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K_223
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaK
Crystal Systemcubic
Input SG223
Solved SG129
R20.9983
Chi20.0248
Rwp/Wr4.0447
Statusaccepted
Valid Structures10
Candidates1134
Total Time13m 57.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs830
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
781 1 47 1108.1 0.0483 68 23 5.841 14.502 4.528 16.875 782 1 47 1209.2 0.0203 133 22 5.899 4.974 20.526 11.844 783 3 64 1108.1 0.0513 94 16 5.920 4.528 16.875 14.502 784 1 47 1284.4 0.0270 90 25 5.969 9.176 6.833 20.484 785 3 64 1122.8 0.0514 109 14 6.030 7.490 29.240 5.127 786 3 62 1122.8 0.0060 329 28 6.187 7.490 5.127 29.240 787 3 62 1122.8 0.0068 329 27 6.364 29.240 5.127 7.490 788 1 47 1108.1 0.0483 82 23 6.414 16.875 14.502 4.528 789 2 62 1211.9 0.0445 214 8 6.419 16.737 4.834 14.979 790 2 62 1211.9 0.0445 214 8 6.419 14.979 4.834 16.737 791 3 62 1122.8 0.0068 313 29 6.443 29.240 7.490 5.127 792 1 47 1284.4 0.0270 105 25 6.447 6.833 9.176 20.484 793 1 19 1284.4 0.0270 105 25 6.447 20.484 6.833 9.176 794 2 139 1419.8 0.0619 85 14 6.450 16.782 5.041 795 1 143 1331.6 0.0124 246 19 6.461 7.490 27.411 796 1 186 1066.0 0.0359 102 25 6.483 8.392 17.478 797 2 62 1291.5 0.0117 273 19 6.541 5.107 7.490 33.764 798 1 47 1122.8 0.0400 112 20 6.543 7.490 5.127 29.240 799 1 76 1417.4 0.0188 111 30 6.568 16.756 5.049 800 2 62 1291.5 0.0082 285 25 6.623 33.764 5.107 7.490 801 4 63 1108.1 0.0510 98 20 6.702 4.528 16.875 14.502 802 2 62 1291.5 0.0082 285 26 6.749 7.490 5.107 33.764 803 4 63 604.4 0.1152 91 21 6.763 7.490 16.694 4.834 804 1 47 1108.1 0.0483 92 23 6.794 14.502 16.875 4.528 805 1 47 1122.8 0.0400 122 20 6.829 5.127 7.490 29.240 806 1 47 1284.4 0.0270 118 25 6.834 9.176 20.484 6.833 807 2 62 1209.2 0.0203 179 22 6.843 20.526 11.844 4.974 808 4 63 1122.8 0.0369 157 17 6.947 5.127 29.240 7.490 809 2 62 1284.4 0.0270 125 25 7.034 6.833 20.484 9.176 810 2 62 1284.4 0.0270 125 25 7.034 9.176 20.484 6.833 811 1 47 1284.4 0.0270 127 25 7.090 6.833 20.484 9.176 812 1 143 1211.1 0.0180 192 26 7.329 9.668 14.963 813 2 92 1071.0 0.0653 86 25 7.582 16.694 3.843 814 2 62 1209.2 0.0203 221 22 7.604 20.526 4.974 11.844 815 1 47 1108.1 0.0483 118 23 7.694 4.528 14.502 16.875 816 1 47 1122.8 0.0400 160 20 7.821 7.490 29.240 5.127 817 1 47 1108.1 0.0483 122 23 7.823 4.528 16.875 14.502 818 4 63 1122.8 0.0513 157 17 7.922 7.490 29.240 5.127 819 3 194 1066.0 0.0359 153 25 7.940 8.392 17.478 820 1 47 1122.8 0.0400 166 20 7.966 5.127 29.240 7.490 821 2 62 1291.5 0.0133 273 27 8.138 33.764 7.490 5.107 822 1 143 1205.1 0.0243 246 20 8.235 19.277 3.745 823 1 76 1071.0 0.0653 105 25 8.378 16.694 3.843 824 1 143 1217.7 0.0328 300 13 8.415 24.076 2.426 825 2 62 1284.4 0.0270 191 25 8.695 20.484 9.176 6.833 826 1 143 1059.8 0.0268 216 28 8.840 16.748 4.363 827 2 19 1122.8 0.0400 205 20 8.853 7.490 5.127 29.240 828 1 143 1066.0 0.0359 198 25 9.032 8.392 17.478 829 2 62 1284.4 0.0270 209 