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Cl3Yb_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl3Yb
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.999
Chi20.0415
Rwp/Wr3.0846
Statusaccepted
Valid Structures268
Candidates69
Total Time3h 12m 09.0s
Search Details
Phase 1 SGs5
Phase 2 Pairs18
Refined Structures157
Refine Failures66
Reached maximum structure limit and Stop further generation.
Log Preview
ID 207-46: * 16 10 12 C2/m 4.10 4i 4i 4g 4h , vol=452.9 ų 0.902, -3.234, 0.008, 0.088 67.078, 0.509, 19.620, -30.0, 5.4s ID 208-47: * 16 10 12 C2/m 4.10 4i 4i 4g 4h , vol=452.9 ų 0.911, -3.222, 0.010, 0.084 65.313, 0.535, 18.600, -29.0, 3.9s ID 209-48: * 16 10 12 C2/m 4.10 4i 4i 4g 4h , vol=452.9 ų 0.898, -3.221, 0.001, 0.056 62.962, 0.568, 17.285, -27.8, 11.3s ID 210-49: * 16 10 12 C2/m 4.10 4i 4i 4g 4h , vol=452.9 ų 0.900, -3.221, 0.001, 0.076 62.690, 0.572, 17.136, -27.6, 27.7s ID 211-50: * 16 10 12 C2/m 4.10 4i 4i 4g 4h , vol=452.9 ų 0.924, -3.217, 0.003, 0.054 59.848, 0.609, 15.618, -26.1, 4.6s Metrics: Wr=56.3612, R2=0.6537, Chi2=13.8512, score=-24.3342, accepted=False, E=-3.2268, dE=0.0899 Final refinement results: Wr=56.3612, R2=0.6537, Chi2=13.8512 Best structure saved to 0518/cifs/Match_Cl3Yb_12.cif WP #3: spg=12, count=2, dof=6, n_wps=4, wyckoff=[['4i', '4h', '4g'], ['4i']] Refinement failed; continuing search without refined metrics. ID 212-2: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.766, -3.208, 0.017, 0.053 [refine-failed] Refinement failed; continuing search without refined metrics. ID 213-5: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.732, -3.185, 0.010, 0.092 [refine-failed] Refinement failed; continuing search without refined metrics. ID 214-6: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.765, -3.208, 0.017, 0.037 [refine-failed] ID 215-8: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.764, -3.208, 0.017, 0.089 79.699, 0.307, 27.697, -37.0, 55.5s Refinement failed; continuing search without refined metrics. ID 216-11: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.762, -3.208, 0.018, 0.072 [refine-failed] Refinement failed; continuing search without refined metrics. ID 217-12: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.761, -3.206, 0.017, 0.097 [refine-failed] Refinement failed; continuing search without refined metrics. ID 218-13: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.736, -3.198, 0.008, 0.065 [refine-failed] ID 219-15: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.762, -3.207, 0.018, 0.068 79.654, 0.308, 27.665, -36.9, 56.5s ID 220-19: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.766, -3.217, 0.017, 0.094 78.808, 0.323, 27.081, -36.5, 54.5s [best-energy-ok] ID 221-21: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.762, -3.208, 0.018, 0.079 79.689, 0.308, 27.690, -37.0, 46.1s Refinement failed; continuing search without refined metrics. ID 222-22: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.766, -3.207, 0.016, 0.072 [refine-failed] ID 223-24: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.761, -3.208, 0.019, 0.089 79.770, 0.306, 27.746, -37.0, 55.5s Refinement failed; continuing search without refined metrics. ID 224-25: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.765, -3.208, 0.017, 0.064 [refine-failed] Refinement failed; continuing search without refined metrics. ID 225-26: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.770, -3.218, 0.015, 0.062 [refine-failed] ID 226-28: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.764, -3.207, 0.017, 0.098 79.626, 0.309, 27.646, -36.9, 55.2s ID 227-29: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.682, -2.927, 0.018, 0.073 ID 228-31: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.699, -3.126, 0.010, 0.327 ID 229-33: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.768, -3.218, 0.017, 0.077 78.024, 0.336, 26.545, -36.0, 59.6s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 230-38: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.763, -3.207, 0.017, 0.084 [refine-failed] Refinement failed; continuing search without refined metrics. ID 231-39: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.765, -3.208, 0.017, 0.041 [refine-failed] ID 232-42: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.690, -3.098, 0.012, 0.087 Refinement failed; continuing search without refined metrics. ID 233-44: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.765, -3.208, 0.016, 0.107 [refine-failed] ID 234-45: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.702, -3.122, 0.009, 0.318 84.659, 0.219, 31.252, -39.8, 48.4s Refinement failed; continuing search without refined metrics. ID 235-47: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.748, -3.204, 0.018, 0.356 [refine-failed] Refinement failed; continuing search without refined metrics. ID 236-48: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.729, -3.196, 