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CuZr_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuZr
Crystal Systemmonoclinic
Input SG8
Solved SG8
R20.9986
Chi20.0318
Rwp/Wr3.5435
Statusaccepted
Valid Structures158
Candidates7
Total Time2h 55m 44.0s
Search Details
Phase 1 SGs42
Phase 2 Pairs2
Refined Structures108
Refine Failures46
Reached maximum structure limit and Stop further generation.
Log Preview
ID 79-27: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.984, -6.480, 0.007, 0.083 3.544, 0.999, 0.032, 0.1, 11.0s ID 80-31: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.097 3.544, 0.999, 0.032, 0.1, 12.6s [best-energy-ok] ID 81-32: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.931, -6.424, 0.001, 0.088 78.500, 0.336, 15.605, -34.0, 14.0s ID 82-35: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.970, -6.256, 0.001, 0.076 6.672, 0.995, 0.113, -1.2, 17.3s ID 83-38: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.900, -6.317, 0.002, 0.092 54.763, 0.677, 7.595, -22.4, 36.4s ID 84-39: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.480, 0.008, 0.059 3.544, 0.999, 0.032, 0.1, 11.2s ID 85-41: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.319, 0.001, 0.080 54.432, 0.681, 7.503, -22.3, 24.1s ID 86-42: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.927, -6.424, 0.002, 0.063 79.293, 0.322, 15.922, -34.4, 9.8s ID 87-47: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.929, -6.424, 0.001, 0.068 79.004, 0.327, 15.807, -34.3, 10.7s ID 88-48: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.008, 0.098 3.543, 0.999, 0.032, 0.1, 11.4s [best-energy-ok] ID 89-49: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.072 3.544, 0.999, 0.032, 0.1, 11.4s ID 90-50: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.318, 0.002, 0.075 54.626, 0.678, 7.557, -22.3, 33.0s ID 91-55: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.901, -6.317, 0.002, 0.086 56.283, 0.659, 8.022, -23.1, 22.5s ID 92-56: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.957, -6.182, 0.010, 0.075 77.701, 0.349, 15.289, -33.6, 37.7s ID 93-59: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.966, -6.258, 0.001, 0.092 52.896, 0.698, 7.086, -21.5, 9.9s ID 94-61: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.008, 0.093 3.544, 0.999, 0.032, 0.1, 11.2s ID 95-64: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.008, 0.096 3.562, 0.999, 0.032, 0.1, 11.5s ID 96-65: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.966, -6.257, 0.002, 0.074 51.799, 0.711, 6.795, -21.0, 9.9s ID 97-69: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.956, -6.181, 0.011, 0.088 77.851, 0.347, 15.348, -33.7, 48.3s ID 98-74: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.074 3.544, 0.999, 0.032, 0.1, 11.0s ID 99-75: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.008, 0.090 3.562, 0.999, 0.032, 0.1, 11.4s ID 100-78: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.480, 0.008, 0.075 3.543, 0.999, 0.032, 0.1, 11.3s [best-energy-ok] ID 101-84: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.967, -6.257, 0.002, 0.083 52.317, 0.705, 6.932, -21.3, 10.5s ID 102-85: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.971, -6.257, 0.001, 0.088 6.926, 0.995, 0.121, -1.3, 17.5s ID 103-90: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.900, -6.318, 0.002, 0.079 54.550, 0.679, 7.536, -22.3, 31.5s ID 104-93: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.955, -6.192, 0.008, 0.090 63.041, 0.572, 10.064, -26.4, 32.1s ID 105-94: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.957, -6.186, 0.008, 0.078 75.958, 0.378, 14.611, -32.7, 26.4s ID 106-95: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.257, 0.001, 0.071 6.711, 0.995, 0.114, -1.2, 17.2s ID 107-99: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.257, 0.001, 0.076 6.819, 0.995, 0.118, -1.3, 17.5s Refinement failed; continuing search without refined metrics. ID 108-102: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.893, -6.384, 0.014, 0.090 [refine-failed] ID 109-105: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.318, 0.002, 0.079 54.721, 0.677, 7.583, -22.4, 38.8s ID 110-109: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.257, 0.001, 0.087 7.268, 0.994, 0.134, -1.4, 16.9s ID 111-117: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.480, 0.008, 0.099 3.562, 0.999, 0.032, 0.1, 11.0s ID 112-118: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.256, 0.001, 0.083 50.065, 0.730, 6.348, -20.2, 11.5s ID 113-119: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.901, -6.317, 0.002, 0.064 54.402, 0.681, 7.495, -22.2, 30.1s ID 114-122: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.064 3.562, 0.999, 0.032, 0.1, 12.3s ID 115-124: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.952, -6.255, 0.005, 0.071 10.012, 0.989, 0.254, -2.6, 18.6s ID 116-125: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.007, 0.099 3.562, 0.999, 0.032, 0.1, 11.0s ID 117-130: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.959, -6.186, 0.008, 0.097 75.385, 0.387, 14.392, -32.5, 30.0s ID 118-132: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.007, 0.096 3.544, 0.999, 0.032, 0.1, 11.3s ID 119-135: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.257, 0.001, 0.069 54.356, 0.682, 7.482, -22.2, 8.9s Refinement failed; continuing search without refined metrics. ID 120-140: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.911, -6.213, 0.003, 0.071 [refine-failed] ID 