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AlGe6Nd2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlGe6Nd2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9988
Chi20.0277
Rwp/Wr3.3575
Statusaccepted
Valid Structures94
Candidates14
Total Time2h 29m 10.5s
Search Details
Phase 1 SGs3
Phase 2 Pairs2
Refined Structures83
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
Refinement failed; continuing search without refined metrics. ID 14-71: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.819, -4.696, 0.029, 0.077 [refine-failed] ID 15-72: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.981, -4.944, 0.014, 0.079 7.650, 0.994, 0.144, -1.6, 24.3s Refinement failed; continuing search without refined metrics. ID 16-74: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.947, -4.893, 0.014, 0.091 [refine-failed] ID 17-77: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.954, -4.906, 0.011, 0.089 9.714, 0.990, 0.232, -2.4, 43.4s ID 18-82: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.957, -4.824, 0.021, 0.097 7.573, 0.994, 0.141, -1.6, 40.5s ID 19-85: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.865, -4.863, 0.019, 0.070 57.687, 0.648, 8.189, -23.7, 10.5s ID 20-94: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.973, -4.965, 0.006, 0.071 6.696, 0.995, 0.110, -1.2, 25.5s ID 21-100: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.960, -4.909, 0.006, 0.094 30.384, 0.902, 2.272, -11.3, 31.4s ID 22-103: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.992, -4.992, 0.006, 0.097 6.700, 0.995, 0.110, -1.2, 21.0s ID 23-104: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.090 3.358, 0.999, 0.028, 0.1, 14.8s [best-energy-ok] ID 24-113: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.952, -4.918, 0.012, 0.064 17.068, 0.969, 0.717, -5.5, 20.7s ID 25-118: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.961, -4.900, 0.008, 0.096 51.112, 0.723, 6.429, -20.6, 13.4s ID 26-121: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.985, -4.952, 0.014, 0.057 8.007, 0.993, 0.158, -1.7, 20.5s ID 27-127: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.854, -4.667, 0.049, 0.080 71.088, 0.465, 12.436, -30.2, 13.3s ID 28-141: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.984, -4.966, 0.011, 0.074 7.773, 0.994, 0.149, -1.6, 18.9s ID 29-142: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.092 3.358, 0.999, 0.028, 0.1, 14.8s ID 30-148: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.983, -4.966, 0.011, 0.059 7.735, 0.994, 0.147, -1.6, 14.6s ID 31-151: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.992, -4.992, 0.006, 0.075 6.700, 0.995, 0.110, -1.2, 19.8s ID 32-158: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.971, -4.964, 0.007, 0.072 7.646, 0.994, 0.144, -1.6, 17.7s ID 33-161: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.932, -4.889, 0.008, 0.069 59.800, 0.621, 8.800, -24.7, 11.1s ID 34-162: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.943, -4.874, 0.010, 0.060 24.866, 0.935, 1.522, -8.8, 29.6s ID 35-163: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.075 3.358, 0.999, 0.028, 0.1, 15.3s [best-energy-ok] ID 36-164: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.668, -4.843, 0.017, 0.085 ID 37-171: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.991, -4.990, 0.006, 0.082 9.271, 0.991, 0.212, -2.3, 21.2s Refinement failed; continuing search without refined metrics. ID 38-176: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.743, -4.784, 0.040, 0.092 [refine-failed] ID 39-178: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.094 3.358, 0.999, 0.028, 0.1, 22.6s ID 40-185: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.915, -4.866, 0.020, 0.079 11.391, 0.986, 0.319, -3.1, 30.1s ID 41-208: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.716, -4.646, 0.053, 0.068 83.454, 0.263, 17.139, -36.4, 14.3s ID 42-209: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.973, -4.961, 0.007, 0.095 25.102, 0.933, 1.551, -9.0, 53.8s ID 43-215: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.981, -4.944, 0.013, 0.088 7.650, 0.994, 0.144, -1.6, 17.0s ID 44-216: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.949, -4.873, 0.010, 0.090 50.049, 0.735, 6.164, -20.2, 19.9s ID 45-219: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.973, -4.921, 0.009, 0.085 9.730, 0.990, 0.233, -2.5, 18.1s ID 46-222: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.950, -4.922, 0.009, 0.080 51.576, 0.718, 6.546, -20.9, 26.5s ID 47-225: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.550, -4.827, 0.017, 0.077 ID 48-235: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.954, -4.918, 0.012, 0.076 21.986, 0.949, 1.190, -7.6, 26.9s ID 49-242: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.981, -4.917, 0.014, 0.087 10.002, 0.989, 0.246, -2.6, 22.4s ID 50-256: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.986, -4.954, 0.014, 0.042 8.008, 0.993, 0.158, -1.7, 26.4s ID 51-261: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.945, -4.879, 0.011, 0.081 51.290, 0.721, 6.474, -20.7, 20.8s ID 52-262: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.962, -4.914, 0.007, 0.067 14.253, 0.978, 0.500, -4.3, 41.0s ID 53-264: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.986, -4.949, 0.014, 0.092 7.650, 0.994, 0.144, -1.6, 16.6s ID 54-268: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.985, -4.951, 0.014, 0.095 8.012, 0.993, 0.158, -1.7, 18.8s ID 55-271: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.991, -4.993, 