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F6Fe2Li_102
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6Fe2Li
Crystal Systemtetragonal
Input SG102
Solved SG136
R20.9983
Chi20.0278
Rwp/Wr3.9765
Statusaccepted
Valid Structures10
Candidates211
Total Time12m 47.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs139
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
73 2 60 426.1 0.0017 198 16 0.234 4.758 4.756 18.833 74 2 60 426.3 0.0016 171 20 0.234 9.417 6.729 6.727 75 1 55 426.3 0.0016 135 26 0.236 6.727 9.417 6.729 76 1 55 426.3 0.0016 135 26 0.236 9.417 6.727 6.729 77 1 64 852.5 0.0017 180 9 0.239 6.729 6.727 18.833 78 2 21 852.6 0.0003 369 19 0.247 9.514 9.513 9.420 79 5 62 426.2 0.0003 666 25 0.248 9.513 4.758 9.416 80 1 58 426.1 0.0017 198 20 0.260 4.758 18.833 4.756 81 1 58 426.1 0.0017 198 20 0.260 18.833 4.758 4.756 82 2 67 852.5 0.0017 312 12 0.359 6.729 6.727 18.833 83 5 62 426.3 0.0016 579 26 0.489 6.727 6.729 9.417 84 5 62 426.1 0.0017 806 18 0.499 18.833 4.758 4.756 85 1 65 484.9 0.0927 64 8 0.509 9.209 5.474 9.619 86 1 65 484.9 0.0927 64 8 0.509 5.474 9.209 9.619 87 1 55 495.8 0.0224 126 13 0.511 9.416 5.474 9.619 88 1 55 495.8 0.0224 126 13 0.511 5.474 9.416 9.619 89 1 86 424.7 0.0374 88 15 0.518 9.448 4.758 90 1 21 484.9 0.0927 73 8 0.544 9.209 5.474 9.619 91 1 47 495.8 0.0145 115 24 0.547 9.619 9.416 5.474 92 1 47 495.8 0.0145 115 24 0.547 9.619 5.474 9.416 93 1 47 495.8 0.0145 115 24 0.547 5.474 9.619 9.416 94 1 66 984.1 0.0246 123 8 0.592 9.420 5.494 19.013 95 1 66 984.1 0.0246 127 8 0.601 5.494 9.420 19.013 96 1 51 300.4 0.0964 72 17 0.611 9.420 3.341 9.545 97 1 47 452.0 0.0230 115 27 0.666 9.416 10.091 4.758 98 1 47 452.0 0.0230 115 27 0.666 9.416 4.758 10.091 99 1 47 452.0 0.0230 115 27 0.666 10.091 9.416 4.758 100 1 47 452.0 0.0230 115 27 0.666 10.091 4.758 9.416 101 1 47 452.0 0.0230 115 27 0.666 4.758 9.416 10.091 102 1 47 452.0 0.0230 115 27 0.666 4.758 10.091 9.416 103 1 28 300.4 0.0964 90 17 0.683 9.420 9.545 3.341 104 1 38 484.9 0.0927 117 8 0.689 9.619 9.209 5.474 105 1 38 484.9 0.0927 125 8 0.712 9.619 5.474 9.209 106 1 64 984.1 0.0246 186 8 0.728 9.420 5.494 19.013 107 1 64 984.1 0.0246 206 9 0.807 5.494 9.420 19.013 108 1 66 735.9 0.0640 98 13 0.835 14.271 9.420 5.474 109 2 60 498.7 0.0676 181 10 0.846 9.305 5.462 9.813 110 1 66 735.9 0.0640 103 13 0.856 9.420 14.271 5.474 111 2 18 300.4 0.0953 159 22 1.021 9.545 9.420 3.341 112 1 66 991.7 0.0610 113 14 1.057 19.235 5.474 9.418 113 1 64 881.7 0.0495 151 14 1.060 9.420 11.021 8.493 114 2 18 300.4 0.0953 183 22 1.095 9.545 3.341 9.420 115 1 58 498.7 0.0807 162 17 1.099 9.813 9.305 5.462 116 1 58 498.7 0.0807 162 17 1.099 9.305 9.813 5.462 117 1 21 984.1 0.0236 293 13 1.120 5.494 9.420 19.013 118 1 66 991.7 0.0610 127 14 1.121 5.474 19.235 9.418 119 2 67 984.1 0.0236 332 13 1.192 9.420 5.494 19.013 120 1 64 991.7 0.0406 206 14 1.212 5.474 19.235 9.418 121 2 67 984.1 0.0236 348 13 1.220 5.494 9.420 19.013 122 1 66 