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CoLi2MnO4_10
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoLi2MnO4
Crystal Systemmonoclinic
Input SG10
Solved SG5
R20.997
Chi20.033
Rwp/Wr5.1673
Statusaccepted
Valid Structures34
Candidates91
Total Time27m 22.1s
Search Details
Phase 1 SGs156
Phase 2 Pairs57
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
11 1 25 219.1 0.0297 174 5 0.313 2.917 14.403 5.217 12 1 25 219.1 0.0297 264 5 0.385 5.217 2.917 14.403 13 1 25 148.2 0.0647 48 29 0.413 5.893 8.280 3.037 14 1 47 191.6 0.1120 32 23 0.427 14.431 5.091 2.608 15 1 18 148.2 0.0647 54 29 0.438 5.893 8.280 3.037 16 1 47 256.1 0.0484 44 27 0.447 11.811 8.245 2.629 17 1 18 148.2 0.0647 58 29 0.453 3.037 8.280 5.893 18 1 47 191.6 0.1120 38 23 0.465 14.431 2.608 5.091 19 2 59 148.2 0.1000 61 21 0.474 8.280 5.893 3.037 20 1 18 148.2 0.0647 64 29 0.476 5.893 3.037 8.280 21 1 47 256.1 0.0484 56 27 0.504 8.245 11.811 2.629 22 1 47 256.1 0.0484 56 27 0.504 11.811 2.629 8.245 23 2 59 148.2 0.1000 70 21 0.508 5.893 8.280 3.037 24 1 25 148.2 0.0647 80 29 0.533 3.037 8.280 5.893 25 1 47 256.1 0.0484 74 27 0.579 8.245 2.629 11.811 26 1 25 191.6 0.1120 66 23 0.613 14.431 5.091 2.608 27 1 25 256.1 0.0484 84 27 0.617 11.811 8.245 2.629 28 1 47 191.6 0.1120 68 23 0.622 5.091 14.431 2.608 29 1 47 256.1 0.0484 92 27 0.646 2.629 11.811 8.245 30 1 47 256.1 0.0484 98 27 0.666 2.629 8.245 11.811 31 1 25 148.2 0.0647 128 29 0.674 5.893 3.037 8.280 32 2 31 148.2 0.1000 128 21 0.687 8.280 3.037 5.893 33 1 47 191.6 0.1120 86 23 0.699 2.608 14.431 5.091 34 1 47 191.6 0.1120 92 23 0.723 5.091 2.608 14.431 35 1 47 191.6 0.1120 104 23 0.769 2.608 5.091 14.431 36 2 31 148.2 0.1000 164 21 0.777 5.893 3.037 8.280 37 1 25 256.1 0.0484 156 27 0.841 11.811 2.629 8.245 38 1 25 256.1 0.0484 210 27 0.976 8.245 2.629 11.811 39 1 25 191.6 0.1120 174 23 0.995 2.608 14.431 5.091 40 1 25 191.6 0.1120 282 23 1.267 2.608 5.091 14.431 41 3 15 592.6 0.0323 792 7 1.311 6.127 22.870 5.169 54.910 42 6 26 148.2 0.0670 544 25 1.311 3.037 8.280 5.893 43 2 64 575.6 0.0937 216 12 1.317 5.879 11.747 8.335 44 1 60 592.7 0.0371 205 27 1.318 6.074 16.560 5.893 45 2 64 592.7 0.0660 256 14 1.359 6.074 16.560 5.893 46 1 60 575.6 0.0571 173 26 1.393 8.335 5.879 11.747 47 1 60 592.7 0.0453 195 27 1.393 5.893 6.074 16.560 48 1 61 592.7 0.0453 216 26 1.440 16.560 5.893 6.074 49 1 61 592.7 0.0453 216 26 1.440 6.074 16.560 5.893 50 1 61 592.7 0.0453 216 26 1.440 5.893 6.074 16.560 51 1 61 575.6 0.0571 192 28 1.521 8.335 5.879 11.747 52 1 61 575.6 0.0571 192 28 1.521 5.879 11.747 8.335 53 1 61 575.6 0.0571 192 28 1.521 11.747 8.335 5.879 54 6 12 622.3 0.0281 1402 6 1.580 10.150 25.051 2.587 71.100 55 1 60 575.6 0.0945 176 28 1.781 5.879 8.335 11.747 56 1 60 575.6 0.0936 179 29 1.820 5.879 11.747 8.335 57 6 12 592.6 0.0323 1254 10 1.934 6.127 22.870 5.169 54.910 [Pair 1/57] vol=146.1 ų, spg=5, dims= 9.753 2.918 5.213 79.930: 2 WP choices. WP #1: spg=5, count=1, dof=11, n_wps=5, wyckoff=[['2a'], ['4c'], ['2b'], ['4c', '4c']] ID 1-2: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.641, -5.725, 0.205, 0.139 ID 2-4: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.785, -5.961, 0.024, 0.096 51.920, 0.695, 3.332, -20.4, 13.0s [best-energy-ok] ID 3-5: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.783, -5.961, 0.024, 0.085 51.620, 0.699, 3.294, -20.3, 5.4s [best-energy-ok] ID 4-7: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.769, -5.647, 0.141, 0.096 51.942, 0.695, 3.335, -20.4, 3.8s ID 5-8: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.793, -5.803, 0.054, 0.079 51.707, 0.698, 3.305, -20.3, 6.0s ID 6-9: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.866, -5.857, 0.107, 0.082 13.320, 0.980, 0.219, -3.9, 6.1s ID 7-12: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.606, -4.977, 0.250, 0.035 ID 