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SbTeTh_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSbTeTh
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9988
Chi20.0262
Rwp/Wr3.3886
Statusaccepted
Valid Structures35
Candidates1403
Total Time17m 53.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs362
Refined Structures33
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
317 3 59 1308.2 0.0197 864 23 2.946 8.002 8.879 18.415 318 3 59 1426.9 0.0338 837 14 2.971 16.003 27.340 3.261 319 3 59 1373.3 0.0343 648 19 2.979 14.242 8.002 12.052 320 3 59 1373.3 0.0343 666 19 3.020 12.052 14.242 8.002 321 6 62 1454.5 0.0080 1296 30 3.023 12.558 18.441 6.281 322 3 63 1341.8 0.0350 816 16 3.071 5.111 31.789 8.258 323 3 59 1373.3 0.0343 720 19 3.140 12.052 8.002 14.242 324 6 55 1004.3 0.0305 1296 17 3.259 18.441 6.834 7.969 325 6 55 1004.3 0.0305 1296 17 3.259 6.834 18.441 7.969 326 6 38 1004.3 0.0305 1344 17 3.319 7.969 6.834 18.441 327 3 59 1373.3 0.0343 810 19 3.330 8.002 14.242 12.052 328 6 62 1448.4 0.0076 1836 27 3.330 25.649 9.207 6.133 329 3 59 1426.9 0.0338 1053 14 3.332 16.003 3.261 27.340 330 3 59 1373.3 0.0343 828 19 3.367 8.002 12.052 14.242 331 6 62 1448.4 0.0074 1944 27 3.395 25.649 6.133 9.207 332 6 62 1373.3 0.0119 1404 27 3.401 14.242 12.052 8.002 333 6 62 1373.3 0.0119 1332 29 3.429 12.052 14.242 8.002 334 6 38 1027.1 0.0325 1092 21 3.432 6.283 18.399 8.886 335 3 59 1341.8 0.0242 1125 20 3.460 5.111 31.789 8.258 336 10 62 654.1 0.0788 702 26 3.469 8.884 18.402 4.001 337 6 62 1373.3 0.0119 1332 30 3.484 8.002 14.242 12.052 338 3 59 1432.7 0.0517 594 20 3.518 18.343 6.508 12.002 339 6 62 1448.4 0.0140 1260 28 3.588 9.207 25.649 6.133 340 3 59 1426.9 0.0338 1305 14 3.709 3.261 27.340 16.003 341 6 62 1373.3 0.0119 1548 30 3.755 14.242 8.002 12.052 342 10 62 654.1 0.0437 1206 29 3.784 8.884 4.001 18.402 343 3 59 1426.9 0.0338 1404 14 3.848 3.261 16.003 27.340 344 6 62 1448.4 0.0154 1260 30 3.856 6.133 25.649 9.207 345 6 38 1028.7 0.0365 1626 16 3.862 3.141 17.762 18.441 346 6 38 1027.1 0.0325 1392 21 3.875 6.283 8.886 18.399 347 6 62 1308.2 0.0197 1548 23 3.943 8.879 8.002 18.415 348 6 62 1308.2 0.0197 1548 23 3.943 8.002 8.879 18.415 349 6 62 1493.5 0.0132 1656 28 4.082 18.441 8.024 10.093 350 6 38 1027.6 0.0476 948 26 4.128 9.207 12.562 8.884 351 6 55 1028.7 0.0377 1404 21 4.134 8.881 18.441 6.281 352 6 55 1028.7 0.0377 1404 21 4.134 18.441 8.881 6.281 353 6 62 1341.8 0.0104 2196 30 4.185 8.258 5.111 31.789 354 6 62 1493.5 0.0191 1296 30 4.332 10.093 18.441 8.024 355 3 59 1432.7 0.0517 918 20 4.373 6.508 18.343 12.002 356 6 38 1027.6 0.0476 1068 26 4.381 9.207 8.884 12.562 357 6 55 1027.6 0.0476 1080 26 4.406 12.562 8.884 9.207 358 6 55 1027.6 0.0476 1080 26 4.406 8.884 12.562 9.207 359 6 62 1448.4 0.0378 1836 19 5.355 6.133 9.207 25.649 360 6 62 1448.4 0.0378 1944 19 5.510 9.207 6.133 25.649 361 6 62 1493.5 0.0509 1584 19 5.686 8.024 10.093 18.441 362 6 62 1493.5 0.0509 1656 19 5.814 10.093 8.024 18.441 [Pair 1/362] vol=181.5 ų, spg=31, dims= 4.441 9.199 4.443: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 1-2: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.989, -5.953, 0.004, 0.090 3.389, 0.999, 0.026, 0.1, 13.5s [best-energy-ok] ID 2-3: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.852, -4.751, 0.063, 0.073 60.420, 0.621, 8.336, -24.9, 2.1s ID 3-4: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.899, -4.793, 0.060, 0.081 27.302, 0.923, 1.702, -9.9, 4.6s ID 4-5: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.811, -4.873, 0.058, 0.082 63.858, 0.576, 9.311, -26.5, 8.9s ID 5-7: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.782, -5.393, 0.061, 0.068 61.330, 0.609, 8.589, -25.3, 16.9s ID 6-8: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.990, -5.954, 0.004, 0.042 3.401, 0.999, 0.026, 0.1, 7.6s ID 7-9: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.989, -5.954, 0.004, 0.079 3.396, 0.999, 0.026, 0.1, 7.0s ID 