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As4CoFe_10
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs4CoFe
Crystal Systemmonoclinic
Input SG10
Solved SG43
R20.9964
Chi20.0514
Rwp/Wr5.8799
Statusaccepted
Valid Structures598
Candidates799
Total Time5h 37m 45.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs425
Refined Structures223
Refine Failures38
Reached maximum structure limit and Stop further generation.
Log Preview
ID 517-3: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.583, -5.746, 0.047, 0.076 ID 518-5: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.582, -5.746, 0.048, 0.086 ID 519-6: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.584, -5.746, 0.047, 0.091 ID 520-7: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.316, -5.771, 0.028, 0.085 ID 521-8: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.317, -5.770, 0.026, 0.075 ID 522-9: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.584, -5.746, 0.048, 0.061 ID 523-10: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.583, -5.746, 0.047, 0.070 ID 524-11: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.316, -5.771, 0.026, 0.052 ID 525-12: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.316, -5.770, 0.026, 0.077 ID 526-13: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.456, -5.176, 0.135, 0.078 ID 527-15: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.585, -5.746, 0.045, 0.079 ID 528-16: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.585, -5.746, 0.047, 0.081 ID 529-17: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.759, -5.690, 0.042, 0.092 74.720, 0.415, 8.308, -30.9, 4.7s ID 530-18: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.749, -5.690, 0.041, 0.069 75.682, 0.400, 8.524, -31.4, 4.5s ID 531-19: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.432, -5.529, 0.031, 0.057 ID 532-21: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.421, -5.540, 0.021, 0.069 ID 533-22: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.421, -5.539, 0.021, 0.088 ID 534-23: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.760, -5.690, 0.042, 0.093 74.598, 0.417, 8.281, -30.9, 4.9s ID 535-24: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.751, -5.690, 0.038, 0.083 75.414, 0.404, 8.464, -31.3, 4.9s ID 536-25: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.420, -5.540, 0.020, 0.080 ID 537-26: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.419, -5.540, 0.021, 0.045 ID 538-27: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.756, -5.689, 0.043, 0.078 74.870, 0.412, 8.342, -31.0, 7.4s ID 539-28: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.603, -4.983, 0.078, 0.076 ID 540-29: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.593, -4.934, 0.117, 0.094 ID 541-30: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.753, -5.689, 0.043, 0.093 75.356, 0.405, 8.451, -31.2, 4.7s ID 542-31: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.430, -5.529, 0.032, 0.059 ID 543-32: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.430, -5.529, 0.032, 0.085 ID 544-33: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.455, -5.176, 0.135, 0.063 ID 545-34: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.455, -5.176, 0.135, 0.054 ID 546-35: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.585, -5.746, 0.044, 0.077 ID 547-36: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.583, -5.746, 0.047, 0.080 ID 548-37: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.586, -5.746, 0.044, 0.080 ID 549-38: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.584, -5.746, 0.047, 0.061 ID 550-39: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.316, -5.771, 0.028, 0.065 ID 551-40: * 12 11 18 P21212 7.47 4c 4c 2b 2a , vol=184.3 ų 0.318, -5.770, 0.027, 0.086 [Pair 41/425] vol=737.8 ų, spg=43, dims= 11.893 10.445 5.939: 1 WP choices. WP #1: spg=43, count=3, dof=8, n_wps=4, wyckoff=[['16b', '16b'], ['8a'], ['8a']] ID 552-2: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.665, -5.780, 0.051, 0.091 ID 553-3: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.783, -5.900, 0.012, 0.045 81.511, 0.304, 9.887, -34.1, 13.2s [best-energy-ok] ID 554-4: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.068 5.926, 0.996, 0.052, -0.9, 5.9s [best-energy-ok] ID 555-5: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.067 5.918, 0.996, 0.052, -0.9, 5.4s [best-energy-ok] ID 556-6: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.074 5.918, 0.996, 0.052, -0.9, 5.4s ID 557-8: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.787, -5.900, 0.013, 0.090 82.344, 0.289, 10.091, -34.5, 5.8s ID 558-11: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.900, 0.012, 0.061 81.352, 0.306, 9.849, -34.1, 5.9s ID 559-12: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.036 6.129, 0.996, 0.056, -1.0, 5.6s ID 560-13: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.099 5.994, 0.996, 0.053, -0.9, 4.6s ID 