0.006, 0.067 6.700, 0.995, 0.110, -1.2, 19.4s ID 56-279: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.593, -4.819, 0.026, 0.082 ID 57-281: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.986, -4.965, 0.011, 0.046 7.026, 0.995, 0.121, -1.3, 19.5s ID 58-285: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.969, -4.914, 0.010, 0.079 25.294, 0.932, 1.574, -9.0, 56.7s ID 59-288: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.950, -4.899, 0.008, 0.054 52.570, 0.707, 6.801, -21.3, 20.4s ID 60-291: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.951, -4.899, 0.008, 0.080 52.574, 0.707, 6.802, -21.3, 19.8s ID 61-294: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.721, -4.695, 0.031, 0.100 84.312, 0.247, 17.493, -36.9, 8.7s ID 62-298: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.953, -4.883, 0.014, 0.075 9.729, 0.990, 0.233, -2.5, 18.3s ID 63-300: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.615, -4.820, 0.018, 0.087 ID 64-305: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.958, -4.937, 0.005, 0.093 51.732, 0.717, 6.586, -20.9, 27.8s ID 65-307: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.929, -4.848, 0.025, 0.429 58.783, 0.634, 8.503, -24.3, 15.0s ID 66-308: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.967, -4.938, 0.012, 0.067 13.969, 0.979, 0.480, -4.2, 23.1s ID 67-312: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.895, -4.781, 0.022, 0.077 62.086, 0.592, 9.486, -25.8, 13.6s ID 68-326: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.853, -4.863, 0.010, 0.098 69.366, 0.491, 11.840, -29.4, 14.2s ID 69-327: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.744, -4.825, 0.023, 0.075 83.086, 0.269, 16.988, -36.2, 10.2s ID 70-328: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.974, -4.963, 0.007, 0.096 10.110, 0.989, 0.252, -2.6, 53.4s ID 71-329: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.986, -4.964, 0.011, 0.059 8.289, 0.993, 0.169, -1.9, 16.6s ID 72-338: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.953, -4.907, 0.011, 0.042 12.059, 0.985, 0.358, -3.4, 40.4s Refinement failed; continuing search without refined metrics. ID 73-343: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.928, -4.874, 0.010, 0.078 [refine-failed] ID 74-350: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.969, -4.934, 0.012, 0.099 13.126, 0.982, 0.424, -3.9, 22.3s ID 75-351: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.805, -4.683, 0.043, 0.085 78.874, 0.341, 15.309, -34.1, 15.6s ID 76-361: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.926, -4.881, 0.017, 0.069 58.105, 0.643, 8.308, -23.9, 17.6s ID 77-365: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.979, -4.947, 0.011, 0.077 10.433, 0.988, 0.268, -2.7, 17.9s ID 78-370: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.850, -4.872, 0.026, 0.092 67.690, 0.515, 11.275, -28.6, 25.1s ID 79-371: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.946, -4.899, 0.011, 0.077 7.575, 0.994, 0.141, -1.6, 26.0s ID 80-378: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.981, -4.916, 0.015, 0.091 8.209, 0.993, 0.166, -1.8, 19.9s ID 81-379: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.985, -4.950, 0.015, 0.099 8.008, 0.993, 0.158, -1.7, 18.9s ID 82-385: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.848, -4.812, 0.027, 0.079 73.007, 0.436, 13.116, -31.2, 35.3s ID 83-392: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.059 3.359, 0.999, 0.028, 0.1, 15.4s ID 84-397: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.985, -4.951, 0.014, 0.080 8.000, 0.993, 0.158, -1.7, 20.1s ID 85-399: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.993, -5.013, 0.002, 0.080 3.358, 0.999, 0.028, 0.1, 15.1s ID 86-400: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.948, -4.934, 0.008, 0.098 18.386, 0.964, 0.832, -6.1, 49.2s ID 87-403: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.991, -4.993, 0.006, 0.055 6.700, 0.995, 0.110, -1.2, 18.7s ID 88-406: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.985, -4.964, 0.011, 0.083 10.873, 0.987, 0.291, -2.9, 19.4s ID 89-407: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.947, -4.920, 0.009, 0.077 52.699, 0.706, 6.834, -21.4, 26.0s ID 90-409: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.964, -4.936, 0.004, 0.097 27.226, 0.922, 1.824, -9.9, 27.5s ID 91-410: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.934, -4.868, 0.010, 0.081 52.177, 0.712, 6.699, -21.1, 19.2s ID 92-413: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.559, -4.836, 0.018, 0.069 ID 93-417: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.984, -4.944, 0.014, 0.085 7.630, 0.994, 0.143, -1.6, 18.2s ID 94-425: * 36 20 12 C2/m 6.43 4i 8j 4i 4i 4i 4i 8j , vol=775.9 ų 0.582, -4.840, 0.018, 0.087 Metrics: Wr=3.3575, R2=0.9988, Chi2=0.0277, score=0.1497, accepted=True, E=-5.0134, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3575, R2=0.9988, Chi2=0.0277 Best structure saved to 0518/cifs/Match_AlGe6Nd2_12.cif Accepted solution: spg=12, Wr=3.3575, R2=0.9988, Chi2=0.0277, score=0.1497, E=-5.0134, dE=0.0001, Good fit found early: spg=12, R2=0.9988, Chi2=0.0277, dE_global=0.0001. Stopping search after pair 1/2 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 20.8s 2) Structure inference: 2h 18m 49.6s Total: 2h 29m 10.5s Best solution: spg=12, Wr=3.3575, R2=0.9988, Chi2=0.0277, score=0.1497, E=-5.0134, dE=0.0001, Return best result in spg=12. Best inferred-SG score observed: 0.1497