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Ba2NaO6U_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa2NaO6U
Crystal Systemorthorhombic
Input SG58
Solved SG59
R20.9986
Chi20.0165
Rwp/Wr3.7068
Statusaccepted
Valid Structures32
Candidates135
Total Time13m 53.4s
Search Details
Phase 1 SGs48
Phase 2 Pairs58
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
13 3 47 331.2 0.0003 132 5 0.024 8.717 6.217 6.113 14 5 71 331.2 0.0003 136 5 0.025 6.217 6.113 8.717 15 5 71 331.2 0.0003 138 5 0.025 6.217 8.717 6.113 16 1 25 331.2 0.0003 144 5 0.026 6.217 6.113 8.717 17 3 47 331.2 0.0003 150 5 0.026 6.217 8.717 6.113 18 3 47 331.2 0.0003 158 5 0.027 6.217 6.113 8.717 19 2 34 331.2 0.0003 176 5 0.028 6.217 8.717 6.113 20 2 34 331.2 0.0003 176 5 0.028 8.717 6.217 6.113 21 2 34 331.2 0.0003 188 5 0.029 6.217 6.113 8.717 22 4 44 331.2 0.0003 240 5 0.033 8.717 6.217 6.113 23 4 44 331.2 0.0003 250 5 0.034 6.217 8.717 6.113 24 4 44 331.2 0.0003 290 5 0.036 6.217 6.113 8.717 25 1 51 331.2 0.0003 58 30 0.038 6.217 6.113 8.717 26 2 26 331.2 0.0003 240 30 0.077 6.217 8.717 6.113 27 1 63 1325.4 0.0005 252 20 0.166 12.434 17.440 6.113 28 2 64 1325.4 0.0005 382 16 0.184 12.434 17.440 6.113 29 4 65 1325.4 0.0004 808 26 0.315 12.225 12.434 8.720 30 4 65 1325.4 0.0004 932 24 0.319 17.440 12.434 6.113 31 4 65 1325.4 0.0004 962 24 0.324 12.434 17.440 6.113 32 1 47 750.8 0.0101 165 25 0.370 3.108 15.186 15.905 33 1 47 750.8 0.0101 165 25 0.370 15.186 3.108 15.905 34 1 47 750.8 0.0101 165 25 0.370 15.186 15.905 3.108 35 1 58 616.9 0.0189 222 21 0.460 5.300 30.468 3.820 36 1 58 616.9 0.0189 222 21 0.460 30.468 5.300 3.820 37 1 47 753.9 0.0185 170 25 0.479 3.113 16.130 15.016 38 1 47 753.9 0.0185 170 25 0.479 16.130 3.113 15.016 39 1 47 753.9 0.0185 170 25 0.479 16.130 15.016 3.113 40 1 47 616.9 0.0177 190 30 0.491 5.300 30.468 3.820 41 1 47 616.9 0.0177 190 30 0.491 5.300 3.820 30.468 42 1 47 616.9 0.0177 190 30 0.491 30.468 5.300 3.820 43 1 47 616.9 0.0177 190 30 0.491 30.468 3.820 5.300 44 1 47 616.9 0.0177 190 30 0.491 3.820 5.300 30.468 45 1 47 616.9 0.0177 190 30 0.491 3.820 30.468 5.300 46 2 59 750.8 0.0121 420 21 0.585 15.905 3.108 15.186 47 2 59 750.8 0.0121 444 21 0.601 3.108 15.905 15.186 48 2 59 616.9 0.0187 360 23 0.609 30.468 3.820 5.300 49 2 59 616.9 0.0187 414 23 0.653 3.820 30.468 5.300 50 2 59 616.9 0.0179 610 26 0.826 5.300 3.820 30.468 51 2 59 616.9 0.0179 614 26 0.829 3.820 5.300 30.468 52 4 65 1451.0 0.0118 938 22 1.228 16.106 13.842 6.509 53 6 62 616.9 0.0195 1643 20 1.237 30.468 3.820 5.300 54 4 65 1451.0 0.0118 956 22 1.239 13.842 16.106 6.509 55 4 65 1448.1 0.0372 790 23 1.821 12.327 11.735 10.011 56 4 65 1448.1 0.0372 796 23 1.828 11.735 12.327 10.011 57 4 65 1343.3 0.0585 710 21 1.907 15.734 5.632 15.158 58 4 65 1343.3 0.0585 770 21 1.986 5.632 15.734 15.158 [Pair 1/58] vol=331.2 ų, spg=59, dims= 6.217 8.717 6.113: 1 WP choices. WP #1: spg=59, count=1, dof=10, n_wps=6, wyckoff=[['4f'], ['2b'], ['4f', '4e', '4e'], ['2a']] ID 1-1: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.397, -6.521, 0.095, 0.079 ID 2-2: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.353, -6.314, 0.082, 0.077 ID 3-10: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.356, -6.529, 0.097, 0.288 ID 4-11: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.398, -6.521, 0.094, 0.090 ID 5-15: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.332, -6.531, 0.096, 0.097 ID 6-21: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.355, -6.313, 