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B4Mn2Mo_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Mn2Mo
Crystal Systemorthorhombic
Input SG71
Solved SG58
R20.9982
Chi20.0351
Rwp/Wr4.0389
Statusaccepted
Valid Structures20
Candidates141
Total Time18m 10.4s
Search Details
Phase 1 SGs153
Phase 2 Pairs86
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
42 1 31 240.7 0.0013 144 26 0.284 12.890 6.178 3.022 43 1 31 240.7 0.0014 162 23 0.288 3.022 12.890 6.178 44 1 18 240.7 0.0014 150 25 0.288 6.178 3.022 12.890 45 1 31 240.7 0.0013 162 26 0.301 3.022 6.178 12.890 46 1 58 360.6 0.0013 210 13 0.301 9.258 12.890 3.022 47 1 58 360.6 0.0013 210 13 0.301 12.890 9.258 3.022 48 2 59 240.7 0.0013 195 26 0.330 3.022 12.890 6.178 49 2 59 240.7 0.0014 222 23 0.337 6.178 3.022 12.890 50 2 51 240.7 0.0014 246 21 0.340 6.178 3.022 12.890 51 2 51 240.7 0.0013 213 26 0.345 3.022 6.178 12.890 52 2 59 240.7 0.0014 243 23 0.353 3.022 6.178 12.890 53 3 58 240.7 0.0014 303 19 0.359 12.890 6.178 3.022 54 3 58 240.7 0.0014 303 19 0.359 6.178 12.890 3.022 55 6 62 240.7 0.0014 360 17 0.372 6.178 12.890 3.022 56 1 50 481.3 0.0014 150 21 0.375 6.044 6.178 12.890 57 1 20 481.3 0.0014 156 21 0.383 6.044 6.178 12.890 58 1 55 481.3 0.0014 168 21 0.397 6.044 6.178 12.890 59 2 70 962.6 0.0014 197 10 0.430 25.780 6.044 6.178 60 2 70 962.6 0.0014 216 10 0.450 6.044 25.780 6.178 61 2 70 962.6 0.0014 216 10 0.450 6.044 6.178 25.780 62 6 62 240.7 0.0014 594 17 0.477 6.178 3.022 12.890 63 1 43 962.6 0.0014 259 10 0.493 6.044 25.780 6.178 64 1 43 962.6 0.0014 259 10 0.493 6.044 6.178 25.780 65 1 43 962.6 0.0014 259 10 0.493 25.780 6.044 6.178 66 1 74 962.6 0.0014 271 10 0.504 6.044 25.780 6.178 67 1 74 962.6 0.0014 271 10 0.504 25.780 6.044 6.178 68 1 74 962.6 0.0014 309 10 0.538 6.044 6.178 25.780 69 1 58 384.0 0.0084 120 21 0.617 9.066 3.286 12.890 70 1 58 384.0 0.0084 120 21 0.617 3.286 9.066 12.890 71 1 58 384.0 0.0180 150 11 0.690 12.890 3.286 9.066 72 1 58 384.0 0.0180 150 11 0.690 3.286 12.890 9.066 73 1 58 384.0 0.0084 210 22 0.835 12.890 9.066 3.286 74 1 58 384.0 0.0084 210 22 0.835 9.066 12.890 3.286 75 1 58 504.2 0.0831 151 17 1.790 5.884 8.168 10.492 76 1 58 504.2 0.0831 151 17 1.790 8.168 5.884 10.492 77 1 58 504.2 0.0831 153 17 1.802 5.884 10.492 8.168 78 1 58 504.2 0.0831 153 17 1.802 10.492 5.884 8.168 79 1 58 504.2 0.0831 156 17 1.820 8.168 10.492 5.884 80 1 58 504.2 0.0831 156 17 1.820 10.492 8.168 5.884 81 1 50 495.3 0.0862 176 18 1.998 18.441 2.980 9.012 82 1 50 495.3 0.0862 192 18 2.087 2.980 18.441 9.012 83 1 55 495.3 0.0862 236 18 2.313 18.441 2.980 9.012 84 1 55 495.3 0.0862 236 18 2.313 2.980 18.441 9.012 85 1 74 1015.5 0.0657 234 17 2.880 12.658 6.224 12.890 86 1 74 1015.5 0.0657 234 17 2.880 6.224 12.658 12.890 [Pair 1/86] vol=120.2 ų, spg=58, dims= 3.088 3.020 12.890: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['4g'], ['2c']] [Pair 2/86] vol=120.2 ų, spg=59, dims= 12.890 3.088 3.020: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['4e'], ['2a']] [Pair 3/86] vol=120.2 ų, spg=59, dims= 3.088 12.890 3.020: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['4e'], ['2a']] ID 1-9: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.573, -5.136, 0.053, 0.097 ID 2-11: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.942, -6.307, 0.287, 0.090 7.123, 