Back to search page
PbS_194
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaPbS
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9991
Chi20.0147
Rwp/Wr3.0264
Statusaccepted
Valid Structures10
Candidates3342
Total Time12m 49.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs1276
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1228 6 62 1093.2 0.0071 1042 18 15.511 3.672 14.669 20.297 1229 4 160 1443.0 0.0568 208 13 15.713 19.429 4.414 1230 6 62 906.1 0.0044 1176 30 15.828 16.692 3.701 14.669 1231 4 60 1287.6 0.0063 740 25 15.856 3.655 14.669 24.018 1232 5 59 400.8 0.0866 320 23 15.922 6.085 14.669 4.490 1233 2 53 767.2 0.0727 232 19 15.967 5.150 20.286 7.343 1234 2 53 767.2 0.0727 232 19 15.967 7.343 20.286 5.150 1235 6 62 1093.2 0.0046 1042 29 16.436 20.297 14.669 3.672 1236 2 186 1002.4 0.0372 210 30 16.538 12.554 7.343 1237 3 38 767.2 0.0727 254 19 16.706 20.286 7.343 5.150 1238 1 157 656.6 0.1280 124 30 16.861 7.659 12.925 1239 3 38 767.2 0.0727 266 19 17.097 20.286 5.150 7.343 1240 5 62 1287.6 0.0033 1252 29 17.120 14.669 3.655 24.018 1241 2 186 1364.1 0.0276 210 30 17.124 14.777 7.213 1242 5 59 400.8 0.0866 372 23 17.167 4.490 14.669 6.085 1243 2 159 1002.4 0.0372 228 30 17.233 12.554 7.343 1244 3 60 767.2 0.0727 276 19 17.415 20.286 5.150 7.343 1245 6 62 1093.2 0.0071 1328 18 17.511 14.669 3.672 20.297 1246 3 60 767.2 0.0727 284 19 17.665 5.150 7.343 20.286 1247 2 159 992.6 0.0432 228 29 17.913 16.938 3.995 1248 5 59 767.2 0.0727 306 19 18.337 20.286 5.150 7.343 1249 5 59 400.8 0.0866 460 23 19.090 6.085 4.490 14.669 1250 2 176 1382.4 0.0162 540 22 19.227 22.030 3.289 1251 5 59 400.8 0.0866 484 23 19.582 4.490 6.085 14.669 1252 5 25 315.8 0.0604 700 28 19.902 3.672 4.240 20.286 1253 6 62 895.8 0.0090 1414 23 20.206 3.695 7.409 32.721 1254 2 176 1002.4 0.0372 316 30 20.287 12.554 7.343 1255 2 55 767.2 0.0727 378 19 20.380 7.343 20.286 5.150 1256 2 55 767.2 0.0727 378 19 20.380 20.286 7.343 5.150 1257 6 62 895.8 0.0139 1414 17 20.853 32.721 7.409 3.695 1258 3 36 767.2 0.0727 398 19 20.913 5.150 7.343 20.286 1259 1 156 656.6 0.1280 192 30 20.980 7.659 12.925 1260 6 62 895.8 0.0083 1518 25 21.112 32.721 3.695 7.409 1261 12 63 767.2 0.0727 436 19 21.888 5.150 7.343 20.286 1262 6 62 895.8 0.0093 1518 25 22.136 7.409 3.695 32.721 1263 4 57 767.2 0.0727 460 19 22.483 7.343 20.286 5.150 1264 2 176 1364.1 0.0276 364 30 22.545 14.777 7.213 1265 2 159 656.6 0.1280 228 30 22.863 7.659 12.925 1266 4 57 767.2 0.0727 480 19 22.966 20.286 5.150 7.343 1267 5 59 767.2 0.0727 486 19 23.109 5.150 20.286 7.343 1268 2 176 992.6 0.0432 396 29 23.607 16.938 3.995 1269 4 57 767.2 0.0727 512 19 23.719 20.286 7.343 5.150 1270 5 62 1390.6 0.0159 1064 20 25.664 3.648 14.669 25.982 1271 5 59 767.2 0.0727 644 19 26.602 7.343 5.150 20.286 1272 5 59 767.2 0.0727 668 19 27.093 5.150 7.343 20.286 1273 5 62 1390.6 0.0159 