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PbS_186
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPbS
Crystal Systemhexagonal
Input SG186
Solved SG194
R20.9981
Chi20.0282
Rwp/Wr4.3267
Statusaccepted
Valid Structures14
Candidates3513
Total Time12m 40.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs1406
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1371 2 159 659.7 0.0553 252 26 15.828 7.267 14.426 1372 4 60 1199.3 0.0089 750 22 16.365 3.647 21.548 15.261 1373 2 186 1255.3 0.0354 180 30 16.551 15.290 6.201 1374 2 60 794.6 0.0635 242 22 16.605 13.304 14.386 4.152 1375 4 60 1199.3 0.0106 642 23 16.617 21.548 3.647 15.261 1376 4 60 1199.3 0.0089 714 24 16.618 21.548 15.261 3.647 1377 2 159 835.7 0.0451 240 29 16.895 8.831 12.373 1378 4 60 1199.3 0.0107 642 24 16.962 15.261 3.647 21.548 1379 2 59 794.6 0.0635 254 22 17.012 4.152 13.304 14.386 1380 5 59 475.2 0.0790 414 20 17.518 4.075 15.261 7.642 1381 4 60 1199.3 0.0089 750 26 17.700 15.261 21.548 3.647 1382 4 60 1199.3 0.0107 714 25 18.242 3.647 15.261 21.548 1383 5 62 1199.3 0.0089 828 25 18.282 15.261 21.548 3.647 1384 2 57 794.6 0.0635 296 22 18.365 13.304 14.386 4.152 1385 2 38 794.6 0.0635 312 22 18.855 4.152 14.386 13.304 1386 2 38 794.6 0.0635 314 22 18.915 4.152 13.304 14.386 1387 5 62 1199.3 0.0089 828 27 18.939 3.647 21.548 15.261 1388 5 59 475.2 0.0790 490 20 19.058 7.642 4.075 15.261 1389 5 59 475.2 0.0790 526 20 19.746 4.075 7.642 15.261 1390 2 186 1367.1 0.0076 900 27 19.820 7.192 30.521 1391 2 176 1386.9 0.0275 308 29 20.218 11.787 11.526 1392 4 60 1036.1 0.0190 594 28 20.607 21.524 3.883 12.398 1393 5 62 1199.3 0.0151 948 18 20.677 3.647 15.261 21.548 1394 2 55 794.6 0.0635 378 22 20.753 13.304 14.386 4.152 1395 2 55 794.6 0.0635 378 22 20.753 14.386 13.304 4.152 1396 4 60 1036.1 0.0185 702 27 21.776 3.883 21.524 12.398 1397 5 62 1199.3 0.0106 948 27 21.810 21.548 15.261 3.647 1398 5 62 1199.3 0.0151 1188 18 23.146 15.261 3.647 21.548 1399 5 160 1078.0 0.0269 1260 12 23.542 7.619 21.443 1400 3 186 835.7 0.0451 480 29 23.894 8.831 12.373 1401 2 176 1255.3 0.0354 384 30 24.174 15.290 6.201 1402 7 186 657.8 0.0376 924 26 25.945 7.267 14.383 1403 6 62 794.6 0.0635 840 22 30.937 4.152 13.304 14.386 1404 6 62 1036.1 0.0391 1056 22 32.644 3.883 12.398 21.524 1405 6 62 794.6 0.0635 1074 22 34.982 14.386 4.152 13.304 1406 6 62 1036.1 0.0391 1290 22 36.080 12.398 3.883 21.524 [Pair 1/1406] vol=57.0 ų, spg=47, dims= 2.075 7.641 3.596: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 1-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 2-1: * 2 3 47 Pmmm 6.97 1a 1g , vol=57.0 ų 0.427, -0.379, 0.264, 0.000 [Pair 2/1406] vol=57.0 ų, spg=47, dims= 2.075 3.596 7.641: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 3-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 4-1: * 2 3 47 Pmmm 6.97 1a 1g , vol=57.0 ų 0.427, -0.379, 0.264, 0.000 [Pair 3/1406] vol=57.0 ų, spg=47, dims= 7.641 2.075 3.596: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 5-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] [Pair 4/1406] vol=57.0 ų, spg=47, dims= 7.641 3.596 2.075: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 6-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] [Pair 5/1406] vol=57.0 ų, spg=47, dims= 3.596 2.075 7.641: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 7-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 8-1: * 2 3 47 Pmmm 6.97 1a 1g , vol=57.0 ų 0.554, -0.307, 0.266, 0.000 [Pair 6/1406] vol=57.0 ų, spg=47, dims= 3.596 7.641 2.075: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 9-1: * 2 3 47 Pmmm 6.97 1h 1a , vol=57.0 ų 0.427, -0.380, 0.261, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 10-1: * 2 3 47 Pmmm 6.97 1a 1g , vol=57.0 ų 0.554, -0.307, 0.266, 0.000 [Pair 7/1406] vol=114.0 ų, spg=194, dims= 4.151 7.641: 5 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2b'], ['2d']] ID 11-1: * 4 2 194 P63/mmc 6.97 2b 2d , vol=114.0 ų 0.948, -2.643, 0.160, 0.000 15.595, 0.975, 0.367, -4.8, 12.8s [best-energy-ok] Metrics: Wr=15.5952, R2=0.9752, Chi2=0.3667, score=-4.8487, accepted=False, E=-2.6432, dE=0.0000 Final refinement results: Wr=15.5952, R2=0.9752, Chi2=0.3667 Best structure saved to 0510/cifs/Match_PbS_194.cif WP #2: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2b']] ID 12-1: * 4 2 194 P63/mmc 6.97 2d 2b , vol=114.0 ų 0.395, -2.496, 0.173, 0.000 WP #3: spg=194, count=14, dof=0, n_wps=2, wyckoff=[['2d'], ['2c']] ID 13-1: * 4 2 194 P63/mmc 6.97 2d 2c , vol=114.0 ų 0.639, -2.518, 0.162, 0.000 WP #4: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 14-1: * 4 2 194 P63/mmc 6.97 2a 2d , vol=114.0 ų 0.987, -4.373, 0.011, 0.000 4.327, 0.998, 0.028, -0.2, 2.3s [best-energy-ok] Metrics: Wr=4.3267, R2=0.9981, Chi2=0.0282, score=-0.2392, accepted=True, E=-4.3727, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.3267, R2=0.9981, Chi2=0.0282 Best structure saved to 0510/cifs/Match_PbS_194.cif Accepted solution: spg=194, Wr=4.3267, R2=0.9981, Chi2=0.0282, score=-0.2392, E=-4.3727, dE=0.0000, Good fit found early: spg=194, R2=0.9981, Chi2=0.0282, dE_global=0.0000. Stopping search after pair 7/1406 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 15.3s 2) Structure inference: 1m 25.4s Total: 12m 40.7s Best solution: spg=194, Wr=4.3267, R2=0.9981, Chi2=0.0282, score=-0.2392, E=-4.3727, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -0.2392