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NaNb6S8_147
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaNb6S8
Crystal Systemtrigonal
Input SG147
Solved SG147
R20.9988
Chi20.0193
Rwp/Wr3.4643
Statusaccepted
Valid Structures48
Candidates55
Total Time17m 14.8s
Search Details
Phase 1 SGs102
Phase 2 Pairs55
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
36 1 71 472.7 0.0473 36 7 0.238 2.919 16.688 9.704 37 1 71 472.7 0.0473 36 7 0.238 16.688 2.919 9.704 38 1 71 472.7 0.0473 43 7 0.261 2.919 9.704 16.688 39 1 71 472.7 0.0473 43 7 0.261 9.704 2.919 16.688 40 1 190 1103.3 0.0013 237 13 0.295 19.267 3.432 41 1 190 1103.3 0.0011 147 27 0.311 9.633 13.729 42 1 59 472.7 0.0473 72 7 0.337 16.688 9.704 2.919 43 1 53 472.7 0.0473 87 7 0.371 16.688 2.919 9.704 44 1 59 472.7 0.0473 93 7 0.383 16.688 2.919 9.704 45 1 44 472.7 0.0473 96 7 0.389 16.688 9.704 2.919 46 1 44 472.7 0.0473 103 7 0.403 9.704 16.688 2.919 47 1 44 472.7 0.0473 110 7 0.417 16.688 2.919 9.704 48 1 59 472.7 0.0473 114 7 0.424 9.704 16.688 2.919 49 1 44 472.7 0.0473 124 7 0.443 2.919 16.688 9.704 50 1 53 472.7 0.0473 129 7 0.451 2.919 16.688 9.704 51 1 44 472.7 0.0473 131 7 0.455 9.704 2.919 16.688 52 1 44 472.7 0.0473 138 7 0.467 2.919 9.704 16.688 53 1 59 472.7 0.0473 156 7 0.496 9.704 2.919 16.688 54 1 59 472.7 0.0473 177 7 0.529 2.919 16.688 9.704 55 1 59 472.7 0.0473 198 7 0.559 2.919 9.704 16.688 [Pair 1/55] vol=275.8 ų, spg=164, dims= 9.633 3.432: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['1b'], ['6i'], ['6i', '2d']] ID 1-7: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.553, -6.045, 0.023, 0.057 ID 2-15: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.660, -5.660, 0.153, 0.379 ID 3-20: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.562, -6.258, 0.111, 0.080 ID 4-22: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.553, -6.045, 0.023, 0.057 ID 5-23: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.684, -6.140, 0.033, 0.092 ID 6-25: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.817, -6.674, 0.038, 0.045 51.650, 0.725, 4.286, -20.4, 14.4s [best-energy-ok] ID 7-27: * 15 7 164 P-3m1 5.04 1b 6i 6i 2d , vol=275.8 ų 0.441, -5.996, 0.009, 0.072 Metrics: Wr=51.6504, R2=0.7254, Chi2=4.2857, score=-20.4292, accepted=False, E=-6.6735, dE=0.0000 Final refinement results: Wr=51.6504, R2=0.7254, Chi2=4.2857 Best structure saved to 0510/cifs/Match_NaNb6S8_164.cif [Pair 2/55] vol=551.6 ų, spg=59, dims= 16.692 9.624 3.434: 1 WP choices. WP #1: spg=59, count=3, dof=15, n_wps=9, wyckoff=[['2b'], ['4e', '4e', '4e'], ['4e', '4e', '4e', '2b', '2a']] [Pair 3/55] vol=551.6 ų, spg=53, dims= 16.692 3.434 9.624: 1 WP choices. WP #1: spg=53, count=15, dof=12, n_wps=6, wyckoff=[['2a'], ['8i', '4h'], ['8i', '4h', '4h']] ID 8-3: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.414, -6.053, 0.074, 0.035 ID 9-9: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.504, -5.943, 0.107, 0.089 ID 10-20: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.670, -5.955, 0.133, 0.080 ID 11-25: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.740, -5.939, 0.143, 0.058 ID 12-27: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.598, -5.652, 0.091, 0.059 ID 13-35: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.625, -5.988, 0.094, 0.083 ID 14-37: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.615, -6.158, 0.131, 0.073 ID 15-51: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.548, -6.117, 0.079, 0.064 ID 16-68: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.636, -5.840, 0.097, 0.069 ID 17-76: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.602, -5.652, 0.092, 0.077 ID 18-77: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.710, -5.502, 0.126, 0.075 ID 19-83: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.703, -5.888, 