25 9.096 20.484 6.833 9.176 830 2 19 1108.1 0.0483 170 23 9.235 16.875 4.528 14.502 [Pair 1/830] vol=306.1 ų, spg=51, dims= 7.485 16.742 2.443: 1 WP choices. WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']] ID 1-1: * 4 4 51 Pmma 0.85 2f 2b , vol=306.1 ų 0.224, 6.202, 0.201, 0.000 ID 2-2: * 4 4 51 Pmma 0.85 2f 2b , vol=306.1 ų 0.252, 6.998, 0.109, 0.000 [Pair 2/830] vol=306.1 ų, spg=51, dims= 16.742 7.485 2.443: 1 WP choices. WP #1: spg=51, count=1, dof=1, n_wps=2, wyckoff=[['2f', '2b']] ID 3-1: * 4 4 51 Pmma 0.85 2f 2b , vol=306.1 ų 0.472, 1.073, 0.064, 0.000 91.284, 0.120, 12.640, -38.9, 17.9s [best-energy-ok] ID 4-2: * 4 4 51 Pmma 0.85 2f 2b , vol=306.1 ų 0.450, 1.045, 0.064, 0.000 93.082, 0.085, 13.143, -39.7, 11.6s Metrics: Wr=91.2836, R2=0.1198, Chi2=12.6397, score=-38.8616, accepted=False, E=1.0727, dE=0.0273 Final refinement results: Wr=91.2836, R2=0.1198, Chi2=12.6397 Best structure saved to 0510/cifs/Match_K_51.cif [Pair 3/830] vol=586.3 ų, spg=223, dims= 8.370: 1 WP choices. WP #1: spg=223, count=2, dof=0, n_wps=2, wyckoff=[['6d', '2a']] ID 5-1: * 8 1 223 Pm-3n 0.89 6d 2a , vol=586.3 ų 0.951, -1.051, 0.002, 0.000 4.045, 0.998, 0.025, -0.1, 2.9s [best-energy-ok] Metrics: Wr=4.0447, R2=0.9983, Chi2=0.0248, score=-0.1254, accepted=True, E=-1.0506, dE=0.0000 Final refinement results: Wr=4.0447, R2=0.9983, Chi2=0.0248 Best structure saved to 0510/cifs/Match_K_223.cif Accepted solution: spg=223, Wr=4.0447, R2=0.9983, Chi2=0.0248, score=-0.1254, E=-1.0506, dE=0.0000, Good fit found for spg=223, but skipping early stop because only 5 structures have been explored [Pair 4/830] vol=293.1 ų, spg=123, dims= 8.370 4.184: 1 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=2, wyckoff=[['4i', '1a']] ID 6-3: * 5 3 123 P4/mmm 1.11 4i 1a , vol=293.1 ų 0.399, 3.555, 0.122, 0.236 92.979, 0.087, 13.114, -39.7, 4.8s ID 7-4: * 5 3 123 P4/mmm 1.11 4i 1a , vol=293.1 ų 0.399, 3.555, 0.122, 0.236 92.979, 0.087, 13.114, -39.7, 5.4s [Pair 5/830] vol=293.1 ų, spg=129, dims= 8.370 4.184: 1 WP choices. WP #1: spg=129, count=3, dof=1, n_wps=2, wyckoff=[['2c', '2a']] ID 8-1: * 4 3 129 P4/nmm 0.89 2c 2a , vol=293.1 ų 0.674, -1.015, 0.002, 0.000 75.362, 0.400, 8.615, -31.3, 4.5s [best-energy-ok] ID 9-2: * 4 3 129 P4/nmm 0.89 2c 2a , vol=293.1 ų 0.320, -0.868, 0.007, 0.000 94.749, 0.052, 13.618, -40.5, 1.4s ID 10-3: * 4 3 129 P4/nmm 0.89 2c 2a , vol=293.1 ų 0.631, -0.946, 0.003, 0.243 80.932, 0.308, 9.936, -33.9, 8.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=75.3624, R2=0.4001, Chi2=8.6151, score=-31.2678, accepted=False, E=-1.0147, dE=0.0359 Final refinement results: Wr=75.3624, R2=0.4001, Chi2=8.6151 Best structure saved to 0510/cifs/Match_K_129.cif 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: 12m 01.4s 2) Structure inference: 1m 55.7s Total: 13m 57.0s Best solution: spg=223, Wr=4.0447, R2=0.9983, Chi2=0.0248, score=-0.1254, E=-1.0506, dE=0.0000, Return best result in spg=223. Best inferred-SG score observed: -0.1254