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B4Cr_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Cr
Crystal Systemorthorhombic
Input SG71
Solved SG58
R20.9952
Chi20.0621
Rwp/Wr5.5233
Statusaccepted
Valid Structures15
Candidates95
Total Time16m 48.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs77
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
37 1 44 223.4 0.0010 120 10 0.209 2.854 16.478 4.750 38 1 44 223.3 0.0010 150 9 0.220 5.490 2.853 14.255 39 2 62 148.9 0.0009 86 29 0.229 5.707 5.490 4.752 40 1 44 223.3 0.0010 165 9 0.231 2.853 5.490 14.255 41 1 33 148.7 0.0020 80 17 0.236 10.969 4.750 2.854 42 2 62 148.9 0.0009 94 29 0.239 5.707 4.752 5.490 43 2 62 148.8 0.0007 128 25 0.239 9.503 2.853 5.490 44 1 65 297.8 0.0010 64 20 0.243 5.707 10.985 4.750 45 1 65 297.8 0.0010 64 20 0.243 10.985 5.707 4.750 46 2 62 148.7 0.0020 112 13 0.247 10.969 4.750 2.854 47 1 44 223.4 0.0010 170 10 0.249 4.750 2.854 16.478 48 1 44 223.4 0.0010 180 10 0.256 2.854 4.750 16.478 49 1 65 297.7 0.0014 78 14 0.262 10.977 9.506 2.853 50 1 65 297.7 0.0014 78 14 0.262 9.506 10.977 2.853 51 1 19 148.7 0.0020 80 24 0.277 2.854 4.750 10.969 52 2 62 148.7 0.0020 128 17 0.299 10.969 2.854 4.750 53 1 56 297.7 0.0014 105 18 0.339 9.506 2.853 10.977 54 1 56 297.7 0.0014 105 18 0.339 2.853 9.506 10.977 55 1 61 297.7 0.0014 105 20 0.357 10.977 2.853 9.506 56 1 61 297.7 0.0014 105 20 0.357 9.506 10.977 2.853 57 1 61 297.7 0.0014 105 20 0.357 2.853 9.506 10.977 58 1 62 297.7 0.0014 108 20 0.362 10.977 9.506 2.853 59 1 65 341.5 0.0028 65 18 0.378 9.504 6.545 5.490 60 1 65 341.5 0.0028 65 18 0.378 6.545 9.504 5.490 61 1 58 297.7 0.0014 108 22 0.379 10.977 2.853 9.506 62 1 58 297.7 0.0014 108 22 0.379 2.853 10.977 9.506 63 1 62 297.7 0.0014 108 23 0.387 2.853 9.506 10.977 64 1 62 297.7 0.0014 122 23 0.411 10.977 2.853 9.506 65 1 194 595.1 0.0010 110 22 0.482 10.974 5.707 66 1 58 341.5 0.0028 108 18 0.487 5.490 9.504 6.545 67 1 58 341.5 0.0028 108 18 0.487 9.504 5.490 6.545 68 1 62 341.5 0.0028 108 18 0.487 5.490 6.545 9.504 69 1 62 341.5 0.0028 110 18 0.492 9.504 5.490 6.545 70 1 194 685.1 0.0010 118 29 0.611 10.974 6.569 71 1 58 334.2 0.1668 122 13 2.255 2.705 7.186 17.195 72 1 58 334.2 0.1668 122 13 2.255 7.186 2.705 17.195 73 1 194 622.1 0.0372 119 28 2.399 9.486 7.983 74 1 58 334.2 0.1668 142 13 2.433 2.705 17.195 7.186 75 1 58 334.2 0.1668 142 13 2.433 17.195 2.705 7.186 76 1 58 334.2 0.1668 152 13 2.517 17.195 7.186 2.705 77 1 58 334.2 0.1668 152 13 2.517 7.186 17.195 2.705 [Pair 1/77] vol=74.4 ų, spg=58, dims= 4.750 2.854 5.490: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '4g'], ['2d']] [Pair 2/77] vol=74.4 ų, spg=58, dims= 2.854 4.750 5.490: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '4g'], ['2d']] [Pair 3/77] vol=74.4 ų, spg=58, dims= 5.490 2.854 4.750: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '4g'], ['2d']] ID 1-5: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.833, -4.303, 0.212, 0.044 57.998, 0.467, 6.851, -23.9, 12.4s [best-energy-ok] ID 2-12: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.833, -4.303, 0.212, 0.044 57.998, 0.467, 6.851, -23.9, 1.9s [best-energy-ok] Metrics: Wr=57.9978, R2=0.4667, Chi2=6.8509, score=-23.8693, accepted=False, E=-4.3034, dE=0.0000 