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AuPm3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuPm3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9878
Chi20.1171
Rwp/Wr10.9517
Statusaccepted
Valid Structures10
Candidates845
Total Time27m 04.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs636
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
582 1 63 1472.9 0.0860 146 10 6.673 5.674 30.792 8.430 583 1 63 1472.9 0.0860 146 10 6.673 8.430 30.792 5.674 584 1 86 922.1 0.1012 152 14 6.713 18.070 2.824 585 1 145 738.6 0.0323 296 23 6.716 5.610 27.098 586 3 38 479.8 0.1001 177 24 6.716 10.264 5.798 8.061 587 1 149 982.3 0.0383 157 29 6.748 17.048 3.903 588 1 186 651.8 0.0568 226 22 6.766 5.190 27.939 589 3 38 479.8 0.0820 230 22 6.781 5.798 8.061 10.264 590 1 59 669.5 0.1450 96 25 6.910 6.928 20.528 4.707 591 1 143 749.8 0.0402 204 30 6.968 14.769 3.969 592 2 62 910.4 0.0957 239 10 7.004 5.357 17.238 9.858 593 2 62 910.4 0.0957 239 10 7.004 9.858 17.238 5.357 594 1 19 910.4 0.0957 248 10 7.135 5.357 9.858 17.238 595 1 33 910.4 0.0957 248 10 7.135 5.357 9.858 17.238 596 1 33 910.4 0.0957 248 10 7.135 5.357 17.238 9.858 597 1 33 910.4 0.0957 248 10 7.135 9.858 5.357 17.238 598 1 33 910.4 0.0957 248 10 7.135 9.858 17.238 5.357 599 1 33 910.4 0.0957 248 10 7.135 17.238 5.357 9.858 600 1 33 910.4 0.0957 248 10 7.135 17.238 9.858 5.357 601 1 36 1373.2 0.0440 284 11 7.181 11.160 26.140 4.707 602 1 36 1373.2 0.0440 284 11 7.181 11.160 4.707 26.140 603 2 165 1475.0 0.0200 261 22 7.204 21.536 3.672 604 2 165 1366.5 0.0396 295 12 7.281 25.672 2.394 605 1 164 787.8 0.0522 195 27 7.369 5.435 30.792 606 1 62 1373.2 0.0440 303 11 7.417 26.140 11.160 4.707 607 1 62 1373.2 0.0440 303 11 7.417 4.707 11.160 26.140 608 1 36 1373.2 0.0440 312 11 7.526 4.707 26.140 11.160 609 1 36 1373.2 0.0440 312 11 7.526 4.707 11.160 26.140 610 2 165 1328.5 0.0242 261 23 7.540 21.536 3.308 611 1 143 654.3 0.0764 204 24 7.557 14.769 3.464 612 1 143 738.6 0.0323 384 23 7.650 5.610 27.098 613 1 143 715.4 0.0540 204 30 7.660 10.375 7.674 614 2 62 910.4 0.0957 287 10 7.675 5.357 9.858 17.238 615 2 62 910.4 0.0957 287 10 7.675 17.238 9.858 5.357 616 1 145 749.8 0.0402 248 30 7.683 14.769 3.969 617 1 145 715.4 0.0540 216 30 7.882 10.375 7.674 618 1 62 1373.2 0.0440 345 11 7.914 26.140 4.707 11.160 619 1 62 1373.2 0.0440 345 11 7.914 11.160 4.707 26.140 620 1 62 1472.9 0.0860 207 10 7.946 5.674 30.792 8.430 621 1 62 1472.9 0.0860 207 10 7.946 8.430 30.792 5.674 622 2 62 910.4 0.0957 311 10 7.990 9.858 5.357 17.238 623 2 62 910.4 0.0957 311 10 7.990 17.238 5.357 9.858 624 1 36 1472.9 0.0860 224 10 8.265 30.792 5.674 8.430 625 1 36 1472.9 0.0860 224 10 8.265 30.792 8.430 5.674 626 1 143 651.8 0.0568 384 22 8.820 5.190 27.939 627 2 165 1328.8 0.0345 250 25 8.853 10.383 14.232 628 1 36 1472.9 0.0860 312 10 9.755 8.430 5.674 30.792 629 1 36 1472.9 0.0860 312 10 9.755 8.430 30.792 5.674 630 1 36 1472.9 0.0860 324 10 9.941 5.674 8.430 30.792 631 1 36 1472.9 0.0860 324 10 9.941 5.674 30.792 8.430 632 1 62 1472.9 0.0860 339 10 10.168 5.674 8.430 30.792 633 1 62 1472.9 0.0860 339 10 10.168 30.792 8.430 5.674 634 1 62 1472.9 0.0860 357 10 10.435 8.430 5.674 30.792 635 1 62 1472.9 0.0860 357 10 10.435 30.792 5.674 8.430 636 2 165 1443.2 0.0612 237 30 12.328 17.048 5.734 [Pair 1/636] vol=226.7 ų, spg=139, dims= 4.708 10.231: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] ID 1-3: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.226, -3.704, 0.052, 0.052 ID 2-4: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.226, -3.704, 0.052, 0.058 ID 3-5: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.441, -0.903, 0.135, 0.145 ID 4-8: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.441, -0.903, 0.135, 0.145 ID 5-9: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.226, -3.704, 0.052, 0.058 ID 6-10: * 8 3 139 I4/mmm 9.26 2b 4e 2a , vol=226.7 ų 0.226, -3.704, 0.052, 0.052 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] ID 7-1: * 8 2 139 I4/mmm 9.26 2a 4d 2b , vol=226.7 ų 0.986, -4.578, 0.001, 0.000 10.952, 0.988, 0.117, -2.9, 11.5s [best-energy-ok] Metrics: Wr=10.9517, R2=0.9878, Chi2=0.1171, score=-2.9223, accepted=True, E=-4.5785, dE=0.0000 Final refinement results: Wr=10.9517, R2=0.9878, Chi2=0.1171 Best structure saved to 0510/cifs/Match_AuPm3_139.cif Accepted solution: spg=139, Wr=10.9517, R2=0.9878, Chi2=0.1171, score=-2.9223, E=-4.5785, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 2/636] vol=226.7 ų, spg=131, dims= 4.707 10.232: 1 WP choices. WP #1: spg=131, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['4l', '2f']] ID 8-3: * 8 3 131 P42/mmc 9.26 2d 4l 2f , vol=226.7 ų 0.540, -3.096, 0.101, 0.034 ID 9-4: * 8 3 131 P42/mmc 9.26 2d 4l 2f , vol=226.7 ų 0.540, -3.096, 0.101, 0.034 [Pair 3/636] vol=156.7 ų, spg=47, dims= 12.814 4.383 2.790: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] [Pair 4/636] vol=156.7 ų, spg=47, dims= 4.383 12.814 2.790: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] [Pair 5/636] vol=226.7 ų, spg=51, dims= 4.707 10.223 4.711: 1 WP choices. WP #1: spg=51, count=2, dof=3, n_wps=4, wyckoff=[['2e'], ['2f', '2e', '2a']] ID 10-13: * 8 6 51 Pmma 9.26 2e 2f 2e 2a , vol=226.7 ų nan, -1.684, 0.000, 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: 14m 54.9s 2) Structure inference: 12m 09.8s Total: 27m 04.7s Best solution: spg=139, Wr=10.9517, R2=0.9878, Chi2=0.1171, score=-2.9223, E=-4.5785, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -2.9223