 4-2: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.900, -3.659, 0.143, 0.093 29.756, 0.909, 1.375, -10.8, 4.6s ID 5-3: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.986, -4.456, 0.004, 0.089 3.500, 0.999, 0.019, 0.1, 1.7s [best-energy-ok] ID 6-4: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.900, -3.660, 0.143, 0.060 29.763, 0.909, 1.375, -10.8, 4.2s ID 7-5: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.900, -3.659, 0.143, 0.084 23.230, 0.944, 0.838, -8.0, 5.4s ID 8-6: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.986, -4.456, 0.004, 0.089 3.519, 0.999, 0.019, 0.1, 1.5s ID 9-7: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.900, -3.660, 0.143, 0.060 22.429, 0.948, 0.781, -7.7, 5.1s ID 10-8: * 6 4 160 R3m 7.31 3a 3a , vol=163.1 ų 0.900, -3.659, 0.143, 0.084 23.230, 0.944, 0.838, -8.0, 5.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5001, R2=0.9987, Chi2=0.0190, score=0.0942, accepted=True, E=-4.4562, dE=0.0033 Early stop: excellent solution found. Final refinement results: Wr=3.5001, R2=0.9987, Chi2=0.0190 Best structure saved to 0510/cifs/Match_PbS_160.cif Accepted solution: spg=160, Wr=3.5001, R2=0.9987, Chi2=0.0190, score=0.0942, E=-4.4562, dE=0.0033, Good fit found early: spg=160, R2=0.9987, Chi2=0.0190, dE_global=0.0033. Stopping search after pair 3/79 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 57.4s 2) Structure inference: 1m 30.2s Total: 3m 27.6s Best solution: spg=160, Wr=3.5001, R2=0.9987, Chi2=0.0190, score=0.0942, E=-4.4562, dE=0.0033, Return best result in spg=160. Best inferred-SG score observed: 0.0942