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As2Cu5_72
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2Cu5
Crystal Systemorthorhombic
Input SG72
Solved SG72
R20.999
Chi20.0253
Rwp/Wr3.138
Statusaccepted
Valid Structures54
Candidates41
Total Time23m 58.4s
Search Details
Phase 1 SGs57
Phase 2 Pairs20
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1 1 72 386.4 0.0002 40 13 0.032 11.563 6.004 5.567 2 1 72 386.4 0.0002 45 13 0.034 6.004 11.563 5.567 3 1 46 386.4 0.0002 71 13 0.043 11.563 6.004 5.567 4 1 46 386.4 0.0002 71 13 0.043 6.004 11.563 5.567 5 1 46 386.4 0.0002 72 13 0.043 5.567 11.563 6.004 6 1 60 386.4 0.0002 72 13 0.043 11.563 6.004 5.567 7 1 46 386.4 0.0002 77 13 0.045 5.567 6.004 11.563 8 1 60 386.4 0.0002 77 13 0.045 6.004 11.563 5.567 9 2 12 386.4 0.0002 238 6 0.055 13.027 5.567 6.003 62.570 10 1 55 386.4 0.0002 119 13 0.056 11.563 6.004 5.567 11 1 55 386.4 0.0002 119 13 0.056 6.004 11.563 5.567 12 1 19 386.4 0.0002 154 13 0.063 5.567 11.563 6.004 13 4 62 386.4 0.0002 297 13 0.088 5.567 11.563 6.004 14 4 62 386.4 0.0002 372 13 0.098 5.567 6.004 11.563 15 4 62 386.4 0.0002 387 13 0.100 11.563 5.567 6.004 16 4 62 386.4 0.0002 387 13 0.100 6.004 5.567 11.563 17 4 15 386.1 0.0021 249 6 0.149 12.820 6.004 5.567 64.310 18 2 12 386.1 0.0016 216 9 0.151 12.820 6.004 5.567 64.310 19 2 12 386.2 0.0043 178 7 0.180 8.178 11.553 5.567 47.240 20 4 15 386.2 0.0043 293 4 0.183 8.178 11.553 5.567 47.240 [Pair 1/20] vol=386.4 ų, spg=72, dims= 11.563 6.004 5.567: 1 WP choices. WP #1: spg=72, count=1, dof=5, n_wps=4, wyckoff=[['8j'], ['8j', '8g', '4a']] ID 1-3: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.516, -3.782, 0.144, 0.089 ID 2-4: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.701, -3.786, 0.144, 0.070 82.138, 0.301, 17.331, -35.9, 19.7s [best-energy-ok] ID 3-5: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.706, -3.787, 0.144, 0.084 82.208, 0.300, 17.361, -35.9, 9.4s ID 4-6: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.512, -3.676, 0.145, 0.086 ID 5-7: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.783, -3.596, 0.168, 0.100 73.864, 0.435, 14.015, -31.7, 7.8s ID 6-8: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.501, -3.783, 0.146, 0.078 ID 7-9: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.701, -3.786, 0.145, 0.043 82.231, 0.300, 17.371, -35.9, 6.1s ID 8-11: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.500, -3.680, 0.147, 0.093 ID 9-14: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.706, -3.786, 0.144, 0.084 82.397, 0.297, 17.441, -36.0, 8.5s ID 10-15: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.503, -3.681, 0.148, 0.081 ID 11-17: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.710, -3.708, 0.146, 0.099 79.594, 0.344, 16.274, -34.6, 8.2s [best-energy-ok] ID 12-18: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.499, -3.680, 0.146, 0.052 ID 13-19: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.501, -3.681, 0.147, 0.087 ID 14-20: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.703, -3.786, 0.144, 0.063 82.058, 0.303, 17.297, -35.8, 5.6s ID 15-22: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.498, -3.782, 0.145, 0.079 ID 16-26: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.538, -3.673, 0.145, 0.093 ID 17-27: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.696, -3.785, 0.146, 0.161 ID 18-29: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.501, -3.783, 0.146, 0.078 ID 19-30: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.730, -3.782, 0.142, 0.271 80.731, 0.325, 16.742, -35.2, 9.3s ID 20-31: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.712, -3.785, 0.144, 0.091 82.219, 0.300, 17.366, -35.9, 10.5s ID 21-32: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.693, -3.786, 0.145, 0.079 ID 22-33: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.542, -3.777, 0.144, 0.302 ID 23-36: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.696, -3.786, 0.146, 0.071 ID 24-37: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.703, -3.787, 0.144, 0.095 82.161, 0.301, 17.341, -35.9, 5.3s ID 25-38: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.499, -3.783, 0.145, 0.073 ID 