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CdNb6Se8_147
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdNb6Se8
Crystal Systemtrigonal
Input SG147
Solved SG147
R20.9978
Chi20.0341
Rwp/Wr4.6031
Statusaccepted
Valid Structures46
Candidates59
Total Time46m 42.3s
Search Details
Phase 1 SGs138
Phase 2 Pairs49
Refined Structures32
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
23 1 53 628.7 0.0007 102 14 0.104 6.943 8.854 10.227 24 1 59 628.7 0.0004 171 14 0.106 10.231 3.471 17.703 25 1 59 628.7 0.0007 108 14 0.107 10.227 6.943 8.854 26 1 53 628.8 0.0009 122 10 0.109 6.943 5.114 17.711 27 1 59 628.7 0.0004 192 13 0.113 3.471 17.703 10.231 28 1 59 628.7 0.0004 213 14 0.118 3.471 10.231 17.703 29 1 59 628.7 0.0007 132 14 0.119 6.943 10.227 8.854 30 1 59 628.8 0.0009 147 10 0.120 6.943 17.711 5.114 31 1 60 1256.7 0.0003 241 14 0.156 17.698 10.227 6.943 32 1 60 1256.7 0.0003 248 14 0.158 10.227 17.698 6.943 33 2 12 781.4 0.0024 183 7 0.186 9.662 25.023 3.295 78.740 34 1 190 1257.2 0.0006 159 19 0.206 10.225 13.886 35 1 60 1257.0 0.0005 237 20 0.238 10.226 6.943 17.704 36 1 60 1257.0 0.0005 237 22 0.249 17.704 6.943 10.226 37 1 60 1257.0 0.0005 241 22 0.251 6.943 10.226 17.704 38 1 60 1257.0 0.0005 248 23 0.261 6.943 17.704 10.226 39 1 190 1257.9 0.0016 249 11 0.286 20.455 3.471 40 2 12 717.8 0.0077 204 9 0.335 14.109 17.715 3.485 55.510 41 2 12 536.8 0.0435 150 8 0.472 8.915 17.981 3.383 81.790 42 2 12 607.1 0.0356 177 8 0.504 6.494 14.464 9.018 45.790 43 2 12 554.6 0.0386 213 7 0.514 18.689 8.862 3.487 73.800 44 2 12 537.7 0.0764 168 8 0.627 10.445 17.947 3.381 58.040 45 2 12 554.6 0.0384 213 11 0.629 18.034 8.862 3.487 84.390 46 1 53 650.7 0.0583 108 16 0.682 14.494 3.232 13.891 47 1 59 650.7 0.0583 111 19 0.750 13.891 14.494 3.232 48 1 59 557.0 0.1033 240 28 1.545 5.007 4.504 24.698 49 1 59 557.0 0.1033 246 28 1.564 4.504 5.007 24.698 [Pair 1/49] vol=314.3 ų, spg=164, dims= 10.225 3.471: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['1b'], ['6i'], ['6i', '2d']] ID 1-5: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.691, -5.891, 0.083, 0.062 ID 2-12: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.863, -5.354, 0.024, 0.089 63.363, 0.582, 6.468, -25.8, 10.0s ID 3-14: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.796, -5.490, 0.118, 0.399 70.057, 0.489, 7.906, -28.9, 33.6s ID 4-15: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.706, -5.399, 0.153, 0.083 79.685, 0.338, 10.229, -33.4, 57.1s ID 5-16: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.692, -5.892, 0.083, 0.074 ID 6-20: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.686, -5.563, 0.119, 0.089 ID 7-22: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.862, -5.354, 0.025, 0.073 63.301, 0.582, 6.455, -25.7, 2.5s ID 8-23: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.863, -5.354, 0.025, 0.084 62.978, 0.587, 6.389, -25.6, 2.6s ID 9-27: * 15 7 164 P-3m1 6.88 1b 6i 6i 2d , vol=314.3 ų 0.861, -5.354, 0.023, 0.084 63.346, 0.582, 6.464, -25.8, 5.1s [Pair 2/49] vol=314.3 ų, spg=147, dims= 10.225 3.471: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['1b'], ['6g'], ['6g', '2d']] ID 10-1: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.001, 0.094 9.065, 0.991, 0.132, -2.2, 8.2s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 11-2: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.944, -6.093, 0.015, 0.095 [refine-failed] ID 12-3: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.001, 0.095 9.102, 0.991, 0.133, -2.2, 18.5s ID 13-4: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.905, -6.072, 0.032, 0.049 51.510, 0.724, 4.274, -20.4, 14.4s ID 14-5: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.991, -6.709, 0.001, 0.123 9.036, 0.991, 0.132, -2.2, 9.6s [best-energy-ok] ID 15-12: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.555, -6.304, 0.007, 0.092 ID 16-13: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.003, 0.077 8.906, 0.992, 0.128, -2.1, 8.1s [best-energy-ok] ID 17-14: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.880, -6.226, 0.013, 0.098 70.957, 0.475, 8.111, -29.3, 5.7s ID 18-15: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.991, -6.711, 