1194.3 0.0625 115 17 1.294 13.195 13.455 6.727 123 1 21 1142.2 0.0262 238 19 1.356 7.195 18.693 8.493 124 1 191 1314.9 0.0262 170 28 1.479 10.909 12.758 125 2 67 991.7 0.0406 272 16 1.483 19.235 5.474 9.418 126 1 191 1473.7 0.0251 170 26 1.486 10.909 14.298 127 2 67 881.7 0.0495 252 18 1.541 11.021 9.420 8.493 128 2 67 881.7 0.0495 260 18 1.565 9.420 11.021 8.493 129 1 191 1479.4 0.0318 153 27 1.580 9.436 19.186 130 2 21 881.7 0.0307 373 20 1.628 11.021 9.420 8.493 131 2 67 991.7 0.0406 328 16 1.628 5.474 19.235 9.418 132 2 21 747.9 0.0488 363 18 1.693 9.160 16.476 4.955 133 5 62 498.7 0.0653 571 14 1.731 9.813 9.305 5.462 134 2 21 735.9 0.0640 357 17 1.806 9.420 14.271 5.474 135 1 21 1194.3 0.0610 222 19 1.877 13.195 13.455 6.727 136 1 21 1170.9 0.0564 280 19 2.023 4.758 28.249 8.713 137 5 62 498.7 0.0784 675 17 2.218 9.813 5.462 9.305 138 1 191 1466.2 0.0614 187 26 2.223 11.722 12.322 139 2 21 794.7 0.1223 370 20 2.674 8.493 16.982 5.510 [Pair 1/139] vol=213.1 ų, spg=136, dims= 4.757 9.419: 1 WP choices. WP #1: spg=136, count=4, dof=4, n_wps=4, wyckoff=[['8j', '4g'], ['4e'], ['2a']] ID 1-4: * 18 6 136 P42/mnm 3.63 8j 4g 4e 2a , vol=213.1 ų 0.954, -5.281, 0.008, 0.062 3.976, 0.998, 0.028, -0.1, 8.9s [best-energy-ok] ID 2-8: * 18 6 136 P42/mnm 3.63 8j 4g 4e 2a , vol=213.1 ų 0.949, -5.261, 0.003, 0.419 3.977, 0.998, 0.028, -0.1, 2.3s ID 3-19: * 18 6 136 P42/mnm 3.63 8j 4g 4e 2a , vol=213.1 ų 0.954, -5.281, 0.007, 0.091 3.980, 0.998, 0.028, -0.1, 2.4s ID 4-20: * 18 6 136 P42/mnm 3.63 8j 4g 4e 2a , vol=213.1 ų 0.953, -5.281, 0.006, 0.065 3.978, 0.998, 0.028, -0.1, 2.1s Metrics: Wr=3.9765, R2=0.9983, Chi2=0.0278, score=-0.0987, accepted=True, E=-5.2809, dE=0.0002 Final refinement results: Wr=3.9765, R2=0.9983, Chi2=0.0278 Best structure saved to 0510/cifs/Match_F6Fe2Li_136.cif Accepted solution: spg=136, Wr=3.9765, R2=0.9983, Chi2=0.0278, score=-0.0987, E=-5.2809, dE=0.0002, Good fit found for spg=136, but skipping early stop because only 4 structures have been explored [Pair 2/139] vol=213.1 ų, spg=53, dims= 9.418 4.756 4.757: 1 WP choices. WP #1: spg=53, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4g'], ['4f'], ['2a']] ID 5-3: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.502, -3.775, 0.075, 0.086 ID 6-5: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.427, -4.956, 0.070, 0.252 ID 7-8: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.434, -4.958, 0.068, 0.092 ID 8-9: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.434, -4.957, 0.068, 0.070 ID 9-10: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.426, -4.955, 0.071, 0.186 ID 10-11: * 18 8 53 Pmna 3.63 8i 4g 4f 2a , vol=213.1 ų 0.454, -3.653, 0.201, 0.079 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: 11m 02.7s 2) Structure inference: 1m 44.7s Total: 12m 47.3s Best solution: spg=136, Wr=3.9765, R2=0.9983, Chi2=0.0278, score=-0.0987, E=-5.2809, dE=0.0002, Return best result in spg=136. Best inferred-SG score observed: -0.0987