0.994, 0.109, -1.4, 13.3s [best-energy-ok] ID 3-12: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.709, -6.595, 0.253, 0.285 90.590, 0.107, 17.659, -39.6, 10.9s ID 4-15: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.940, -6.303, 0.288, 0.349 7.615, 0.994, 0.125, -1.6, 6.0s ID 5-21: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.940, -6.301, 0.294, 0.150 7.810, 0.993, 0.131, -1.7, 5.8s ID 6-23: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.934, -6.290, 0.300, 0.221 7.001, 0.995, 0.105, -1.3, 5.1s ID 7-24: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.543, -6.611, 0.266, 0.064 ID 8-38: * 14 10 59 Pmmn 6.88 4e 2b 2a 4e 2a , vol=120.2 ų 0.564, -6.612, 0.264, 0.093 Metrics: Wr=7.1231, R2=0.9945, Chi2=0.1092, score=-1.3793, accepted=True, E=-6.3068, dE=0.3049 Final refinement results: Wr=7.1231, R2=0.9945, Chi2=0.1092 Best structure saved to 0510/cifs/Match_B4Mn2Mo_59.cif Accepted solution: spg=59, Wr=7.1231, R2=0.9945, Chi2=0.1092, score=-1.3793, E=-6.3068, dE=0.3049, Good fit found for spg=59, but skipping quality-based early stop because dE_global=0.3049 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. [Pair 4/86] vol=120.2 ų, spg=58, dims= 3.088 12.890 3.020: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['4g'], ['2c']] ID 9-2: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.801, -7.618, 0.271, 0.061 58.017, 0.634, 7.243, -23.7, 3.6s [best-energy-ok] ID 10-3: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.649, -8.145, 0.158, 0.067 ID 11-6: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.744, -7.604, 0.267, 0.140 ID 12-11: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.721, -7.767, 0.106, 0.074 79.985, 0.304, 13.767, -34.3, 12.7s ID 13-12: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.615, -8.027, 0.123, 0.085 ID 14-15: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.703, -7.776, 0.095, 0.073 80.999, 0.286, 14.118, -34.8, 9.6s ID 15-17: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.741, -7.605, 0.263, 0.092 ID 16-19: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.888, -8.443, 0.006, 0.096 80.844, 0.289, 14.064, -34.7, 3.5s ID 17-20: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.701, -7.776, 0.094, 0.068 ID 18-22: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.739, -7.605, 0.265, 0.076 ID 19-23: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.649, -8.145, 0.157, 0.067 ID 20-25: * 14 9 58 Pnnm 6.88 4g 4g 4g 2c , vol=120.2 ų 0.945, -8.444, 0.007, 0.098 4.039, 0.998, 0.035, -0.1, 2.0s [best-energy-ok] Early stop triggered after 20 local / 20 global structures; terminating current WP search. Metrics: Wr=4.0389, R2=0.9982, Chi2=0.0351, score=-0.1252, accepted=True, E=-8.4441, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0389, R2=0.9982, Chi2=0.0351 Best structure saved to 0510/cifs/Match_B4Mn2Mo_58.cif Accepted solution: spg=58, Wr=4.0389, R2=0.9982, Chi2=0.0351, score=-0.1252, E=-8.4441, dE=0.0000, Good fit found early: spg=58, R2=0.9982, Chi2=0.0351, dE_global=0.0000. Stopping search after pair 4/86 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 23.6s 2) Structure inference: 6m 46.7s Total: 18m 10.4s Best solution: spg=58, Wr=4.0389, R2=0.9982, Chi2=0.0351, score=-0.1252, E=-8.4441, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: -0.1252