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BaPdSi3_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaPdSi3
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9981
Chi20.0293
Rwp/Wr4.2448
Statusaccepted
Valid Structures34
Candidates613
Total Time10m 09.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs230
Refined Structures33
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
192 2 57 1228.0 0.0527 532 8 3.635 10.373 17.689 6.692 193 2 57 1228.0 0.0527 536 8 3.648 17.689 6.692 10.373 194 4 63 1228.0 0.0527 536 8 3.648 6.692 10.373 17.689 195 4 63 1228.0 0.0527 536 8 3.648 17.689 10.373 6.692 196 4 63 1268.5 0.0248 950 8 3.652 5.537 31.154 7.355 197 4 63 1268.5 0.0248 950 8 3.652 7.355 31.154 5.537 198 2 40 1228.0 0.0527 548 8 3.689 10.373 6.692 17.689 199 2 57 1228.0 0.0527 560 8 3.729 17.689 10.373 6.692 200 2 40 1228.0 0.0527 566 8 3.749 6.692 17.689 10.373 201 2 40 1228.0 0.0527 580 8 3.795 6.692 10.373 17.689 202 2 20 1364.3 0.0577 448 9 3.843 10.383 8.429 15.589 203 2 62 1364.3 0.0577 468 9 3.928 10.383 15.589 8.429 204 2 62 1364.3 0.0577 468 9 3.928 8.429 15.589 10.383 205 2 57 1364.3 0.0577 470 9 3.936 8.429 10.383 15.589 206 2 20 1364.3 0.0577 472 9 3.945 8.429 15.589 10.383 207 2 20 1364.3 0.0577 476 9 3.961 10.383 15.589 8.429 208 4 63 1228.0 0.0527 634 8 3.968 6.692 17.689 10.373 209 4 63 1228.0 0.0527 634 8 3.968 10.373 17.689 6.692 210 2 57 1364.3 0.0577 478 9 3.970 10.383 8.429 15.589 211 2 62 1364.3 0.0577 488 9 4.011 8.429 10.383 15.589 212 2 62 1364.3 0.0577 488 9 4.011 15.589 10.383 8.429 213 2 40 1364.3 0.0577 490 9 4.019 15.589 10.383 8.429 214 2 40 1364.3 0.0577 494 9 4.035 15.589 8.429 10.383 215 2 62 1364.3 0.0577 496 9 4.044 10.383 8.429 15.589 216 2 62 1364.3 0.0577 496 9 4.044 15.589 8.429 10.383 217 2 57 1364.3 0.0577 500 9 4.060 8.429 15.589 10.383 218 4 63 1364.3 0.0577 508 9 4.092 10.383 8.429 15.589 219 4 63 1364.3 0.0577 508 9 4.092 15.589 8.429 10.383 220 2 57 1364.3 0.0577 520 9 4.140 10.383 15.589 8.429 221 2 57 1364.3 0.0577 528 9 4.172 15.589 8.429 10.383 222 2 40 1364.3 0.0577 530 9 4.180 10.383 15.589 8.429 223 4 63 1364.3 0.0577 536 9 4.204 8.429 10.383 15.589 224 4 63 1364.3 0.0577 536 9 4.204 15.589 10.383 8.429 225 2 57 1364.3 0.0577 540 9 4.219 15.589 10.383 8.429 226 2 40 1364.3 0.0577 544 9 4.235 10.383 8.429 15.589 227 2 40 1364.3 0.0577 550 9 4.258 8.429 15.589 10.383 228 2 40 1364.3 0.0577 560 9 4.297 8.429 10.383 15.589 229 4 63 1364.3 0.0577 606 9 4.470 10.383 15.589 8.429 230 4 63 1364.3 0.0577 606 9 4.470 8.429 15.589 10.383 [Pair 1/230] vol=203.0 ų, spg=119, dims= 4.423 10.375: 2 WP choices. WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2c']] ID 1-4: * 10 3 119 I-4m2 5.37 2a 2d 4e 2c , vol=203.0 ų 0.893, -5.078, 0.005, 0.192 57.217, 0.658, 5.321, -23.0, 9.5s [best-energy-ok] ID 2-5: * 10 3 119 I-4m2 5.37 2a 2d 4e 2c , vol=203.0 ų 0.892, -5.077, 0.006, 0.232 59.895, 0.625, 5.830, -24.2, 2.2s ID 3-8: * 10 3 119 I-4m2 5.37 2a 2d 4e 2c , vol=203.0 ų 0.892, -5.077, 0.006, 0.232 59.895, 0.625, 5.830, -24.2, 2.1s ID 4-9: * 10 3 119 I-4m2 5.37 2a 2d 4e 2c , vol=203.0 ų 0.893, -5.078, 0.005, 0.192 57.217, 0.658, 5.321, -23.0, 2.3s Metrics: Wr=57.2167, R2=0.6577, Chi2=5.3206, score=-22.9642, accepted=False, E=-5.0777, dE=0.0000 Final refinement results: Wr=57.2167, R2=0.6577, Chi2=5.3206 Best structure saved to 0510/cifs/Match_BaPdSi3_119.cif WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2c']] ID 5-5: * 10 3 119 I-4m2 5.37 2d 2a 4e 2c , vol=203.0 ų 0.876, -3.937, 0.083, 0.050 69.908, 0.489, 7.943, -28.8, 3.9s ID 6-8: * 10 3 119 I-4m2 5.37 2d 2a 4e 2c , vol=203.0 ų 0.876, -3.937, 0.083, 0.050 69.908, 0.489, 7.943, -28.8, 4.0s [Pair 2/230] vol=203.0 ų, spg=107, dims= 4.423 10.375: 1 WP choices. WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['2a'], ['2a'], ['4b', '2a']] ID 