Final refinement results: Wr=57.9978, R2=0.4667, Chi2=6.8509 Best structure saved to 0510/cifs/Match_B4Cr_58.cif [Pair 4/77] vol=74.4 ų, spg=58, dims= 2.854 5.490 4.750: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '4g'], ['2d']] ID 3-4: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.833, -4.303, 0.211, 0.071 53.237, 0.551, 5.772, -21.6, 1.8s [best-energy-ok] ID 4-12: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.833, -4.303, 0.211, 0.071 53.237, 0.551, 5.772, -21.6, 1.9s Metrics: Wr=53.2369, R2=0.5506, Chi2=5.7723, score=-21.6233, accepted=False, E=-4.3034, dE=0.0000 Final refinement results: Wr=53.2369, R2=0.5506, Chi2=5.7723 Best structure saved to 0510/cifs/Match_B4Cr_58.cif [Pair 5/77] vol=74.4 ų, spg=71, dims= 5.490 4.750 2.854: 3 WP choices. WP #1: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4h'], ['2a']] WP #2: spg=71, count=3, dof=2, n_wps=2, wyckoff=[['8l'], ['2a']] WP #3: spg=71, count=1, dof=2, n_wps=3, wyckoff=[['4j', '4i'], ['2d']] [Pair 6/77] vol=74.4 ų, spg=58, dims= 5.490 4.750 2.854: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '4g'], ['2d']] ID 5-2: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.883, -7.023, 0.016, 0.083 5.639, 0.995, 0.065, -0.8, 2.5s [best-energy-ok] ID 6-4: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.864, -7.392, 0.060, 0.099 5.556, 0.995, 0.063, -0.7, 2.6s [best-energy-ok] ID 7-5: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.862, -7.392, 0.068, 0.136 5.550, 0.995, 0.063, -0.7, 2.6s [best-energy-ok] ID 8-8: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.860, -7.388, 0.072, 0.374 5.800, 0.995, 0.069, -0.8, 2.3s ID 9-9: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.862, -7.392, 0.066, 0.064 5.555, 0.995, 0.063, -0.7, 2.8s ID 10-12: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.862, -7.392, 0.066, 0.064 5.555, 0.995, 0.063, -0.7, 2.9s ID 11-13: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.822, -7.195, 0.189, 0.061 5.880, 0.995, 0.070, -0.9, 1.5s ID 12-14: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.892, -7.588, 0.029, 0.046 5.523, 0.995, 0.062, -0.7, 2.4s [best-energy-ok] ID 13-15: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.864, -7.392, 0.060, 0.099 5.556, 0.995, 0.063, -0.7, 2.6s ID 14-17: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.860, -7.388, 0.072, 0.374 5.800, 0.995, 0.069, -0.8, 2.5s ID 15-18: * 10 7 58 Pnnm 4.25 4g 4g 2d , vol=74.4 ų 0.862, -6.598, 0.005, 0.090 28.388, 0.872, 1.641, -10.4, 2.8s Metrics: Wr=5.5233, R2=0.9952, Chi2=0.0621, score=-0.7290, accepted=True, E=-7.5877, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.5233, R2=0.9952, Chi2=0.0621 Best structure saved to 0510/cifs/Match_B4Cr_58.cif Accepted solution: spg=58, Wr=5.5233, R2=0.9952, Chi2=0.0621, score=-0.7290, E=-7.5877, dE=0.0000, Good fit found early: spg=58, R2=0.9952, Chi2=0.0621, dE_global=0.0000. Stopping search after pair 6/77 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 40.7s 2) Structure inference: 3m 07.6s Total: 16m 48.3s Best solution: spg=58, Wr=5.5233, R2=0.9952, Chi2=0.0621, score=-0.7290, E=-7.5877, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: -0.7290