0.008, 0.073 [refine-failed] Refinement failed; continuing search without refined metrics. ID 237-49: * 16 10 12 C2/m 4.10 4i 4h 4g 4i , vol=452.9 ų 0.769, -3.217, 0.016, 0.078 [refine-failed] Metrics: Wr=78.0242, R2=0.3362, Chi2=26.5451, score=-36.0143, accepted=False, E=-3.2176, dE=0.0990 WP #4: spg=12, count=3, dof=6, n_wps=3, wyckoff=[['8j', '4i'], ['4h']] ID 238-1: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.988, -3.400, 0.005, 0.089 3.085, 0.999, 0.042, 0.3, 16.4s [best-energy-ok] ID 239-2: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.005, 0.096 3.085, 0.999, 0.041, 0.3, 7.1s [best-energy-ok] ID 240-5: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.988, -3.401, 0.006, 0.069 3.085, 0.999, 0.041, 0.3, 7.9s [best-energy-ok] ID 241-6: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.005, 0.087 3.085, 0.999, 0.041, 0.3, 7.9s ID 242-7: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.946, -3.259, 0.001, 0.494 55.820, 0.660, 13.586, -24.1, 4.3s ID 243-9: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.926, -3.144, 0.009, 0.191 75.452, 0.379, 24.824, -34.6, 4.2s ID 244-10: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.987, -3.400, 0.005, 0.099 3.085, 0.999, 0.042, 0.3, 7.3s ID 245-12: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.979, -3.408, 0.004, 0.090 71.409, 0.444, 22.235, -32.3, 4.5s ID 246-13: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.004, 0.088 3.085, 0.999, 0.041, 0.3, 7.3s ID 247-15: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.939, -3.264, 0.004, 0.096 61.292, 0.590, 16.381, -26.9, 3.7s ID 248-16: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.968, -3.391, 0.003, 0.256 73.077, 0.418, 23.286, -33.3, 4.9s ID 249-18: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.939, -3.262, 0.002, 0.075 58.904, 0.622, 15.129, -25.7, 5.2s ID 250-19: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.990, -3.400, 0.006, 0.093 3.085, 0.999, 0.041, 0.3, 7.2s ID 251-20: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.990, -3.401, 0.007, 0.086 3.085, 0.999, 0.041, 0.3, 7.0s [best-energy-ok] ID 252-22: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.894, -3.210, 0.049, 0.096 66.049, 0.524, 19.022, -29.4, 5.5s ID 253-23: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.979, -3.409, 0.003, 0.061 71.211, 0.447, 22.111, -32.2, 4.1s ID 254-24: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.920, -3.270, 0.010, 0.077 56.934, 0.647, 14.134, -24.6, 4.4s ID 255-25: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.946, -3.230, 0.010, 0.223 52.938, 0.694, 12.220, -22.6, 6.8s ID 256-27: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.005, 0.063 3.085, 0.999, 0.042, 0.3, 7.3s ID 257-28: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.004, 0.064 3.085, 0.999, 0.042, 0.3, 6.8s ID 258-30: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.005, 0.077 3.085, 0.999, 0.041, 0.3, 7.1s ID 259-34: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.887, -3.238, 0.006, 0.088 65.466, 0.533, 18.688, -29.1, 20.3s ID 260-36: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.988, -3.401, 0.005, 0.087 3.085, 0.999, 0.041, 0.3, 7.2s ID 261-40: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.401, 0.007, 0.087 3.085, 0.999, 0.041, 0.3, 6.6s ID 262-41: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.980, -3.409, 0.005, 0.066 70.657, 0.456, 21.769, -31.9, 3.6s ID 263-42: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.979, -3.408, 0.003, 0.092 70.113, 0.464, 21.435, -31.6, 3.5s Refinement failed; continuing search without refined metrics. ID 264-44: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.907, -3.261, 0.005, 0.245 [refine-failed] ID 265-47: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.989, -3.402, 0.005, 0.078 3.085, 0.999, 0.041, 0.3, 15.3s ID 266-48: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.979, -3.408, 0.004, 0.094 71.603, 0.441, 22.355, -32.5, 4.1s ID 267-49: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.894, -3.197, 0.003, 0.095 65.677, 0.530, 18.808, -29.2, 3.9s ID 268-50: * 16 10 12 C2/m 4.10 8j 4i 4h , vol=452.9 ų 0.980, -3.408, 0.004, 0.084 70.280, 0.461, 21.537, -31.7, 3.7s Metrics: Wr=3.0846, R2=0.9990, Chi2=0.0415, score=0.2563, accepted=True, E=-3.4008, dE=0.0081 Early stop: excellent solution found. Final refinement results: Wr=3.0846, R2=0.9990, Chi2=0.0415 Best structure saved to 0518/cifs/Match_Cl3Yb_12.cif Accepted solution: spg=12, Wr=3.0846, R2=0.9990, Chi2=0.0415, score=0.2563, E=-3.4008, dE=0.0081, Good fit found early: spg=12, R2=0.9990, Chi2=0.0415, dE_global=0.0081. Stopping search after pair 3/18 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 59.8s 2) Structure inference: 3h 3m 09.1s Total: 3h 12m 09.0s Best solution: spg=12, Wr=3.0846, R2=0.9990, Chi2=0.0415, score=0.2563, E=-3.4008, dE=0.0081, Return best result in spg=12. Best inferred-SG score observed: 0.2563