Back to search page
Ar_194
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAr
Crystal Systemhexagonal
Input SG194
Solved SG63
R20.9952
Chi20.0456
Rwp/Wr6.0822
Statusaccepted
Valid Structures10
Candidates783
Total Time21m 11.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs577
Refined Structures5
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
534 1 58 956.8 0.0570 87 10 5.759 10.579 6.912 13.086 535 1 58 956.8 0.0570 87 10 5.759 10.579 13.086 6.912 536 1 58 956.8 0.0570 87 10 5.759 13.086 10.579 6.912 537 1 47 640.8 0.0514 68 22 5.778 6.912 7.821 11.854 538 2 62 725.7 0.0084 220 26 5.802 22.434 3.498 9.249 539 1 58 835.0 0.0396 102 14 5.880 11.823 3.404 20.745 540 1 58 835.0 0.0396 102 14 5.880 20.745 3.404 11.823 541 1 58 835.0 0.0396 102 14 5.880 3.404 11.823 20.745 542 1 58 835.0 0.0396 102 14 5.880 3.404 20.745 11.823 543 1 58 835.0 0.0396 102 14 5.880 11.823 20.745 3.404 544 1 58 835.0 0.0396 102 14 5.880 20.745 11.823 3.404 545 1 47 550.3 0.0774 87 15 5.951 6.912 3.302 24.112 546 1 47 640.8 0.0514 73 22 5.987 7.821 11.854 6.912 547 2 62 764.1 0.0173 163 20 6.033 19.567 9.790 3.989 548 2 62 764.1 0.0173 163 20 6.033 3.989 9.790 19.567 549 2 62 536.9 0.0175 186 25 6.041 19.045 4.011 7.028 550 1 47 640.8 0.0514 76 22 6.109 6.912 11.854 7.821 551 2 62 536.9 0.0175 186 27 6.269 7.028 4.011 19.045 552 1 19 550.3 0.0774 99 15 6.349 3.302 24.112 6.912 553 1 47 550.3 0.0774 102 15 6.444 3.302 6.912 24.112 554 1 143 856.7 0.0125 222 20 6.558 17.394 3.270 555 1 136 781.0 0.0571 65 23 6.645 13.845 4.074 556 2 62 764.1 0.0173 199 20 6.666 19.567 3.989 9.790 557 2 62 764.1 0.0173 199 20 6.666 9.790 3.989 19.567 558 1 58 875.3 0.0440 102 17 6.877 20.304 11.942 3.610 559 1 58 875.3 0.0440 102 17 6.877 20.304 3.610 11.942 560 1 58 875.3 0.0440 102 17 6.877 11.942 20.304 3.610 561 1 58 875.3 0.0440 102 17 6.877 11.942 3.610 20.304 562 1 58 875.3 0.0440 102 17 6.877 3.610 20.304 11.942 563 1 58 875.3 0.0440 102 17 6.877 3.610 11.942 20.304 564 3 65 550.3 0.0774 120 15 6.990 3.302 24.112 6.912 565 3 65 550.3 0.0774 120 15 6.990 24.112 3.302 6.912 566 2 62 640.8 0.0514 102 22 7.077 7.821 11.854 6.912 567 1 47 550.3 0.0774 129 15 7.247 6.912 24.112 3.302 568 1 47 550.3 0.0774 138 15 7.496 3.302 24.112 6.912 569 2 62 640.8 0.0514 126 22 7.866 11.854 7.821 6.912 570 2 62 640.8 0.0514 126 22 7.866 6.912 7.821 11.854 571 2 62 640.8 0.0514 132 22 8.051 7.821 6.912 11.854 572 2 62 550.3 0.0774 195 15 8.910 24.112 6.912 3.302 573 1 143 856.7 0.0251 168 30 9.153 9.755 10.396 574 2 62 550.3 0.0774 213 15 9.312 6.912 3.302 24.112 575 1 143 767.8 0.0322 198 27 9.876 15.110 3.883 576 1 143 808.3 0.0359 198 27 10.581 6.543 21.803 577 1 143 683.0 0.0646 198 23 11.395 15.111 3.454 [Pair 1/577] vol=90.1 ų, spg=191, dims= 3.989 6.538: 1 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=1, wyckoff=[['2d']] ID 1-1: * 2 2 191 P6/mmm 1.47 2d , vol=90.1 ų 0.412, -0.065, 0.000, 0.000 70.705, 0.347, 6.169, -29.0, 37.3s [best-energy-ok] Metrics: