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AcTe3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAcTe3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9987
Chi20.0123
Rwp/Wr3.6119
Statusaccepted
Valid Structures10
Candidates750
Total Time12m 15.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs565
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
527 3 38 517.6 0.0659 239 21 6.225 6.997 6.338 11.673 528 2 62 960.5 0.0153 417 22 6.386 24.447 2.957 13.286 529 1 19 1031.8 0.0234 280 23 6.565 6.642 6.639 23.401 530 1 33 1031.8 0.0234 280 23 6.565 6.642 6.639 23.401 531 1 33 1031.8 0.0234 280 23 6.565 6.642 23.401 6.639 532 1 33 1031.8 0.0234 280 23 6.565 23.401 6.642 6.639 533 1 19 1088.9 0.0254 256 23 6.670 11.673 16.158 5.773 534 1 33 1088.9 0.0254 256 23 6.670 11.673 16.158 5.773 535 1 33 1088.9 0.0254 256 23 6.670 16.158 11.673 5.773 536 1 33 1088.9 0.0254 256 23 6.670 5.773 16.158 11.673 537 2 62 1088.9 0.0254 256 23 6.670 5.773 16.158 11.673 538 1 33 1088.9 0.0254 256 23 6.670 5.773 11.673 16.158 539 2 62 1090.3 0.0152 348 26 6.714 5.773 8.070 23.401 540 2 62 1090.3 0.0152 348 26 6.714 23.401 8.070 5.773 541 2 62 1090.3 0.0152 366 26 6.885 8.070 5.773 23.401 542 2 62 1090.3 0.0152 366 26 6.885 23.401 5.773 8.070 543 2 62 1088.9 0.0262 256 25 7.028 11.673 16.158 5.773 544 1 33 1088.9 0.0262 256 25 7.028 16.158 5.773 11.673 545 1 33 1088.9 0.0262 256 25 7.028 11.673 5.773 16.158 546 2 62 1088.9 0.0254 286 23 7.050 5.773 11.673 16.158 547 1 62 1456.0 0.0632 204 12 7.293 6.639 23.346 9.394 548 1 62 1456.0 0.0632 204 12 7.293 9.394 23.346 6.639 549 2 62 1031.8 0.0234 349 23 7.330 6.642 6.639 23.401 550 2 62 1031.8 0.0234 349 23 7.330 23.401 6.642 6.639 551 2 62 1088.9 0.0262 286 25 7.429 16.158 11.673 5.773 552 1 36 1456.0 0.0632 212 12 7.435 23.346 6.639 9.394 553 1 36 1456.0 0.0632 212 12 7.435 23.346 9.394 6.639 554 2 62 1088.9 0.0254 322 23 7.481 16.158 5.773 11.673 555 2 62 1088.9 0.0254 322 23 7.481 11.673 5.773 16.158 556 1 164 1027.0 0.0591 174 25 7.785 6.707 26.365 557 1 36 1456.0 0.0632 268 12 8.359 9.394 6.639 23.346 558 1 36 1456.0 0.0632 268 12 8.359 9.394 23.346 6.639 559 1 36 1456.0 0.0632 280 12 8.544 6.639 23.346 9.394 560 1 36 1456.0 0.0632 280 12 8.544 6.639 9.394 23.346 561 1 62 1456.0 0.0632 288 12 8.665 6.639 9.394 23.346 562 1 62 1456.0 0.0632 288 12 8.665 23.346 9.394 6.639 563 1 62 1456.0 0.0632 306 12 8.932 23.346 6.639 9.394 564 1 62 1456.0 0.0632 306 12 8.932 9.394 6.639 23.346 565 1 149 1027.0 0.0591 230 25 8.951 6.707 26.365 [Pair 1/565] vol=514.7 ų, spg=69, dims= 6.639 11.671 6.643: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4a'], ['8f', '4b']] ID 1-1: * 16 3 69 Fmmm 7.87 4a 8f 4b , vol=514.7 ų 0.990, -4.268, 0.003, 0.000 3.614, 0.999, 0.012, 0.0, 13.6s [best-energy-ok] Metrics: Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, accepted=True, E=-4.2675, dE=0.0000 Final refinement results: Wr=3.6141, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_AcTe3_69.cif Accepted solution: spg=69, Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, E=-4.2675, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 1 structures have been explored [Pair 2/565] vol=514.7 ų, spg=69, dims= 6.639 6.643 11.671: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4a'], ['8f', '4b']] ID 2-1: * 16 3 69 Fmmm 7.87 4a 8f 4b , vol=514.7 ų 0.990, -4.268, 0.003, 0.000 3.614, 0.999, 0.012, 0.0, 4.6s [best-energy-ok] Metrics: Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, accepted=True, E=-4.2675, dE=0.0000 Final refinement results: Wr=3.6141, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_AcTe3_69.cif Accepted solution: spg=69, Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, E=-4.2675, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 2 structures have been explored [Pair 3/565] vol=514.7 ų, spg=69, dims= 11.671 6.639 6.643: 1 WP choices. WP #1: spg=69, count=1, dof=0, n_wps=3, wyckoff=[['4a'], ['8f', '4b']] ID 3-1: * 16 3 69 Fmmm 7.87 4a 8f 4b , vol=514.7 ų 0.990, -4.268, 0.003, 0.000 3.614, 0.999, 0.012, 0.0, 3.3s [best-energy-ok] Metrics: Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, accepted=True, E=-4.2675, dE=0.0000 Final refinement results: Wr=3.6141, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_AcTe3_69.cif Accepted solution: spg=69, Wr=3.6141, R2=0.9987, Chi2=0.0123, score=0.0499, E=-4.2675, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 3 structures have been explored [Pair 4/565] vol=514.7 ų, spg=65, dims= 6.639 6.643 11.671: 1 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4i'], ['4j', '4h', '4e']] [Pair 5/565] vol=257.2 ų, spg=139, dims= 4.694 11.673: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] ID 4-3: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.447, -3.898, 0.064, 0.061 ID 5-4: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.447, -3.898, 0.064, 0.061 ID 6-5: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.450, -3.896, 0.061, 0.304 ID 7-8: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.450, -3.896, 0.061, 0.304 ID 8-9: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.448, -3.898, 0.063, 0.023 ID 9-10: * 8 3 139 I4/mmm 7.87 2b 4e 2a , vol=257.2 ų 0.448, -3.898, 0.063, 0.023 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] ID 10-1: * 8 2 139 I4/mmm 7.87 2a 4d 2b , vol=257.2 ų 0.990, -4.268, 0.003, 0.000 3.612, 0.999, 0.012, 0.1, 2.1s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.6119, R2=0.9987, Chi2=0.0123, score=0.0508, accepted=True, E=-4.2675, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6119, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_AcTe3_139.cif Accepted solution: spg=139, Wr=3.6119, R2=0.9987, Chi2=0.0123, score=0.0508, E=-4.2675, dE=0.0000, Good fit found early: spg=139, R2=0.9987, Chi2=0.0123, dE_global=0.0000. Stopping search after pair 5/565 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 44.9s 2) Structure inference: 1m 30.9s Total: 12m 15.8s Best solution: spg=139, Wr=3.6119, R2=0.9987, Chi2=0.0123, score=0.0508, E=-4.2675, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.0508