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NdSbTe_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNdSbTe
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9989
Chi20.0253
Rwp/Wr3.3024
Statusaccepted
Valid Structures35
Candidates1574
Total Time15m 29.8s
Search Details
Phase 1 SGs117
Phase 2 Pairs369
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
324 6 25 535.6 0.0657 612 30 2.918 20.913 3.227 7.938 325 3 44 1170.4 0.0394 1092 11 2.922 3.285 13.290 26.810 326 6 46 1028.8 0.0183 1110 24 2.930 8.726 6.166 19.121 327 6 25 514.9 0.0774 972 17 2.933 6.166 19.143 4.362 328 6 25 514.5 0.0787 756 23 3.005 8.730 9.557 6.167 329 6 46 1099.7 0.0244 1236 17 3.045 4.664 19.127 12.326 330 3 59 1270.7 0.0308 945 16 3.056 15.876 3.251 24.622 331 6 38 1100.8 0.0290 1026 18 3.058 8.723 19.143 6.592 332 6 38 1028.8 0.0323 1026 18 3.084 8.726 19.121 6.166 333 6 55 1029.7 0.0394 756 21 3.085 8.723 6.166 19.143 334 6 55 1029.7 0.0394 756 21 3.085 6.166 8.723 19.143 335 6 46 1099.7 0.0423 828 17 3.107 19.127 12.326 4.664 336 6 55 1099.7 0.0131 1242 30 3.127 4.664 19.127 12.326 337 6 55 1099.7 0.0131 1242 30 3.127 19.127 4.664 12.326 338 3 59 918.9 0.0893 783 12 3.165 3.241 30.497 9.297 339 6 38 1029.7 0.0394 828 21 3.229 19.143 8.723 6.166 340 6 55 1028.8 0.0183 1350 24 3.231 6.166 19.121 8.726 341 6 55 1028.8 0.0183 1350 24 3.231 19.121 6.166 8.726 342 9 38 514.9 0.0774 1188 17 3.242 4.362 6.166 19.143 343 6 25 549.7 0.0935 1080 15 3.248 4.665 12.323 9.563 344 6 51 535.6 0.0723 846 25 3.264 7.938 3.227 20.913 345 6 25 514.5 0.0787 900 23 3.279 6.167 9.557 8.730 346 3 59 918.9 0.0893 864 12 3.324 9.297 3.241 30.497 347 6 38 1029.7 0.0394 888 21 3.344 19.143 6.166 8.723 348 6 25 514.5 0.0787 936 23 3.344 6.167 8.730 9.557 349 6 25 549.7 0.0935 1188 15 3.406 4.665 9.563 12.323 350 3 59 1270.7 0.0308 1188 16 3.426 3.251 24.622 15.876 351 3 59 1322.4 0.0272 828 25 3.432 10.364 24.790 5.147 352 6 55 1100.8 0.0290 1350 18 3.508 19.143 6.592 8.723 353 6 55 1100.8 0.0290 1350 18 3.508 6.592 19.143 8.723 354 3 59 918.9 0.0893 972 12 3.526 3.241 9.297 30.497 355 3 59 1270.7 0.0308 1269 16 3.541 3.251 15.876 24.622 356 5 62 1009.3 0.0337 1116 22 3.566 14.202 3.223 22.051 357 6 38 1100.8 0.0290 1416 18 3.592 8.723 6.592 19.143 358 6 38 1028.8 0.0323 1416 18 3.623 8.726 6.166 19.121 359 6 25 514.9 0.0774 1512 17 3.658 6.166 4.362 19.143 360 6 38 1099.7 0.0582 828 19 3.722 19.127 12.326 4.664 361 3 59 1322.4 0.0272 999 25 3.769 10.364 5.147 24.790 362 3 59 1322.4 0.0272 1008 25 3.786 5.147 24.790 10.364 363 6 46 1099.7 0.0423 1278 17 3.860 4.664 12.326 19.127 364 3 59 1322.4 0.0272 1134 25 4.016 5.147 10.364 24.790 365 6 38 1099.7 0.0582 1068 19 4.227 19.127 4.664 12.326 366 3 59 1263.2 0.0605 1107 17 4.442 4.409 29.954 9.563 367 6 55 1009.3 0.0333 1944 22 4.685 14.202 22.051 3.223 368 6 55 1009.3 0.0333 1944 22 4.685 22.051 14.202 3.223 369 6 25 535.6 0.0657 1692 30 4.852 3.227 7.938 20.913 [Pair 1/369] vol=181.8 ų, spg=31, dims= 4.359 9.563 4.362: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 1-1: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.918, -4.294, 0.036, 0.064 58.618, 0.644, 7.970, -24.1, 8.6s [best-energy-ok] ID 2-2: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.990, -5.189, 0.002, 0.055 3.309, 0.999, 0.025, 0.2, 3.3s [best-energy-ok] ID 3-3: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.802, -4.017, 0.047, 0.085 71.136, 0.475, 11.737, -30.1, 11.6s ID 4-4: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.714, -4.798, 0.031, 0.073 78.085, 0.368, 14.142, -33.5, 23.6s ID 5-5: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.769, -4.262, 0.055, 0.128 ID 6-7: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.768, -4.137, 0.054, 0.093 ID 7-8: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -4.843, 0.005, 0.070 3.344, 0.999, 0.026, 0.2, 5.0s ID 8-9: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.915, -4.294, 0.037, 0.071 59.005, 