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Fe4P12Yb_204
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe4P12Yb
Crystal Systemcubic
Input SG204
Solved SG204
R20.999
Chi20.0226
Rwp/Wr3.172
Statusaccepted
Valid Structures10
Candidates141
Total Time16m 53.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs134
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
81 1 86 471.0 0.0008 100 28 0.293 11.002 3.892 82 1 59 556.1 0.0009 169 12 0.293 3.246 15.560 11.010 83 1 85 471.0 0.0008 103 28 0.297 11.002 3.892 84 1 88 942.5 0.0006 116 16 0.300 11.003 7.786 85 1 59 556.1 0.0009 181 12 0.303 3.246 11.010 15.560 86 1 25 239.8 0.0042 159 9 0.305 2.796 5.505 15.583 87 1 86 422.0 0.0022 80 26 0.365 7.785 6.962 88 1 85 422.0 0.0022 86 26 0.379 7.785 6.962 89 1 59 479.6 0.0042 101 13 0.407 15.583 11.010 2.796 90 1 88 843.9 0.0022 112 12 0.424 11.010 6.962 91 1 59 479.6 0.0042 113 13 0.430 11.010 15.583 2.796 92 1 59 479.6 0.0042 128 13 0.458 15.583 2.796 11.010 93 1 59 479.6 0.0042 152 13 0.499 11.010 2.796 15.583 94 1 59 479.6 0.0042 167 13 0.523 2.796 15.583 11.010 95 1 59 479.6 0.0042 179 13 0.542 2.796 11.010 15.583 96 1 25 145.8 0.0650 65 24 0.721 11.027 4.161 3.178 97 1 25 145.8 0.0650 70 24 0.748 11.027 3.178 4.161 98 1 162 770.5 0.0039 174 20 0.810 6.356 22.027 99 1 25 145.8 0.0650 121 24 0.984 3.178 4.161 11.027 100 1 59 583.4 0.0262 100 17 1.056 15.603 6.356 5.883 101 1 59 583.4 0.0262 103 17 1.072 15.603 5.883 6.356 102 1 59 402.2 0.0489 95 19 1.156 11.010 5.503 6.638 103 1 59 583.4 0.0262 127 17 1.190 6.356 15.603 5.883 104 1 59 456.9 0.0495 95 18 1.207 19.124 5.742 4.161 105 1 59 583.4 0.0262 133 17 1.218 5.883 15.603 6.356 106 1 59 456.9 0.0495 98 18 1.225 19.124 4.161 5.742 107 1 25 334.7 0.0823 87 19 1.243 11.010 5.750 5.286 108 1 59 364.5 0.1035 85 15 1.257 14.768 5.933 4.161 109 1 59 402.2 0.0489 113 19 1.261 5.503 11.010 6.638 110 1 59 364.5 0.1035 88 15 1.279 14.768 4.161 5.933 111 1 59 583.4 0.0262 157 17 1.324 6.356 5.883 15.603 112 1 25 334.7 0.0823 99 19 1.326 5.286 11.010 5.750 113 1 59 402.2 0.0489 125 19 1.326 6.638 5.503 11.010 114 1 59 583.4 0.0262 160 17 1.336 5.883 6.356 15.603 115 1 59 402.2 0.0489 128 19 1.342 5.503 6.638 11.010 116 1 59 544.7 0.0467 103 19 1.375 12.712 11.010 3.892 117 1 59 544.7 0.0467 106 19 1.394 11.010 12.712 3.892 118 1 59 364.5 0.1035 112 15 1.442 5.933 14.768 4.161 119 1 59 456.9 0.0495 137 18 1.449 5.742 19.124 4.161 120 1 59 456.9 0.0495 143 18 1.480 4.161 19.124 5.742 121 1 59 364.5 0.1035 118 15 1.481 4.161 14.768 5.933 122 1 25 334.7 0.0823 129 19 1.513 5.286 5.750 11.010 123 1 162 811.9 0.0213 145 21 1.526 19.067 2.579 124 1 59 544.7 0.0467 127 19 1.526 12.712 3.892 11.010 125 1 59 544.7 0.0467 133 19 1.562 11.010 3.892 12.712 126 1 59 364.5 0.1035 142 15 1.624 5.933 4.161 14.768 127 1 59 364.5 0.1035 145 15 1.641 4.161 5.933 14.768 128 1 59 456.9 0.0495 182 18 1.670 5.742 4.161 19.124 129 1 59 544.7 0.0467 154 19 1.681 3.892 12.712 11.010 130 1 59 456.9 0.0495 185 18 1.684 4.161 5.742 19.124 131 1 59 544.7 0.0467 157 19 1.697 3.892 11.010 