26-40: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.699, -3.787, 0.145, 0.066 Metrics: Wr=79.5942, R2=0.3440, Chi2=16.2743, score=-34.5765, accepted=False, E=-3.7082, dE=0.0784 Final refinement results: Wr=79.5942, R2=0.3440, Chi2=16.2743 Best structure saved to 0510/cifs/Match_As2Cu5_72.cif [Pair 2/20] vol=386.4 ų, spg=72, dims= 6.004 11.563 5.567: 1 WP choices. WP #1: spg=72, count=1, dof=5, n_wps=4, wyckoff=[['8j'], ['8j', '8g', '4a']] ID 27-3: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.201, 0.000, 0.079 3.139, 0.999, 0.025, 0.2, 2.3s [best-energy-ok] ID 28-4: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.991, -4.199, 0.000, 0.080 3.138, 0.999, 0.025, 0.2, 2.2s [best-energy-ok] ID 29-5: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.000, 0.089 3.138, 0.999, 0.025, 0.2, 2.3s [best-energy-ok] ID 30-6: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.965, -4.148, 0.013, 0.398 4.278, 0.998, 0.047, -0.2, 2.7s ID 31-9: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.645, -4.080, 0.042, 0.071 ID 32-10: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.991, -4.200, 0.000, 0.107 3.138, 0.999, 0.025, 0.2, 2.2s ID 33-11: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.849, -4.051, 0.064, 0.064 77.474, 0.379, 15.419, -33.5, 27.4s ID 34-13: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.485, -0.906, 0.020, 0.351 ID 35-14: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.201, 0.000, 0.126 3.138, 0.999, 0.025, 0.2, 2.3s ID 36-15: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.001, 0.086 3.139, 0.999, 0.025, 0.2, 2.2s ID 37-16: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.469, -3.463, 0.196, 0.043 ID 38-18: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.001, 0.093 3.139, 0.999, 0.025, 0.2, 1.9s ID 39-20: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.847, -4.050, 0.065, 0.095 77.884, 0.372, 15.582, -33.7, 23.5s ID 40-22: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.851, -4.050, 0.064, 0.098 76.931, 0.387, 15.204, -33.2, 23.8s ID 41-27: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.001, 0.087 3.138, 0.999, 0.025, 0.2, 2.1s ID 42-28: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.638, -4.079, 0.042, 0.068 ID 43-29: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.000, 0.097 3.139, 0.999, 0.025, 0.2, 2.3s ID 44-30: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.202, 0.001, 0.049 3.139, 0.999, 0.025, 0.2, 2.2s ID 45-31: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.847, -4.050, 0.065, 0.095 77.884, 0.372, 15.582, -33.7, 24.8s ID 46-32: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.941, -4.072, 0.052, 0.311 13.763, 0.980, 0.487, -4.1, 17.7s ID 47-33: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.644, -4.080, 0.042, 0.074 ID 48-35: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.648, -4.079, 0.042, 0.076 ID 49-36: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.200, 0.000, 0.077 3.139, 0.999, 0.025, 0.2, 2.3s ID 50-37: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.991, -4.200, 0.000, 0.096 3.139, 0.999, 0.025, 0.2, 2.3s ID 51-38: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.302, 1.531, 0.123, 0.096 ID 52-40: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.990, -4.201, 0.000, 0.096 3.138, 0.999, 0.025, 0.2, 2.4s ID 53-42: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.739, -4.083, 0.043, 0.093 90.954, 0.143, 21.251, -40.4, 12.3s ID 54-44: * 28 8 72 Ibam 8.04 8j 8j 8g 4a , vol=386.4 ų 0.631, -4.079, 0.041, 0.074 Metrics: Wr=3.1380, R2=0.9990, Chi2=0.0253, score=0.2382, accepted=True, E=-4.2019, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.1380, R2=0.9990, Chi2=0.0253 Best structure saved to 0510/cifs/Match_As2Cu5_72.cif Accepted solution: spg=72, Wr=3.1380, R2=0.9990, Chi2=0.0253, score=0.2382, E=-4.2019, dE=0.0000, Good fit found early: spg=72, R2=0.9990, Chi2=0.0253, dE_global=0.0000. Stopping search after pair 2/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 09.1s 2) Structure inference: 14m 49.3s Total: 23m 58.4s Best solution: spg=72, Wr=3.1380, R2=0.9990, Chi2=0.0253, score=0.2382, E=-4.2019, dE=0.0000, Return best result in spg=72. Best inferred-SG score observed: 0.2382