0.132, 0.080 ID 20-85: * 30 15 53 Pmna 5.04 2a 8i 4h 8i 4h 4h , vol=551.6 ų 0.635, -6.075, 0.087, 0.068 [Pair 4/55] vol=275.8 ų, spg=147, dims= 9.633 3.432: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['1b'], ['6g'], ['6g', '2d']] ID 21-1: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.006, 0.082 3.470, 0.999, 0.019, 0.1, 4.0s [best-energy-ok] ID 22-2: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.659, -6.655, 0.025, 0.095 ID 23-3: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.002, 0.091 6.900, 0.995, 0.076, -1.3, 4.4s ID 24-5: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.947, -7.071, 0.028, 0.081 3.488, 0.999, 0.020, 0.1, 4.7s ID 25-12: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.004, 0.076 3.475, 0.999, 0.019, 0.1, 5.1s ID 26-13: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.949, -7.071, 0.030, 0.088 3.710, 0.999, 0.022, 0.0, 5.5s ID 27-14: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.663, -6.206, 0.018, 0.046 ID 28-15: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.003, 0.062 5.951, 0.996, 0.057, -0.9, 5.2s ID 29-16: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.418, -5.954, 0.032, 0.049 ID 30-18: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.628, -7.027, 0.038, 0.094 ID 31-19: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.003, 0.076 3.464, 0.999, 0.019, 0.1, 6.2s [best-energy-ok] ID 32-20: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.687, -6.910, 0.064, 0.080 ID 33-22: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.662, -6.658, 0.023, 0.090 ID 34-24: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.949, -7.072, 0.034, 0.069 3.451, 0.999, 0.019, 0.1, 5.3s ID 35-25: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.002, 0.092 3.484, 0.999, 0.019, 0.1, 4.8s ID 36-26: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.576, -7.012, 0.038, 0.061 ID 37-27: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.988, -7.423, 0.002, 0.055 5.783, 0.997, 0.054, -0.8, 5.1s ID 38-28: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.626, -7.027, 0.038, 0.079 ID 39-29: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.653, -6.655, 0.029, 0.132 ID 40-31: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.693, -6.208, 0.030, 0.082 ID 41-35: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.662, -6.654, 0.025, 0.083 ID 42-36: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.544, -6.659, 0.002, 0.064 ID 43-37: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.817, -6.673, 0.039, 0.093 51.376, 0.728, 4.240, -20.3, 6.2s ID 44-38: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.629, -7.026, 0.038, 0.078 ID 45-40: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.629, -7.026, 0.038, 0.072 ID 46-41: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.004, 0.085 3.474, 0.999, 0.019, 0.1, 6.3s ID 47-42: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.987, -7.423, 0.004, 0.083 3.466, 0.999, 0.019, 0.1, 7.6s ID 48-43: * 15 9 147 P-3 5.04 1b 6g 6g 2d , vol=275.8 ų 0.545, -6.659, 0.002, 0.091 Metrics: Wr=3.4643, R2=0.9988, Chi2=0.0193, score=0.1086, accepted=True, E=-7.4226, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.4643, R2=0.9988, Chi2=0.0193 Best structure saved to 0510/cifs/Match_NaNb6S8_147.cif Accepted solution: spg=147, Wr=3.4643, R2=0.9988, Chi2=0.0193, score=0.1086, E=-7.4226, dE=0.0003, Good fit found early: spg=147, R2=0.9988, Chi2=0.0193, dE_global=0.0003. Stopping search after pair 4/55 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 46.2s 2) Structure inference: 12m 28.6s Total: 17m 14.8s Best solution: spg=147, Wr=3.4643, R2=0.9988, Chi2=0.0193, score=0.1086, E=-7.4226, dE=0.0003, Return best result in spg=147. Best inferred-SG score observed: 0.1086