0.639, 8.076, -24.3, 2.6s ID 9-10: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -4.844, 0.005, 0.054 22.726, 0.946, 1.198, -7.9, 3.4s ID 10-11: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -5.189, 0.002, 0.076 3.309, 0.999, 0.025, 0.2, 3.4s [best-energy-ok] ID 11-12: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -5.189, 0.002, 0.073 3.309, 0.999, 0.025, 0.2, 3.6s ID 12-14: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.920, -4.293, 0.036, 0.063 57.806, 0.654, 7.750, -23.7, 2.8s ID 13-15: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.913, -4.293, 0.037, 0.083 59.149, 0.637, 8.115, -24.3, 2.5s ID 14-16: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.990, -5.189, 0.002, 0.067 3.309, 0.999, 0.025, 0.2, 3.2s ID 15-18: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.855, -3.953, 0.054, 0.081 69.335, 0.502, 11.150, -29.2, 9.7s ID 16-19: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.797, -4.752, 0.042, 0.070 62.578, 0.594, 9.083, -26.0, 2.2s ID 17-20: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.727, -4.983, 0.011, 0.093 85.502, 0.242, 16.957, -37.2, 16.2s ID 18-21: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -5.189, 0.002, 0.077 3.309, 0.999, 0.025, 0.2, 3.9s ID 19-22: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.819, -4.163, 0.052, 0.259 72.453, 0.456, 12.176, -30.7, 8.7s ID 20-23: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.714, -4.798, 0.031, 0.084 78.521, 0.361, 14.301, -33.7, 13.5s ID 21-24: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.990, -5.188, 0.002, 0.086 3.309, 0.999, 0.025, 0.2, 3.8s ID 22-25: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.787, -4.014, 0.047, 0.034 72.569, 0.454, 12.215, -30.8, 8.4s ID 23-26: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.786, -4.012, 0.044, 0.099 72.910, 0.449, 12.330, -31.0, 9.7s ID 24-27: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.715, -4.799, 0.031, 0.063 78.547, 0.360, 14.310, -33.7, 13.3s ID 25-28: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.490, -4.728, 0.034, 0.061 ID 26-29: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.714, -4.798, 0.031, 0.090 78.097, 0.368, 14.147, -33.5, 23.7s ID 27-30: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.792, -4.754, 0.042, 0.078 62.232, 0.598, 8.983, -25.8, 2.9s ID 28-31: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.797, -4.754, 0.041, 0.033 62.124, 0.600, 8.952, -25.7, 2.7s ID 29-32: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -4.842, 0.004, 0.080 3.344, 0.999, 0.026, 0.2, 4.4s ID 30-34: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.715, -4.798, 0.031, 0.093 78.456, 0.362, 14.277, -33.7, 19.4s ID 31-35: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.990, -5.189, 0.002, 0.097 3.302, 0.999, 0.025, 0.2, 3.6s [best-energy-ok] ID 32-36: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.735, -4.113, 0.055, 0.052 ID 33-37: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.783, -4.008, 0.042, 0.096 73.675, 0.437, 12.590, -31.3, 20.7s ID 34-38: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.989, -5.189, 0.002, 0.056 3.309, 0.999, 0.025, 0.2, 3.9s ID 35-39: * 6 9 31 Pmn21 7.19 2a 2a 2a , vol=181.8 ų 0.875, -4.823, 0.025, 0.208 75.538, 0.408, 13.235, -32.2, 15.2s Metrics: Wr=3.3024, R2=0.9989, Chi2=0.0253, score=0.1723, accepted=True, E=-5.1889, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3024, R2=0.9989, Chi2=0.0253 Best structure saved to 0510/cifs/Match_NdSbTe_31.cif Accepted solution: spg=31, Wr=3.3024, R2=0.9989, Chi2=0.0253, score=0.1723, E=-5.1889, dE=0.0000, Good fit found early: spg=31, R2=0.9989, Chi2=0.0253, dE_global=0.0000. Stopping search after pair 1/369 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 48.8s 2) Structure inference: 7m 41.0s Total: 15m 29.8s Best solution: spg=31, Wr=3.3024, R2=0.9989, Chi2=0.0253, score=0.1723, E=-5.1889, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: 0.1723