561-14: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.789, -5.899, 0.013, 0.071 81.508, 0.304, 9.887, -34.1, 6.8s ID 562-15: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.791, -5.900, 0.014, 0.078 82.117, 0.293, 10.035, -34.4, 6.5s ID 563-16: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.790, -5.899, 0.013, 0.100 81.882, 0.297, 9.978, -34.3, 7.0s ID 564-18: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.088 5.931, 0.996, 0.052, -0.9, 6.0s ID 565-19: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.978, -5.986, 0.006, 0.077 5.912, 0.996, 0.052, -0.9, 6.3s [best-energy-ok] ID 566-21: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.740, -5.776, 0.058, 0.072 77.393, 0.372, 8.914, -32.2, 21.9s ID 567-22: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.900, 0.013, 0.098 81.534, 0.303, 9.893, -34.1, 6.3s ID 568-23: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.095 5.969, 0.996, 0.053, -0.9, 5.5s ID 569-24: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.625, -5.795, 0.046, 0.075 ID 570-25: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.900, 0.013, 0.096 81.395, 0.306, 9.859, -34.1, 6.5s ID 571-26: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.082 5.929, 0.996, 0.052, -0.9, 5.4s ID 572-28: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.095 5.899, 0.996, 0.052, -0.9, 5.6s [best-energy-ok] ID 573-30: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.082 5.943, 0.996, 0.053, -0.9, 14.2s ID 574-31: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.900, 0.012, 0.074 81.400, 0.305, 9.860, -34.1, 4.5s ID 575-33: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.788, -5.900, 0.013, 0.081 81.643, 0.301, 9.919, -34.2, 8.1s ID 576-34: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.082 5.917, 0.996, 0.052, -0.9, 5.2s ID 577-35: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.005, 0.068 5.926, 0.996, 0.052, -0.9, 5.3s ID 578-36: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.093 5.941, 0.996, 0.053, -0.9, 5.8s ID 579-37: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.720, -5.654, 0.009, 0.088 84.707, 0.248, 10.678, -35.6, 36.1s ID 580-38: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.714, -5.777, 0.057, 0.059 79.472, 0.338, 9.399, -33.2, 37.4s ID 581-39: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.787, -5.899, 0.012, 0.092 81.644, 0.301, 9.920, -34.2, 17.9s ID 582-40: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.069 5.953, 0.996, 0.053, -0.9, 4.9s ID 583-42: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.096 5.899, 0.996, 0.052, -0.9, 5.7s ID 584-43: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.785, -5.900, 0.013, 0.088 81.494, 0.304, 9.883, -34.1, 4.5s ID 585-44: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.677, -5.789, 0.061, 0.095 ID 586-46: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.790, -5.900, 0.014, 0.094 81.246, 0.308, 9.823, -34.0, 5.3s ID 587-47: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.640, -5.784, 0.042, 0.048 ID 588-48: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.790, -5.899, 0.013, 0.090 82.147, 0.293, 10.042, -34.4, 12.7s ID 589-49: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.005, 0.062 5.892, 0.996, 0.052, -0.9, 6.3s [best-energy-ok] ID 590-50: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.053 5.918, 0.996, 0.052, -0.9, 5.8s ID 591-51: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.647, -5.782, 0.047, 0.093 ID 592-52: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.634, -5.794, 0.056, 0.056 ID 593-53: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.049 5.890, 0.996, 0.052, -0.9, 5.8s [best-energy-ok] ID 594-54: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.899, 0.012, 0.078 82.091, 0.294, 10.029, -34.4, 10.5s ID 595-56: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.083 5.922, 0.996, 0.052, -0.9, 6.1s ID 596-57: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.977, -5.986, 0.006, 0.085 5.880, 0.996, 0.051, -0.9, 5.8s [best-energy-ok] ID 597-60: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.786, -5.899, 0.013, 0.082 81.406, 0.305, 9.862, -34.1, 6.9s ID 598-62: * 48 11 43 Fdd2 7.46 16b 16b 8a 8a , vol=737.8 ų 0.845, -5.791, 0.047, 0.067 62.740, 0.587, 5.858, -25.4, 7.7s Metrics: Wr=5.8799, R2=0.9964, Chi2=0.0514, score=-0.8677, accepted=True, E=-5.9856, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=5.8799, R2=0.9964, Chi2=0.0514 Best structure saved to 0518/cifs/Match_As4CoFe_43.cif Accepted solution: spg=43, Wr=5.8799, R2=0.9964, Chi2=0.0514, score=-0.8677, E=-5.9856, dE=0.0008, Good fit found early: spg=43, R2=0.9964, Chi2=0.0514, dE_global=0.0008. Stopping search after pair 41/425 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 14.2s 2) Structure inference: 5h 22m 30.9s Total: 5h 37m 45.1s Best solution: spg=43, Wr=5.8799, R2=0.9964, Chi2=0.0514, score=-0.8677, E=-5.9856, dE=0.0008, Return best result in spg=43. Best inferred-SG score observed: -0.8677