0.084, 0.087 ID 7-22: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.339, -6.175, 0.171, 0.065 ID 8-27: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.481, -6.515, 0.094, 0.070 ID 9-32: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.328, -6.530, 0.096, 0.077 ID 10-40: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.490, -6.514, 0.094, 0.069 ID 11-41: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.401, -6.521, 0.094, 0.097 ID 12-53: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.352, -6.313, 0.084, 0.088 ID 13-54: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.477, -6.514, 0.093, 0.074 ID 14-58: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.327, -6.530, 0.095, 0.063 ID 15-59: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.366, -6.174, 0.104, 0.093 ID 16-63: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.352, -6.313, 0.083, 0.070 [Pair 2/58] vol=331.2 ų, spg=59, dims= 8.717 6.217 6.113: 1 WP choices. WP #1: spg=59, count=1, dof=10, n_wps=6, wyckoff=[['4f'], ['2b'], ['4f', '4e', '4e'], ['2a']] ID 17-2: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.072 3.711, 0.999, 0.017, 0.0, 10.6s [best-energy-ok] ID 18-6: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.003, 0.081 3.718, 0.999, 0.017, 0.0, 4.7s ID 19-8: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.089 3.712, 0.999, 0.017, 0.0, 4.6s ID 20-15: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.296, 0.003, 0.078 3.714, 0.999, 0.017, 0.0, 4.2s ID 21-16: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.992, -7.294, 0.003, 0.095 3.707, 0.999, 0.016, 0.0, 11.7s [best-energy-ok] ID 22-18: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.628, -7.087, 0.013, 0.072 ID 23-21: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.001, 0.086 3.710, 0.999, 0.017, 0.0, 4.9s ID 24-26: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.090 3.712, 0.999, 0.017, 0.0, 4.2s ID 25-31: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.003, 0.067 3.710, 0.999, 0.017, 0.0, 4.5s ID 26-32: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.064 3.734, 0.999, 0.017, 0.0, 4.3s ID 27-33: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.051 3.713, 0.999, 0.017, 0.0, 4.7s ID 28-42: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.618, -7.087, 0.013, 0.073 ID 29-46: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.003, 0.077 3.713, 0.999, 0.017, 0.0, 4.5s ID 30-53: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.296, 0.002, 0.083 3.778, 0.999, 0.017, -0.0, 3.6s ID 31-57: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.003, 0.247 3.717, 0.999, 0.017, 0.0, 4.5s ID 32-58: * 20 13 59 Pmmn 6.33 4f 2b 4f 4e 4e 2a , vol=331.2 ų 0.993, -7.297, 0.002, 0.084 3.721, 0.999, 0.017, 0.0, 4.3s Metrics: Wr=3.7068, R2=0.9986, Chi2=0.0165, score=0.0119, accepted=True, E=-7.2942, dE=0.0029 Early stop: excellent solution found. Final refinement results: Wr=3.7068, R2=0.9986, Chi2=0.0165 Best structure saved to 0510/cifs/Match_Ba2NaO6U_59.cif Accepted solution: spg=59, Wr=3.7068, R2=0.9986, Chi2=0.0165, score=0.0119, E=-7.2942, dE=0.0029, Good fit found early: spg=59, R2=0.9986, Chi2=0.0165, dE_global=0.0029. Stopping search after pair 2/58 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 27.5s 2) Structure inference: 8m 25.9s Total: 13m 53.4s Best solution: spg=59, Wr=3.7068, R2=0.9986, Chi2=0.0165, score=0.0119, E=-7.2942, dE=0.0029, Return best result in spg=59. Best inferred-SG score observed: 0.0119