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B3Li_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3Li
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9893
Chi20.0778
Rwp/Wr6.3191
Statusaccepted
Valid Structures10
Candidates156
Total Time13m 11.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs124
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
60 2 63 741.3 0.0057 424 10 1.003 5.261 16.921 8.327 61 2 63 741.3 0.0057 442 10 1.024 8.327 16.921 5.261 62 1 36 586.8 0.0119 160 21 1.038 8.461 11.688 5.934 63 1 62 586.8 0.0119 168 21 1.063 5.934 8.461 11.688 64 2 63 848.6 0.0042 262 22 1.074 4.229 8.461 23.714 65 1 62 586.8 0.0119 186 21 1.119 11.688 5.934 8.461 66 2 63 848.6 0.0041 292 23 1.150 23.714 4.229 8.461 67 1 61 848.6 0.0035 280 30 1.206 23.714 4.229 8.461 68 1 61 848.6 0.0035 280 30 1.206 4.229 8.461 23.714 69 1 61 848.6 0.0035 280 30 1.206 8.461 23.714 4.229 70 1 63 977.5 0.0072 235 19 1.265 23.654 8.460 4.885 71 1 194 489.8 0.0915 104 13 1.378 4.884 23.714 72 1 63 979.9 0.0845 100 8 1.485 8.462 4.883 23.714 73 1 63 1084.9 0.0307 145 12 1.507 8.461 7.699 16.655 74 1 62 462.6 0.0384 168 21 1.507 4.502 8.327 12.342 75 1 61 586.8 0.0177 192 28 1.528 8.461 11.688 5.934 76 1 61 586.8 0.0177 192 28 1.528 11.688 5.934 8.461 77 1 61 586.8 0.0177 192 28 1.528 5.934 8.461 11.688 78 1 62 463.7 0.0498 144 21 1.551 8.325 12.375 4.502 79 1 63 1084.9 0.0307 155 12 1.558 7.699 8.461 16.655 80 2 63 698.8 0.0337 188 15 1.587 8.598 4.859 16.726 81 1 62 462.6 0.0384 192 21 1.612 8.327 4.502 12.342 82 2 63 848.6 0.0041 577 23 1.617 4.229 23.714 8.461 83 1 61 811.7 0.0112 232 27 1.618 15.001 6.498 8.327 84 1 61 811.7 0.0112 232 27 1.618 8.327 15.001 6.498 85 1 61 811.7 0.0112 232 27 1.618 6.498 8.327 15.001 86 1 63 977.5 0.0072 385 19 1.619 8.460 23.654 4.885 87 3 63 586.8 0.0119 397 21 1.634 8.461 11.688 5.934 88 1 62 463.7 0.0498 168 21 1.675 12.375 8.325 4.502 89 1 138 768.4 0.0616 112 16 1.685 6.739 16.921 90 1 63 1084.9 0.0307 185 12 1.703 16.655 7.699 8.461 91 1 61 811.7 0.0121 232 29 1.724 6.498 15.001 8.327 92 1 61 811.7 0.0121 232 29 1.724 8.327 6.498 15.001 93 1 61 811.7 0.0121 232 29 1.724 15.001 8.327 6.498 94 2 63 698.8 0.0243 248 18 1.743 4.859 8.598 16.726 95 1 63 979.9 0.0845 140 8 1.757 4.883 8.462 23.714 96 1 63 1084.9 0.0307 200 12 1.770 16.655 8.461 7.699 97 2 63 811.7 0.0264 232 17 1.827 8.327 6.498 15.001 98 2 63 811.7 0.0256 262 17 1.917 6.498 8.327 15.001 99 1 61 693.5 0.0389 344 11 1.960 2.455 8.327 33.925 100 1 61 693.5 0.0389 344 11 1.960 8.327 33.925 2.455 101 1 61 693.5 0.0389 344 11 1.960 33.925 2.455 8.327 102 1 63 979.9 0.0845 175 8 1.964 23.714 4.883 8.462 103 1 62 453.5 0.0769 204 19 2.070 4.359 5.934 17.531 104 2 165 489.8 0.0915 274 11 2.071 4.884 23.714 105 1 63 1084.9 0.0307 275 12 2.076 7.699 16.655 8.461 106 1 63 1084.9 0.0307 280 12 2.095 8.461 16.655 7.699 107 1 62 453.5 0.0769 210 19 2.100 5.934 4.359 17.531 108 1 62 459.2 0.1256 141 22 2.260 8.461 11.348 4.783 109 1 61 703.9 0.1164 224 10 2.366 4.995 16.655 8.461 110 1 61 703.9 0.1164 224 10 2.366 4.995 8.461 16.655 111 1 61 703.9 0.1164 224 10 2.366 