12.712 132 1 85 577.8 0.0462 101 29 1.711 7.785 9.533 133 1 162 674.2 0.0928 124 20 2.264 16.820 2.752 134 1 162 770.3 0.0654 145 30 2.763 7.339 16.515 [Pair 1/134] vol=117.9 ų, spg=123, dims= 5.503 3.892: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2f', '1c', '1a'], ['4n', '4l', '4k'], ['1b']] WP #2: spg=123, count=1, dof=5, n_wps=8, wyckoff=[['2g', '2g'], ['4i', '2h', '2h', '2f', '2e'], ['1c']] [Pair 2/134] vol=117.9 ų, spg=81, dims= 5.503 3.892: 1 WP choices. WP #1: spg=81, count=2, dof=10, n_wps=7, wyckoff=[['2g', '2g'], ['4h', '4h', '2g', '2g'], ['1b']] [Pair 3/134] vol=117.9 ų, spg=83, dims= 5.503 3.892: 1 WP choices. WP #1: spg=83, count=1, dof=8, n_wps=5, wyckoff=[['4j'], ['4k', '4j', '4j'], ['1b']] [Pair 4/134] vol=117.9 ų, spg=25, dims= 5.505 5.501 3.892: 1 WP choices. WP #1: spg=25, count=1, dof=15, n_wps=9, wyckoff=[['2h', '2g'], ['4i', '4i', '1d', '1c', '1b', '1a'], ['1c']] [Pair 5/134] vol=471.4 ų, spg=204, dims= 7.783: 1 WP choices. WP #1: spg=204, count=33, dof=2, n_wps=3, wyckoff=[['8c'], ['24g'], ['2a']] ID 1-1: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.982, -6.487, 0.001, 0.026 3.172, 0.999, 0.023, 0.2, 9.9s [best-energy-ok] ID 2-4: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.982, -6.486, 0.002, 0.057 3.174, 0.999, 0.023, 0.2, 2.7s ID 3-5: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.982, -6.487, 0.001, 0.026 3.172, 0.999, 0.023, 0.2, 2.5s ID 4-6: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.982, -6.487, 0.001, 0.026 3.172, 0.999, 0.023, 0.2, 2.4s [best-energy-ok] ID 5-11: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.982, -6.486, 0.002, 0.057 3.174, 0.999, 0.023, 0.2, 2.6s ID 6-13: * 34 3 204 Im-3 5.41 8c 24g 2a , vol=471.4 ų 0.676, -5.863, 0.286, 0.003 Metrics: Wr=3.1720, R2=0.9990, Chi2=0.0226, score=0.2251, accepted=True, E=-6.4867, dE=0.0000 Final refinement results: Wr=3.1720, R2=0.9990, Chi2=0.0226 Best structure saved to 0510/cifs/Match_Fe4P12Yb_204.cif Accepted solution: spg=204, Wr=3.1720, R2=0.9990, Chi2=0.0226, score=0.2251, E=-6.4867, dE=0.0000, Good fit found for spg=204, but skipping early stop because only 6 structures have been explored [Pair 6/134] vol=471.4 ų, spg=229, dims= 7.783: 2 WP choices. WP #1: spg=229, count=12, dof=1, n_wps=4, wyckoff=[['8c'], ['12e', '12d'], ['2a']] ID 7-1: * 34 2 229 Im-3m 5.41 8c 12e 12d 2a , vol=471.4 ų 0.812, -4.777, 0.056, 0.104 57.859, 0.655, 7.511, -23.7, 3.0s ID 8-3: * 34 2 229 Im-3m 5.41 8c 12e 12d 2a , vol=471.4 ų 0.812, -4.777, 0.054, 0.031 60.493, 0.623, 8.210, -24.9, 2.0s ID 9-4: * 34 2 229 Im-3m 5.41 8c 12e 12d 2a , vol=471.4 ų 0.812, -4.777, 0.054, 0.031 60.493, 0.623, 8.210, -24.9, 1.8s ID 10-5: * 34 2 229 Im-3m 5.41 8c 12e 12d 2a , vol=471.4 ų 0.812, -4.777, 0.056, 0.104 57.859, 0.655, 7.511, -23.7, 2.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 41.1s 2) Structure inference: 6m 11.8s Total: 16m 53.0s Best solution: spg=204, Wr=3.1720, R2=0.9990, Chi2=0.0226, score=0.2251, E=-6.4867, dE=0.0000, Return best result in spg=204. Best inferred-SG score observed: 0.2251