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As2BaPd2_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2BaPd2
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9983
Chi20.024
Rwp/Wr4.0529
Statusaccepted
Valid Structures10
Candidates127
Total Time4m 08.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs58
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 7 123 113.3 0.0002 20 7 0.025 4.422 5.795 2 3 115 113.3 0.0002 30 7 0.031 4.422 5.795 3 1 140 453.2 0.0002 12 9 0.043 6.253 11.590 4 2 132 226.6 0.0003 8 17 0.044 4.422 11.587 5 1 87 453.2 0.0002 24 9 0.061 6.253 11.590 6 1 83 226.6 0.0002 24 19 0.061 6.253 5.795 7 1 83 226.6 0.0003 16 17 0.062 4.422 11.587 8 2 129 226.6 0.0002 35 19 0.074 6.253 5.795 9 3 127 226.6 0.0002 36 19 0.075 6.253 5.795 10 1 68 906.4 0.0001 54 5 0.078 8.844 8.842 11.590 11 1 68 906.4 0.0001 54 5 0.078 8.844 11.590 8.842 12 1 68 906.4 0.0001 54 5 0.078 11.590 8.844 8.842 13 2 123 226.6 0.0002 40 19 0.079 6.253 5.795 14 2 115 226.6 0.0002 42 19 0.081 6.253 5.795 15 1 108 453.2 0.0002 45 9 0.084 6.253 11.590 16 2 139 453.2 0.0002 66 9 0.102 6.253 11.590 17 3 131 226.6 0.0003 52 17 0.112 4.422 11.587 18 1 140 906.4 0.0002 46 8 0.114 8.843 11.590 19 2 139 906.4 0.0002 48 8 0.116 8.843 11.590 20 2 99 226.6 0.0002 90 19 0.119 6.253 5.795 21 1 61 906.4 0.0001 135 5 0.123 8.844 8.842 11.590 22 1 61 906.4 0.0001 135 5 0.123 8.844 11.590 8.842 23 1 61 906.4 0.0001 135 5 0.123 11.590 8.844 8.842 24 2 115 226.6 0.0003 74 17 0.133 4.422 11.587 25 2 63 906.4 0.0001 160 5 0.134 11.590 8.844 8.842 26 2 63 906.4 0.0001 184 5 0.143 8.844 8.842 11.590 27 2 123 226.6 0.0003 88 17 0.145 4.422 11.587 28 2 63 906.4 0.0001 196 5 0.148 8.844 11.590 8.842 29 2 60 906.4 0.0001 248 5 0.167 8.844 8.842 11.590 30 2 60 906.4 0.0001 248 5 0.167 11.590 8.844 8.842 31 2 139 906.3 0.0003 36 14 0.170 6.254 23.174 32 2 60 906.4 0.0001 260 5 0.171 8.844 11.590 8.842 33 1 86 453.2 0.0003 46 24 0.175 6.254 11.587 34 4 64 906.4 0.0001 278 5 0.176 11.590 8.844 8.842 35 2 127 453.3 0.0002 68 23 0.187 8.844 5.795 36 4 64 906.4 0.0001 314 5 0.187 8.844 8.842 11.590 37 2 129 453.3 0.0002 70 23 0.190 8.844 5.795 38 4 64 906.4 0.0001 326 5 0.191 8.844 11.590 8.842 39 2 137 453.2 0.0003 68 24 0.213 6.254 11.587 40 2 99 226.6 0.0003 198 17 0.218 4.422 11.587 41 2 115 453.3 0.0002 94 23 0.220 8.844 5.795 42 1 140 906.3 0.0003 64 14 0.227 6.254 23.174 43 2 127 453.2 0.0003 80 24 0.231 6.254 11.587 44 3 128 453.2 0.0003 82 24 0.234 6.254 11.587 45 1 122 906.3 0.0003 76 14 0.247 6.254 23.174 46 2 115 453.2 0.0003 114 24 0.276 6.254 11.587 47 5 62 906.4 0.0001 750 5 0.290 8.844 11.590 8.842 48 5 62 906.4 0.0001 840 5 0.307 8.844 8.842 11.590 49 5 62 906.4 0.0001 840 5 0.307 11.590 8.844 8.842 50 2 129 453.2 0.0003 154 24 0.321 6.254 11.587 51 2 105 453.2 0.0003 158 24 0.325 6.254 11.587 52 6 136 453.2 0.0003 186 24 0.353 6.254 11.587 53 1 135 905.9 0.0021 80 11 0.479 8.838 11.597 54 1 137 905.9 0.0020 95 14 0.572 8.838 11.597 55 2 164 848.1 0.0013 196 19 0.770 17.691 3.129 56 2 115 452.2 0.0067 170 22 1.091 4.422 