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PmS2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPmS2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9985
Chi20.0241
Rwp/Wr3.7973
Statusaccepted
Valid Structures38
Candidates1189
Total Time23m 13.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs766
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
737 2 51 1047.7 0.0472 381 18 4.089 7.107 8.998 16.384 738 3 58 772.2 0.0569 500 16 4.099 8.451 16.384 5.577 739 3 58 772.2 0.0569 500 16 4.099 16.384 8.451 5.577 740 2 51 1047.7 0.0472 384 18 4.106 8.998 7.107 16.384 741 1 62 1173.2 0.0469 312 20 4.107 17.925 7.107 9.210 742 1 62 1173.2 0.0469 312 20 4.107 9.210 7.107 17.925 743 2 62 772.2 0.0419 375 30 4.242 8.451 5.577 16.384 744 1 62 1303.2 0.0388 528 13 4.262 16.392 2.802 28.372 745 4 63 1441.3 0.0511 793 6 4.337 32.767 5.577 7.888 746 1 82 1499.7 0.0960 231 13 4.344 11.571 11.202 747 2 51 1034.8 0.0581 321 21 4.360 8.676 16.384 7.280 748 3 62 946.1 0.0401 453 22 4.369 7.107 16.384 8.126 749 2 51 1034.8 0.0581 325 21 4.388 7.280 16.384 8.676 750 3 62 997.8 0.0206 717 23 4.412 10.920 5.577 16.384 751 3 62 997.8 0.0206 717 23 4.412 16.384 5.577 10.920 752 4 63 1441.3 0.0511 827 6 4.429 32.767 7.888 5.577 753 3 62 1047.5 0.0166 669 29 4.487 16.384 7.107 8.997 754 5 58 620.2 0.0899 884 9 4.499 14.087 16.384 2.687 755 5 58 620.2 0.0899 884 9 4.499 16.384 14.087 2.687 756 2 51 1034.8 0.0581 345 21 4.521 16.384 8.676 7.280 757 4 63 1441.4 0.0511 586 10 4.672 15.775 5.577 16.384 758 4 63 1441.3 0.0511 1063 6 5.021 5.577 32.767 7.888 759 4 63 1441.3 0.0511 1077 6 5.054 7.888 32.767 5.577 760 4 63 1441.4 0.0511 686 10 5.055 5.577 15.775 16.384 761 3 62 946.1 0.0401 645 22 5.213 16.384 8.126 7.107 762 3 62 946.1 0.0401 645 22 5.213 7.107 8.126 16.384 763 3 62 1047.7 0.0472 645 18 5.321 7.107 8.998 16.384 764 4 63 1441.4 0.0511 773 10 5.366 15.775 16.384 5.577 765 3 62 1047.7 0.0472 669 18 5.419 8.998 7.107 16.384 766 3 62 1034.8 0.0581 645 21 6.181 16.384 8.676 7.280 [Pair 1/766] vol=127.3 ų, spg=51, dims= 3.945 8.183 3.942: 2 WP choices. WP #1: spg=51, count=2, dof=3, n_wps=3, wyckoff=[['2f'], ['2f', '2e']] ID 1-3: * 6 6 51 Pmma 5.46 2f 2f 2e , vol=127.3 ų 0.322, -1.794, 0.268, 0.062 ID 2-8: * 6 6 51 Pmma 5.46 2f 2f 2e , vol=127.3 ų 0.290, -1.778, 0.268, 0.069 WP #2: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['2f', '2e']] [Pair 2/766] vol=127.2 ų, spg=123, dims= 3.943 8.182: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2h'], ['2g', '2g']] ID 3-8: * 6 5 123 P4/mmm 5.46 2h 2g 2g , vol=127.2 ų 0.522, -5.108, 0.089, 0.079 ID 4-15: * 6 5 123 P4/mmm 5.46 2h 2g 2g , vol=127.2 ų 0.522, -5.108, 0.089, 0.160 ID 5-20: * 6 5 123 P4/mmm 5.46 2h 2g 2g , vol=127.2 ų 0.522, -5.109, 0.089, 0.060 ID 6-22: * 6 5 123 P4/mmm 5.46 2h 2g 2g , vol=127.2 ų 0.522, -5.108, 0.089, 0.077 ID 7-23: * 6 5 123 P4/mmm 5.46 2h 2g 2g , vol=127.2 ų 0.522, -5.108, 0.089, 0.077 WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1c', '1b']] ID 8-3: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.669, -5.478, 0.055, 0.074 ID 9-4: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.669, -5.478, 0.054, 0.082 ID 10-5: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.671, -5.247, 0.022, 0.099 ID 11-8: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.669, -5.244, 0.022, 0.092 ID 12-11: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.669, -5.478, 0.054, 0.082 ID 13-13: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.668, -5.478, 0.054, 0.065 ID 14-14: * 6 4 123 P4/mmm 5.46 2h 2g 1c 1b , vol=127.2 ų 0.667, -5.246, 0.023, 0.083 [Pair 3/766] vol=127.2 ų, spg=129, dims= 3.943 8.182: 2 WP choices. WP #1: spg=129, count=2, dof=3, n_wps=3, wyckoff=[['2c'], ['2c', '2c']] ID 15-2: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.876, -5.593, 0.044, 0.085 