8-13: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.882, -6.134, 0.002, 0.093 5.168, 0.997, 0.033, -0.6, 4.1s [best-energy-ok] ID 9-15: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.868, -5.767, 0.096, 0.090 9.992, 0.989, 0.123, -2.5, 5.5s ID 10-16: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.866, -5.857, 0.105, 0.092 10.781, 0.987, 0.144, -2.9, 5.8s ID 11-19: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.764, -5.599, 0.116, 0.095 ID 12-20: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.782, -5.939, 0.029, 0.092 51.998, 0.694, 3.342, -20.4, 3.6s ID 13-22: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.791, -5.816, 0.036, 0.065 51.601, 0.699, 3.291, -20.2, 4.7s ID 14-24: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.641, -5.726, 0.203, 0.060 ID 15-25: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.882, -6.134, 0.000, 0.071 5.169, 0.997, 0.033, -0.6, 4.2s ID 16-26: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.746, -5.676, 0.184, 0.091 11.219, 0.986, 0.156, -3.0, 5.3s ID 17-27: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.745, -6.060, 0.028, 0.073 11.328, 0.985, 0.159, -3.1, 10.8s ID 18-29: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.747, -5.676, 0.184, 0.075 11.472, 0.985, 0.163, -3.1, 5.2s ID 19-30: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.810, -5.780, 0.152, 0.077 9.873, 0.989, 0.120, -2.5, 6.7s ID 20-31: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.848, -5.975, 0.038, 0.082 12.358, 0.983, 0.189, -3.5, 8.7s ID 21-32: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.869, -5.782, 0.085, 0.056 12.216, 0.983, 0.184, -3.4, 5.7s ID 22-33: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.762, -5.599, 0.117, 0.051 ID 23-34: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.791, -5.816, 0.035, 0.085 51.589, 0.699, 3.290, -20.2, 5.6s ID 24-36: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.641, -5.726, 0.202, 0.071 ID 25-37: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.785, -5.962, 0.025, 0.073 51.838, 0.696, 3.322, -20.4, 4.1s ID 26-38: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.792, -5.803, 0.053, 0.067 51.728, 0.698, 3.308, -20.3, 5.6s ID 27-39: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.782, -5.961, 0.022, 0.083 51.629, 0.699, 3.295, -20.3, 5.4s ID 28-42: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.866, -5.857, 0.106, 0.075 9.159, 0.991, 0.104, -2.2, 5.4s ID 29-44: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.867, -5.674, 0.089, 0.085 10.245, 0.988, 0.130, -2.6, 4.7s ID 30-45: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.746, -6.029, 0.017, 0.077 11.246, 0.986, 0.156, -3.1, 9.3s ID 31-47: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.882, -6.133, 0.000, 0.075 5.167, 0.997, 0.033, -0.6, 3.7s [best-energy-ok] ID 32-48: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.865, -5.674, 0.100, 0.045 10.159, 0.988, 0.128, -2.6, 5.0s ID 33-50: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.641, -5.726, 0.205, 0.078 ID 34-52: * 16 15 5 C2 4.36 2a 4c 2b 4c 4c , vol=146.1 ų 0.790, -5.815, 0.035, 0.083 51.585, 0.699, 3.289, -20.2, 5.2s Metrics: Wr=5.1673, R2=0.9970, Chi2=0.0330, score=-0.5781, accepted=True, E=-6.1335, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.1673, R2=0.9970, Chi2=0.0330 Best structure saved to 0518/cifs/Match_CoLi2MnO4_5.cif Accepted solution: spg=5, Wr=5.1673, R2=0.9970, Chi2=0.0330, score=-0.5781, E=-6.1335, dE=0.0000, Good fit found early: spg=5, R2=0.9970, Chi2=0.0330, dE_global=0.0000. Stopping search after pair 1/57 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 08.0s 2) Structure inference: 11m 14.1s Total: 27m 22.1s Best solution: spg=5, Wr=5.1673, R2=0.9970, Chi2=0.0330, score=-0.5781, E=-6.1335, dE=0.0000, Return best result in spg=5. Best inferred-SG score observed: -0.5781