8-10: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.989, -5.954, 0.004, 0.075 3.394, 0.999, 0.026, 0.1, 6.4s ID 9-11: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.959, -5.696, 0.006, 0.070 3.487, 0.999, 0.028, 0.1, 6.1s ID 10-12: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.942, -5.696, 0.005, 0.096 3.541, 0.999, 0.029, 0.1, 5.9s ID 11-14: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.990, -5.954, 0.003, 0.092 3.393, 0.999, 0.026, 0.1, 6.1s ID 12-15: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.990, -5.953, 0.004, 0.100 3.393, 0.999, 0.026, 0.1, 5.8s ID 13-16: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.957, -5.696, 0.005, 0.096 3.582, 0.999, 0.029, 0.1, 5.0s ID 14-18: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.782, -5.393, 0.060, 0.097 61.321, 0.609, 8.586, -25.3, 15.2s ID 15-19: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.800, -4.876, 0.059, 0.059 64.782, 0.564, 9.583, -27.0, 10.6s ID 16-20: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.529, -5.481, 0.037, 0.062 ID 17-21: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.960, -5.696, 0.006, 0.069 3.880, 0.998, 0.034, -0.1, 3.9s ID 18-22: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.782, -5.393, 0.061, 0.086 61.325, 0.609, 8.587, -25.3, 17.8s ID 19-23: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.836, -4.779, 0.054, 0.076 62.940, 0.588, 9.045, -26.1, 2.0s ID 20-24: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.961, -5.696, 0.006, 0.094 3.474, 0.999, 0.028, 0.1, 5.2s ID 21-25: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.803, -4.875, 0.059, 0.068 64.318, 0.570, 9.446, -26.8, 9.8s ID 22-26: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.803, -4.876, 0.056, 0.086 64.798, 0.564, 9.588, -27.0, 8.6s ID 23-27: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.945, -5.144, 0.033, 0.034 28.445, 0.916, 1.848, -10.4, 4.1s ID 24-28: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.532, -5.596, 0.024, 0.097 ID 25-29: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.989, -5.954, 0.004, 0.050 3.423, 0.999, 0.027, 0.1, 6.3s ID 26-30: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.944, -5.164, 0.040, 0.060 30.273, 0.905, 2.093, -11.2, 5.2s ID 27-31: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.990, -5.954, 0.003, 0.080 3.391, 0.999, 0.026, 0.1, 6.3s ID 28-32: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.945, -5.164, 0.040, 0.090 25.218, 0.934, 1.452, -9.0, 5.1s ID 29-33: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.990, -5.953, 0.003, 0.097 3.394, 0.999, 0.026, 0.1, 5.8s ID 30-34: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.989, -5.954, 0.004, 0.074 3.392, 0.999, 0.026, 0.1, 5.7s ID 31-35: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.942, -5.696, 0.005, 0.100 3.598, 0.999, 0.030, 0.1, 5.2s ID 32-36: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.782, -5.393, 0.061, 0.087 61.308, 0.609, 8.583, -25.3, 17.9s ID 33-37: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.797, -4.876, 0.058, 0.057 65.764, 0.551, 9.876, -27.5, 17.2s ID 34-38: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.782, -5.393, 0.061, 0.071 61.318, 0.609, 8.585, -25.3, 15.5s ID 35-39: * 6 9 31 Pmn21 8.81 2a 2a 2a , vol=181.5 ų 0.948, -5.143, 0.033, 0.083 28.825, 0.914, 1.897, -10.5, 3.0s Metrics: Wr=3.3886, R2=0.9988, Chi2=0.0262, score=0.1375, accepted=True, E=-5.9534, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.3886, R2=0.9988, Chi2=0.0262 Best structure saved to 0510/cifs/Match_SbTeTh_31.cif Accepted solution: spg=31, Wr=3.3886, R2=0.9988, Chi2=0.0262, score=0.1375, E=-5.9534, dE=0.0006, Good fit found early: spg=31, R2=0.9988, Chi2=0.0262, dE_global=0.0006. Stopping search after pair 1/362 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 06.0s 2) Structure inference: 7m 47.5s Total: 17m 53.5s Best solution: spg=31, Wr=3.3886, R2=0.9988, Chi2=0.0262, score=0.1375, E=-5.9534, dE=0.0006, Return best result in spg=31. Best inferred-SG score observed: 0.1375