1284 20 28.193 14.669 3.648 25.982 1274 7 62 767.2 0.0727 744 19 28.593 7.343 20.286 5.150 1275 7 62 767.2 0.0727 1194 19 36.222 7.343 5.150 20.286 1276 7 62 767.2 0.0727 1194 19 36.222 20.286 5.150 7.343 [Pair 1/1276] vol=110.6 ų, spg=194, dims= 4.170 7.343: 5 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2b'], ['2d']] ID 1-1: * 4 2 194 P63/mmc 7.19 2b 2d , vol=110.6 ų 0.953, -2.790, 0.157, 0.000 15.892, 0.974, 0.406, -5.0, 25.1s [best-energy-ok] Metrics: Wr=15.8922, R2=0.9742, Chi2=0.4059, score=-4.9767, accepted=False, E=-2.7901, dE=0.0000 Final refinement results: Wr=15.8922, R2=0.9742, Chi2=0.4059 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 2-1: * 4 2 194 P63/mmc 7.19 2d 2b , vol=110.6 ų 0.468, -2.584, 0.171, 0.000 WP #3: spg=194, count=14, dof=0, n_wps=2, wyckoff=[['2d'], ['2c']] ID 3-1: * 4 2 194 P63/mmc 7.19 2d 2c , vol=110.6 ų 0.709, -2.664, 0.154, 0.000 81.215, 0.327, 10.601, -34.1, 1.6s WP #4: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 4-1: * 4 2 194 P63/mmc 7.19 2a 2d , vol=110.6 ų 0.989, -4.382, 0.000, 0.000 3.026, 0.999, 0.015, 0.3, 2.4s [best-energy-ok] Metrics: Wr=3.0264, R2=0.9991, Chi2=0.0147, score=0.2851, accepted=True, E=-4.3816, dE=0.0000 Final refinement results: Wr=3.0264, R2=0.9991, Chi2=0.0147 Best structure saved to 0510/cifs/Match_PbS_194.cif Accepted solution: spg=194, Wr=3.0264, R2=0.9991, Chi2=0.0147, score=0.2851, E=-4.3816, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 4 structures have been explored WP #5: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 5-1: * 4 2 194 P63/mmc 7.19 2d 2a , vol=110.6 ų 0.494, -4.399, 0.005, 0.000 Accepted solution: spg=194, Wr=3.0264, R2=0.9991, Chi2=0.0147, score=0.2851, E=-4.3816, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 5 structures have been explored [Pair 2/1276] vol=55.3 ų, spg=47, dims= 2.085 3.612 7.343: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 6-1: * 2 3 47 Pmmm 7.18 1h 1a , vol=55.3 ų 0.500, -0.525, 0.270, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 7-1: * 2 3 47 Pmmm 7.18 1a 1g , vol=55.3 ų 0.499, -0.520, 0.273, 0.000 [Pair 3/1276] vol=55.3 ų, spg=47, dims= 2.085 7.343 3.612: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 8-1: * 2 3 47 Pmmm 7.18 1h 1a , vol=55.3 ų 0.500, -0.525, 0.270, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 9-1: * 2 3 47 Pmmm 7.18 1a 1g , vol=55.3 ų 0.499, -0.520, 0.273, 0.000 [Pair 4/1276] vol=55.3 ų, spg=47, dims= 3.612 2.085 7.343: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 10-1: * 2 3 47 Pmmm 7.18 1h 1a , vol=55.3 ų 0.500, -0.525, 0.270, 0.000 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: 11m 29.3s 2) Structure inference: 1m 19.8s Total: 12m 49.1s Best solution: spg=194, Wr=3.0264, R2=0.9991, Chi2=0.0147, score=0.2851, E=-4.3816, dE=0.0179, Return best result in spg=194. Best inferred-SG score observed: 0.2851