16.655 4.995 8.461 112 1 61 703.9 0.1164 224 10 2.366 16.655 8.461 4.995 113 1 61 703.9 0.1164 224 10 2.366 8.461 4.995 16.655 114 1 61 703.9 0.1164 224 10 2.366 8.461 16.655 4.995 115 1 129 771.5 0.0634 126 28 2.367 9.549 8.461 116 1 62 459.2 0.1256 159 22 2.400 11.348 8.461 4.783 117 2 63 703.9 0.1164 236 10 2.429 16.655 4.995 8.461 118 1 129 768.4 0.0598 180 29 2.804 6.739 16.921 119 2 63 703.9 0.1164 320 10 2.828 16.655 8.461 4.995 120 1 63 979.9 0.0845 365 8 2.837 4.883 23.714 8.462 121 1 63 927.8 0.0251 400 22 2.843 8.327 24.749 4.502 122 2 63 703.9 0.1164 416 10 3.225 4.995 16.655 8.461 123 1 129 751.0 0.0540 291 27 3.269 5.033 29.647 124 2 63 703.9 0.1164 440 10 3.316 8.461 16.655 4.995 [Pair 1/124] vol=149.0 ų, spg=123, dims= 5.983 4.163: 1 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=6, wyckoff=[['4i', '2h', '2g', '1c'], ['2e', '1a']] [Pair 2/124] vol=149.0 ų, spg=127, dims= 5.983 4.163: 2 WP choices. WP #1: spg=127, count=1, dof=4, n_wps=3, wyckoff=[['8i', '4e'], ['4h']] ID 1-4: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.773, -5.731, 0.000, 0.063 6.320, 0.989, 0.078, -1.1, 9.8s [best-energy-ok] ID 2-5: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.770, -5.731, 0.005, 0.070 6.319, 0.989, 0.078, -1.1, 1.8s [best-energy-ok] ID 3-8: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.773, -5.731, 0.000, 0.053 6.319, 0.989, 0.078, -1.1, 1.5s [best-energy-ok] ID 4-9: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.772, -5.731, 0.003, 0.096 6.319, 0.989, 0.078, -1.1, 1.5s ID 5-12: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.772, -5.731, 0.001, 0.086 6.319, 0.989, 0.078, -1.1, 1.8s ID 6-15: * 16 6 127 P4/mbm 1.76 8i 4e 4h , vol=149.0 ų 0.772, -5.731, 0.003, 0.096 6.319, 0.989, 0.078, -1.1, 1.5s Metrics: Wr=6.3191, R2=0.9893, Chi2=0.0778, score=-1.0592, accepted=True, E=-5.7311, dE=0.0003 Final refinement results: Wr=6.3191, R2=0.9893, Chi2=0.0778 Best structure saved to 0510/cifs/Match_B3Li_127.cif Accepted solution: spg=127, Wr=6.3191, R2=0.9893, Chi2=0.0778, score=-1.0592, E=-5.7311, dE=0.0003, Good fit found for spg=127, but skipping early stop because only 6 structures have been explored WP #2: spg=127, count=4, dof=4, n_wps=4, wyckoff=[['4h', '4g', '4e'], ['4f']] ID 7-5: * 16 6 127 P4/mbm 1.76 4h 4g 4e 4f , vol=149.0 ų 0.395, -4.244, 0.138, 0.037 ID 8-8: * 16 6 127 P4/mbm 1.76 4h 4g 4e 4f , vol=149.0 ų 0.385, -4.235, 0.144, 0.000 ID 9-12: * 16 6 127 P4/mbm 1.76 4h 4g 4e 4f , vol=149.0 ų 0.395, -4.244, 0.138, 0.037 ID 10-15: * 16 6 127 P4/mbm 1.76 4h 4g 4e 4f , vol=149.0 ų 0.395, -4.244, 0.138, 0.037 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=127, Wr=6.3191, R2=0.9893, Chi2=0.0778, score=-1.0592, E=-5.7311, dE=0.0003, Good fit found early: spg=127, R2=0.9893, Chi2=0.0778, dE_global=0.0003. Stopping search after pair 2/124 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 23.7s 2) Structure inference: 1m 47.6s Total: 13m 11.4s Best solution: spg=127, Wr=6.3191, R2=0.9893, Chi2=0.0778, score=-1.0592, E=-5.7311, dE=0.0003, Return best result in spg=127. Best inferred-SG score observed: -1.0592