23.125 57 2 105 452.2 0.0078 262 19 1.339 4.422 23.125 58 2 164 916.1 0.0397 292 29 4.725 9.550 11.597 [Pair 1/58] vol=113.3 ų, spg=123, dims= 4.422 5.795: 7 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=3, wyckoff=[['2h'], ['1c'], ['2h']] WP #2: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2h'], ['1a'], ['2e']] ID 1-1: * 5 3 123 P4/mmm 7.33 2h 1a 2e , vol=113.3 ų 0.984, -5.081, 0.008, 0.081 4.054, 0.998, 0.024, -0.1, 11.6s [best-energy-ok] ID 2-3: * 5 3 123 P4/mmm 7.33 2h 1a 2e , vol=113.3 ų 0.982, -5.080, 0.011, 0.191 4.053, 0.998, 0.024, -0.1, 2.0s [best-energy-ok] ID 3-4: * 5 3 123 P4/mmm 7.33 2h 1a 2e , vol=113.3 ų 0.982, -5.080, 0.011, 0.191 4.053, 0.998, 0.024, -0.1, 2.1s ID 4-5: * 5 3 123 P4/mmm 7.33 2h 1a 2e , vol=113.3 ų 0.984, -5.081, 0.008, 0.081 4.054, 0.998, 0.024, -0.1, 2.2s Metrics: Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, accepted=True, E=-5.0798, dE=0.0015 Final refinement results: Wr=4.0529, R2=0.9983, Chi2=0.0240 Best structure saved to 0510/cifs/Match_As2BaPd2_123.cif Accepted solution: spg=123, Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, E=-5.0798, dE=0.0015, Good fit found for spg=123, but skipping early stop because only 4 structures have been explored WP #3: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1a'], ['2h']] ID 5-1: * 5 3 123 P4/mmm 7.33 2e 1a 2h , vol=113.3 ų 0.941, -4.767, 0.004, 0.042 19.329, 0.961, 0.546, -6.4, 2.2s ID 6-3: * 5 3 123 P4/mmm 7.33 2e 1a 2h , vol=113.3 ų 0.942, -4.767, 0.004, 0.099 20.154, 0.958, 0.594, -6.7, 2.6s ID 7-4: * 5 3 123 P4/mmm 7.33 2e 1a 2h , vol=113.3 ų 0.942, -4.767, 0.004, 0.099 20.154, 0.958, 0.594, -6.7, 2.6s ID 8-5: * 5 3 123 P4/mmm 7.33 2e 1a 2h , vol=113.3 ų 0.941, -4.767, 0.004, 0.042 19.329, 0.961, 0.546, -6.4, 2.2s Accepted solution: spg=123, Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, E=-5.0798, dE=0.0015, Good fit found for spg=123, but skipping early stop because only 8 structures have been explored WP #4: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['2e'], ['1a'], ['1d', '1c']] ID 9-1: * 5 2 123 P4/mmm 7.33 2e 1a 1d 1c , vol=113.3 ų 0.775, -4.477, 0.082, 0.000 Accepted solution: spg=123, Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, E=-5.0798, dE=0.0015, Good fit found for spg=123, but skipping early stop because only 9 structures have been explored WP #5: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d', '1c'], ['1a'], ['2e']] ID 10-1: * 5 2 123 P4/mmm 7.33 1d 1c 1a 2e , vol=113.3 ų 0.804, -4.474, 0.102, 0.000 56.666, 0.667, 4.697, -22.6, 1.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=123, Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, E=-5.0798, dE=0.0015, Good fit found early: spg=123, R2=0.9983, Chi2=0.0240, dE_global=0.0015. Stopping search after pair 1/58 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 42.6s 2) Structure inference: 1m 25.8s Total: 4m 08.4s Best solution: spg=123, Wr=4.0529, R2=0.9983, Chi2=0.0240, score=-0.1285, E=-5.0798, dE=0.0015, Return best result in spg=123. Best inferred-SG score observed: -0.1285