7-1: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.091 4.245, 0.998, 0.029, -0.2, 1.8s [best-energy-ok] ID 8-2: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.008, 0.070 4.747, 0.998, 0.037, -0.4, 1.8s ID 9-3: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.157, 0.007, 0.099 4.747, 0.998, 0.037, -0.4, 1.8s ID 10-4: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.008, 0.081 4.747, 0.998, 0.037, -0.4, 1.7s ID 11-5: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.047 4.746, 0.998, 0.037, -0.4, 1.6s ID 12-6: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.006, 0.099 4.250, 0.998, 0.029, -0.2, 1.7s ID 13-9: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.158, 0.007, 0.054 4.248, 0.998, 0.029, -0.2, 1.7s ID 14-12: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.157, 0.006, 0.099 4.245, 0.998, 0.029, -0.2, 1.7s [best-energy-ok] ID 15-13: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.709, 8.677, 0.024, 0.426 ID 16-14: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.827, 8.949, 0.002, 0.056 14.392, 0.978, 0.337, -4.4, 16.2s ID 17-15: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.158, 0.007, 0.050 4.744, 0.998, 0.037, -0.4, 1.8s ID 18-17: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.007, 0.087 4.246, 0.998, 0.029, -0.2, 1.7s ID 19-18: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.157, 0.008, 0.086 4.245, 0.998, 0.029, -0.2, 1.9s ID 20-19: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.086 4.745, 0.998, 0.037, -0.4, 1.7s ID 21-20: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.008, 0.090 4.246, 0.998, 0.029, -0.2, 1.8s ID 22-21: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.158, 0.007, 0.040 4.744, 0.998, 0.037, -0.4, 3.2s ID 23-22: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.006, 0.096 4.246, 0.998, 0.029, -0.2, 1.8s ID 24-24: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.008, 0.079 4.246, 0.998, 0.029, -0.2, 1.8s ID 25-25: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.820, 8.630, 0.063, 0.403 81.701, 0.302, 10.848, -34.4, 1.9s ID 26-26: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.091 4.245, 0.998, 0.029, -0.2, 2.5s ID 27-27: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.820, 8.630, 0.063, 0.403 82.419, 0.290, 11.040, -34.7, 1.9s ID 28-28: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.025 4.746, 0.998, 0.037, -0.4, 2.0s ID 29-29: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.006, 0.090 4.248, 0.998, 0.029, -0.2, 1.6s ID 30-31: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.039 4.746, 0.998, 0.037, -0.4, 1.8s ID 31-32: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.158, 0.008, 0.079 4.746, 0.998, 0.037, -0.4, 1.7s ID 32-33: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.796, -4.374, 0.138, 0.069 66.376, 0.539, 7.160, -27.2, 13.6s ID 33-39: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.981, -5.157, 0.008, 0.079 4.246, 0.998, 0.029, -0.2, 1.7s ID 34-40: * 10 6 107 I4mm 5.37 2a 2a 4b 2a , vol=203.0 ų 0.982, -5.158, 0.007, 0.044 4.746, 0.998, 0.037, -0.4, 1.8s Metrics: Wr=4.2448, R2=0.9981, Chi2=0.0293, score=-0.2066, accepted=True, E=-5.1572, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=4.2448, R2=0.9981, Chi2=0.0293 Best structure saved to 0510/cifs/Match_BaPdSi3_107.cif Accepted solution: spg=107, Wr=4.2448, R2=0.9981, Chi2=0.0293, score=-0.2066, E=-5.1572, dE=0.0005, Good fit found early: spg=107, R2=0.9981, Chi2=0.0293, dE_global=0.0005. Stopping search after pair 2/230 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 50.0s 2) Structure inference: 5m 19.2s Total: 10m 09.3s Best solution: spg=107, Wr=4.2448, R2=0.9981, Chi2=0.0293, score=-0.2066, E=-5.1572, dE=0.0005, Return best result in spg=107. Best inferred-SG score observed: -0.2066