0.002, 0.084 10.288, 0.989, 0.171, -2.7, 9.2s ID 19-16: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.499, -6.298, 0.008, 0.062 ID 20-17: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.991, -6.711, 0.001, 0.081 9.033, 0.991, 0.131, -2.2, 8.1s ID 21-18: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.444, -5.952, 0.006, 0.097 ID 22-19: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.002, 0.089 8.732, 0.992, 0.123, -2.0, 10.3s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 23-20: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.937, -6.277, 0.050, 0.086 [refine-failed] ID 24-22: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.948, -6.094, 0.016, 0.098 50.025, 0.739, 4.031, -19.7, 16.3s ID 25-23: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.897, -6.073, 0.033, 0.066 52.875, 0.709, 4.504, -21.0, 15.4s ID 26-24: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.753, -6.177, 0.044, 0.078 Refinement failed; continuing search without refined metrics. ID 27-25: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.803, -5.808, 0.049, 0.081 [refine-failed] ID 28-26: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.651, -5.927, 0.013, 0.067 ID 29-27: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.991, -6.711, 0.000, 0.095 9.764, 0.990, 0.154, -2.5, 16.6s ID 30-29: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.910, -6.073, 0.036, 0.078 52.882, 0.709, 4.505, -21.0, 21.8s Refinement failed; continuing search without refined metrics. ID 31-30: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.936, -6.087, 0.020, 0.072 [refine-failed] ID 32-31: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.875, -6.226, 0.010, 0.050 71.330, 0.470, 8.196, -29.5, 13.0s ID 33-32: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.001, 0.077 9.019, 0.992, 0.131, -2.1, 8.8s ID 34-33: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.938, -6.277, 0.051, 0.087 26.866, 0.925, 1.163, -9.6, 39.3s ID 35-35: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.917, -6.071, 0.036, 0.094 51.293, 0.726, 4.238, -20.3, 23.2s ID 36-36: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.882, -6.225, 0.010, 0.096 70.708, 0.479, 8.054, -29.2, 5.1s ID 37-37: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.938, -6.277, 0.053, 0.049 25.178, 0.934, 1.021, -8.9, 45.2s ID 38-38: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.556, -6.304, 0.007, 0.086 ID 39-39: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.894, -6.062, 0.017, 0.099 56.854, 0.663, 5.207, -22.8, 17.2s ID 40-40: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.937, -6.277, 0.050, 0.090 33.710, 0.882, 1.831, -12.5, 56.1s ID 41-41: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.000, 0.061 9.029, 0.992, 0.131, -2.2, 9.4s ID 42-42: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.991, -6.711, 0.000, 0.090 4.603, 0.998, 0.034, -0.4, 10.1s [best-energy-ok] ID 43-43: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.876, -6.226, 0.010, 0.078 71.331, 0.470, 8.196, -29.5, 5.0s ID 44-46: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.878, -6.226, 0.011, 0.051 71.011, 0.475, 8.123, -29.3, 5.5s Refinement failed; continuing search without refined metrics. ID 45-48: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.937, -6.277, 0.051, 0.080 [refine-failed] ID 46-49: * 15 9 147 P-3 6.88 1b 6g 6g 2d , vol=314.3 ų 0.990, -6.711, 0.003, 0.092 8.883, 0.992, 0.127, -2.1, 17.1s Metrics: Wr=4.6031, R2=0.9978, Chi2=0.0341, score=-0.3514, accepted=True, E=-6.7108, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=4.6031, R2=0.9978, Chi2=0.0341 Best structure saved to 0510/cifs/Match_CdNb6Se8_147.cif Accepted solution: spg=147, Wr=4.6031, R2=0.9978, Chi2=0.0341, score=-0.3514, E=-6.7108, dE=0.0004, Good fit found early: spg=147, R2=0.9978, Chi2=0.0341, dE_global=0.0004. Stopping search after pair 2/49 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 23.7s 2) Structure inference: 35m 18.5s Total: 46m 42.3s Best solution: spg=147, Wr=4.6031, R2=0.9978, Chi2=0.0341, score=-0.3514, E=-6.7108, dE=0.0004, Return best result in spg=147. Best inferred-SG score observed: -0.3514