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LiPmZn2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiPmZn2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9986
Chi20.0163
Rwp/Wr3.658
Statusaccepted
Valid Structures10
Candidates1187
Total Time10m 38.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs414
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
389 1 31 188.4 0.0804 52 28 4.282 3.443 6.880 7.952 390 1 31 188.4 0.0805 52 29 4.357 3.443 7.952 6.880 391 5 59 147.8 0.0858 136 14 4.526 4.867 3.819 7.952 392 5 59 147.8 0.0858 137 14 4.543 3.819 4.867 7.952 393 2 127 282.7 0.1071 32 28 4.614 4.869 11.928 394 7 123 141.4 0.1071 143 13 4.792 3.443 11.928 395 1 144 427.2 0.0100 168 27 4.937 7.952 7.800 396 2 194 427.2 0.1082 34 20 4.995 13.771 2.601 397 1 88 1156.8 0.0108 136 13 5.333 15.417 4.867 398 2 193 427.2 0.1082 52 19 6.029 13.771 2.601 399 5 59 188.4 0.0804 117 28 6.422 7.952 3.443 6.880 400 5 59 188.4 0.0804 121 28 6.531 3.443 7.952 6.880 401 5 59 188.4 0.0805 136 29 7.046 6.880 3.443 7.952 402 5 59 188.4 0.0805 139 29 7.123 3.443 6.880 7.952 403 2 107 1469.7 0.0052 384 13 7.528 14.610 6.885 404 2 191 427.2 0.1082 78 20 7.566 13.771 2.601 405 4 25 203.5 0.0965 204 19 7.872 6.165 7.952 4.150 406 2 182 427.2 0.1082 86 20 7.945 13.771 2.601 407 2 185 427.2 0.1082 98 19 8.277 13.771 2.601 408 4 25 203.5 0.0965 292 19 9.418 4.150 7.952 6.165 409 4 25 203.5 0.0965 324 19 9.921 6.165 4.150 7.952 410 1 166 1359.7 0.1032 100 10 10.856 23.856 2.759 411 2 167 1359.7 0.1032 186 10 14.805 23.856 2.759 412 1 161 1359.7 0.1032 192 10 15.042 23.856 2.759 413 1 148 1359.7 0.1032 192 10 15.042 23.856 2.759 414 2 107 1477.7 0.0825 406 14 24.345 14.199 7.330 [Pair 1/414] vol=326.0 ų, spg=225, dims= 6.882: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 5.76 4b 4a 8c , vol=326.0 ų 0.980, -2.570, 0.001, 0.000 3.666, 0.999, 0.016, 0.0, 8.4s [best-energy-ok] Metrics: Wr=3.6663, R2=0.9986, Chi2=0.0163, score=0.0282, accepted=True, E=-2.5701, dE=0.0000 Final refinement results: Wr=3.6663, R2=0.9986, Chi2=0.0163 Best structure saved to 0510/cifs/Match_LiPmZn2_225.cif Accepted solution: spg=225, Wr=3.6663, R2=0.9986, Chi2=0.0163, score=0.0282, E=-2.5701, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/414] vol=326.0 ų, spg=216, dims= 6.882: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 5.76 4d 4b 4c 4a , vol=326.0 ų 0.924, -2.518, 0.015, 0.000 16.207, 0.973, 0.319, -5.1, 1.9s [best-energy-ok] Metrics: Wr=16.2067, R2=0.9732, Chi2=0.3191, score=-5.0867, accepted=False, E=-2.5177, dE=0.0523 Final refinement results: Wr=16.2067, R2=0.9732, Chi2=0.3191 Best structure saved to 0510/cifs/Match_LiPmZn2_216.cif [Pair 3/414] vol=163.0 ų, spg=139, dims= 4.866 6.885: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 3-3: * 8 3 139 I4/mmm 5.76 2a 2b 4e , vol=163.0 ų 0.541, 1.873, 0.250, 0.064 ID 4-4: * 8 3 139 I4/mmm 5.76 2a 2b 4e , vol=163.0 ų 0.541, 1.873, 0.250, 0.091 ID 5-5: * 8 3 139 I4/mmm 5.76 2a 2b 4e , vol=163.0 ų 0.541, 1.873, 0.250, 0.091 ID 6-6: * 8 3 139 I4/mmm 5.76 2a 2b 4e , vol=163.0 ų 0.541, 1.873, 0.250, 0.064 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 7-1: * 8 2 139 I4/mmm 5.76 2b 2a 4d , vol=163.0 ų 0.979, -2.570, 0.001, 0.000 3.658, 0.999, 0.016, 0.0, 3.0s [best-energy-ok] Metrics: Wr=3.6580, R2=0.9986, Chi2=0.0163, score=0.0315, accepted=True, E=-2.5701, dE=0.0000 Final refinement results: Wr=3.6580, R2=0.9986, Chi2=0.0163 Best structure saved to 0510/cifs/Match_LiPmZn2_139.cif Accepted solution: spg=139, Wr=3.6580, R2=0.9986, Chi2=0.0163, score=0.0315, E=-2.5701, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 4/414] vol=72.9 ų, spg=47, dims= 4.866 6.885 2.176: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 8-1: * 4 3 47 Pmmm 6.44 1g 1d 1f 1a , vol=72.9 ų 0.294, -1.058, 0.161, 0.000 [Pair 5/414] vol=72.9 ų, spg=47, dims= 6.885 4.866 2.176: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 9-1: * 4 3 47 Pmmm 6.44 1g 1d 1f 1a , vol=72.9 ų 0.294, -1.058, 0.161, 0.000 [Pair 6/414] vol=81.5 ų, spg=47, dims= 6.885 4.867 2.433: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 10-1: * 4 3 47 Pmmm 5.76 1g 1d 1f 1a , vol=81.5 ų 0.384, -1.595, 0.082, 0.000 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: 9m 26.5s 2) Structure inference: 1m 12.4s Total: 10m 38.9s Best solution: spg=139, Wr=3.6580, R2=0.9986, Chi2=0.0163, score=0.0315, E=-2.5701, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.0315