Wr=70.7054, R2=0.3469, Chi2=6.1688, score=-28.9955, accepted=False, E=-0.0650, dE=0.0000 Final refinement results: Wr=70.7054, R2=0.3469, Chi2=6.1688 Best structure saved to 0510/cifs/Match_Ar_191.cif [Pair 2/577] vol=90.1 ų, spg=194, dims= 3.989 6.538: 1 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=1, wyckoff=[['2d']] ID 2-1: * 2 2 194 P63/mmc 1.47 2d , vol=90.1 ų 0.851, -0.060, 0.001, 0.000 6.082, 0.995, 0.046, -0.9, 3.0s [best-energy-ok] Metrics: Wr=6.0822, R2=0.9952, Chi2=0.0456, score=-0.9492, accepted=True, E=-0.0602, dE=0.0048 Final refinement results: Wr=6.0822, R2=0.9952, Chi2=0.0456 Best structure saved to 0510/cifs/Match_Ar_194.cif Accepted solution: spg=194, Wr=6.0822, R2=0.9952, Chi2=0.0456, score=-0.9492, E=-0.0602, dE=0.0048, Good fit found for spg=194, but skipping early stop because only 2 structures have been explored [Pair 3/577] vol=90.1 ų, spg=164, dims= 3.989 6.538: 1 WP choices. WP #1: spg=164, count=2, dof=1, n_wps=1, wyckoff=[['2d']] ID 3-1: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.412, -0.065, 0.000, 0.000 70.705, 0.347, 6.169, -29.0, 21.5s [best-energy-ok] ID 4-2: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.412, -0.065, 0.000, 0.000 70.705, 0.347, 6.169, -29.0, 21.5s Refinement failed; continuing search without refined metrics. ID 5-3: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.805, -0.058, 0.000, 0.004 [refine-failed] Refinement failed; continuing search without refined metrics. ID 6-4: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.805, -0.058, 0.000, 0.004 [refine-failed] Refinement failed; continuing search without refined metrics. ID 7-5: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.805, -0.058, 0.000, 0.004 [refine-failed] Refinement failed; continuing search without refined metrics. ID 8-6: * 2 3 164 P-3m1 1.47 2d , vol=90.1 ų 0.805, -0.058, 0.000, 0.004 [refine-failed] Metrics: Wr=70.7054, R2=0.3469, Chi2=6.1688, score=-28.9955, accepted=False, E=-0.0650, dE=0.0000 Final refinement results: Wr=70.7054, R2=0.3469, Chi2=6.1688 Best structure saved to 0510/cifs/Match_Ar_164.cif [Pair 4/577] vol=180.2 ų, spg=63, dims= 6.912 3.989 6.536: 1 WP choices. WP #1: spg=63, count=28, dof=1, n_wps=1, wyckoff=[['4c']] Refinement failed; continuing search without refined metrics. ID 9-1: * 4 4 63 Cmcm 1.47 4c , vol=180.2 ų 0.816, -0.060, 0.001, 0.000 [refine-failed] ID 10-2: * 4 4 63 Cmcm 1.47 4c , vol=180.2 ų 0.460, -0.060, 0.000, 0.000 82.028, 0.121, 8.303, -34.3, 10.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=82.0283, R2=0.1210, Chi2=8.3027, score=-34.2904, accepted=False, E=-0.0601, dE=0.0049 Final refinement results: Wr=82.0283, R2=0.1210, Chi2=8.3027 Best structure saved to 0510/cifs/Match_Ar_63.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: 13m 42.7s 2) Structure inference: 7m 29.1s Total: 21m 11.8s Best solution: spg=194, Wr=6.0822, R2=0.9952, Chi2=0.0456, score=-0.9492, E=-0.0602, dE=0.0048, Return best result in spg=194. Best inferred-SG score observed: -0.9492