121-144: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.957, -6.182, 0.011, 0.094 77.167, 0.358, 15.080, -33.3, 45.5s ID 122-147: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.928, -6.424, 0.002, 0.059 78.669, 0.333, 15.673, -34.1, 13.3s ID 123-150: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.074 3.562, 0.999, 0.032, 0.1, 11.6s ID 124-160: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.903, -6.318, 0.001, 0.077 54.347, 0.682, 7.480, -22.2, 31.4s ID 125-164: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.981, -6.476, 0.005, 0.085 3.544, 0.999, 0.032, 0.1, 12.6s ID 126-165: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.319, 0.001, 0.096 54.342, 0.682, 7.478, -22.2, 31.9s ID 127-168: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.967, -6.257, 0.001, 0.067 51.813, 0.711, 6.799, -21.0, 11.6s ID 128-170: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.318, 0.002, 0.091 54.405, 0.681, 7.496, -22.2, 39.5s ID 129-171: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.899, -6.319, 0.002, 0.087 54.915, 0.675, 7.637, -22.5, 37.0s ID 130-172: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.932, -6.424, 0.001, 0.098 78.490, 0.336, 15.602, -34.0, 14.5s ID 131-175: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.900, -6.319, 0.001, 0.083 54.672, 0.678, 7.570, -22.4, 31.7s ID 132-177: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.903, -6.319, 0.001, 0.094 54.304, 0.682, 7.468, -22.2, 31.7s ID 133-179: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.927, -6.424, 0.002, 0.062 79.362, 0.321, 15.950, -34.5, 8.9s ID 134-180: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.078 3.562, 0.999, 0.032, 0.1, 11.2s ID 135-184: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.318, 0.001, 0.071 54.534, 0.679, 7.531, -22.3, 23.4s ID 136-187: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.925, -6.424, 0.002, 0.074 79.183, 0.324, 15.878, -34.4, 10.1s Refinement failed; continuing search without refined metrics. ID 137-190: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.921, -6.217, 0.003, 0.084 [refine-failed] ID 138-191: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.926, -6.424, 0.002, 0.071 79.161, 0.325, 15.869, -34.4, 20.6s Refinement failed; continuing search without refined metrics. ID 139-193: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.934, -6.184, 0.017, 0.097 [refine-failed] ID 140-194: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.319, 0.001, 0.081 54.234, 0.683, 7.449, -22.2, 31.5s ID 141-198: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.965, -6.258, 0.002, 0.074 51.673, 0.712, 6.762, -21.0, 11.1s ID 142-200: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.965, -6.257, 0.002, 0.088 53.088, 0.696, 7.137, -21.6, 9.5s ID 143-204: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.925, -6.424, 0.002, 0.091 79.887, 0.312, 16.162, -34.7, 7.9s ID 144-206: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.965, -6.257, 0.002, 0.086 52.384, 0.704, 6.949, -21.3, 9.8s ID 145-210: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.901, -6.317, 0.002, 0.095 54.482, 0.680, 7.517, -22.3, 37.9s ID 146-212: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.480, 0.008, 0.095 3.562, 0.999, 0.032, 0.1, 11.3s ID 147-213: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.970, -6.257, 0.001, 0.053 7.072, 0.995, 0.127, -1.4, 16.9s ID 148-214: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.900, -6.317, 0.002, 0.090 54.796, 0.676, 7.604, -22.4, 37.6s ID 149-217: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.902, -6.318, 0.002, 0.083 54.382, 0.681, 7.490, -22.2, 37.7s ID 150-218: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.985, -6.481, 0.008, 0.060 3.544, 0.999, 0.032, 0.1, 11.8s ID 151-223: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.969, -6.258, 0.001, 0.088 7.210, 0.994, 0.132, -1.4, 16.1s ID 152-224: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.983, -6.480, 0.007, 0.091 3.544, 0.999, 0.032, 0.1, 12.1s Refinement failed; continuing search without refined metrics. ID 153-230: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.911, -6.210, 0.004, 0.069 [refine-failed] ID 154-233: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.481, 0.007, 0.091 3.563, 0.999, 0.032, 0.1, 19.4s ID 155-234: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.903, -6.318, 0.001, 0.075 54.184, 0.684, 7.435, -22.1, 27.9s ID 156-238: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.964, -6.257, 0.002, 0.085 53.281, 0.694, 7.189, -21.7, 9.4s ID 157-239: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.959, -6.187, 0.007, 0.094 73.389, 0.419, 13.640, -31.5, 25.2s ID 158-240: * 16 18 8 Cm 7.22 4b 2a 2a 4b 2a 2a , vol=284.6 ų 0.986, -6.480, 0.007, 0.075 3.562, 0.999, 0.032, 0.1, 11.8s Metrics: Wr=3.5435, R2=0.9986, Chi2=0.0318, score=0.0742, accepted=True, E=-6.4801, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.5435, R2=0.9986, Chi2=0.0318 Best structure saved to 0518/cifs/Match_CuZr_8.cif Accepted solution: spg=8, Wr=3.5435, R2=0.9986, Chi2=0.0318, score=0.0742, E=-6.4801, dE=0.0007, Good fit found early: spg=8, R2=0.9986, Chi2=0.0318, dE_global=0.0007. Stopping search after pair 2/2 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 18.0s 2) Structure inference: 2h 37m 26.0s Total: 2h 55m 44.0s Best solution: spg=8, Wr=3.5435, R2=0.9986, Chi2=0.0318, score=0.0742, E=-6.4801, dE=0.0007, Return best result in spg=8. Best inferred-SG score observed: 0.0742