50.514, 0.734, 4.259, -20.0, 10.0s [best-energy-ok] ID 16-3: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.894, -5.593, 0.039, 0.093 29.373, 0.910, 1.440, -10.7, 2.6s [best-energy-ok] ID 17-7: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.886, -5.594, 0.042, 0.079 27.047, 0.924, 1.221, -9.7, 2.9s [best-energy-ok] ID 18-8: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.908, -5.765, 0.005, 0.093 29.883, 0.907, 1.491, -10.9, 3.1s ID 19-9: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.908, -5.763, 0.006, 0.449 29.775, 0.908, 1.480, -10.8, 3.4s ID 20-10: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.402, -3.863, 0.081, 0.045 ID 21-12: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.863, -5.591, 0.048, 0.240 51.898, 0.719, 4.496, -20.6, 1.4s ID 22-13: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.878, -5.593, 0.044, 0.092 50.378, 0.736, 4.236, -19.9, 1.2s ID 23-18: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.568, -3.560, 0.056, 0.042 ID 24-19: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.908, -5.765, 0.005, 0.058 53.361, 0.703, 4.753, -21.2, 2.1s ID 25-20: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.908, -5.765, 0.005, 0.095 29.620, 0.909, 1.464, -10.8, 2.8s ID 26-21: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.885, -5.594, 0.042, 0.087 27.989, 0.918, 1.308, -10.1, 2.4s ID 27-24: * 6 5 129 P4/nmm 5.46 2c 2c 2c , vol=127.2 ų 0.893, -5.593, 0.039, 0.121 27.987, 0.918, 1.307, -10.1, 2.9s Metrics: Wr=27.0474, R2=0.9238, Chi2=1.2212, score=-9.6775, accepted=False, E=-5.5939, dE=0.1715 Final refinement results: Wr=27.0474, R2=0.9238, Chi2=1.2212 Best structure saved to 0510/cifs/Match_PmS2_129.cif WP #2: spg=129, count=70, dof=2, n_wps=3, wyckoff=[['2c'], ['2c', '2a']] ID 28-2: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.983, -6.012, 0.002, 0.260 3.797, 0.998, 0.024, -0.0, 2.1s [best-energy-ok] ID 29-3: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.981, -6.013, 0.003, 0.087 3.799, 0.998, 0.024, -0.0, 2.6s ID 30-5: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.810, -3.554, 0.123, 0.069 60.551, 0.618, 6.120, -24.5, 1.4s ID 31-6: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.983, -6.014, 0.003, 0.040 3.799, 0.998, 0.024, -0.0, 2.2s ID 32-8: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.982, -6.013, 0.003, 0.081 3.797, 0.998, 0.024, -0.0, 2.6s ID 33-9: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.982, -6.013, 0.003, 0.078 3.799, 0.998, 0.024, -0.0, 2.8s ID 34-12: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.982, -6.013, 0.003, 0.092 3.799, 0.998, 0.024, -0.0, 2.4s ID 35-13: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.982, -6.013, 0.003, 0.082 3.800, 0.998, 0.024, -0.0, 2.1s ID 36-14: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.981, -6.013, 0.003, 0.089 3.799, 0.998, 0.024, -0.0, 2.7s ID 37-15: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.983, -6.014, 0.003, 0.033 3.798, 0.998, 0.024, -0.0, 2.7s ID 38-16: * 6 4 129 P4/nmm 5.46 2c 2c 2a , vol=127.2 ų 0.809, -3.554, 0.125, 0.013 60.526, 0.618, 6.115, -24.5, 1.4s Metrics: Wr=3.7973, R2=0.9985, Chi2=0.0241, score=-0.0260, accepted=True, E=-6.0115, dE=0.0021 Early stop: excellent solution found. Final refinement results: Wr=3.7973, R2=0.9985, Chi2=0.0241 Best structure saved to 0510/cifs/Match_PmS2_129.cif Accepted solution: spg=129, Wr=3.7973, R2=0.9985, Chi2=0.0241, score=-0.0260, E=-6.0115, dE=0.0021, Good fit found early: spg=129, R2=0.9985, Chi2=0.0241, dE_global=0.0021. Stopping search after pair 3/766 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 21.4s 2) Structure inference: 12m 52.6s Total: 23m 13.9s Best solution: spg=129, Wr=3.7973, R2=0.9985, Chi2=0.0241, score=-0.0260, E=-6.0115, dE=0.0021, Return best result in spg=129. Best inferred-SG score observed: -0.0260