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MgSe2_205
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgSe2
Crystal Systemcubic
Input SG205
Solved SG205
R20.9966
Chi20.0675
Rwp/Wr5.71
Statusaccepted
Valid Structures10
Candidates3114
Total Time15m 47.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs1900
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1837 2 26 725.5 0.0256 604 22 4.562 5.478 5.832 22.709 1838 3 62 1145.6 0.0296 720 10 4.591 11.651 6.524 15.072 1839 3 62 1145.6 0.0296 720 10 4.591 15.072 6.524 11.651 1840 1 187 1131.0 0.0524 184 27 4.620 13.167 7.533 1841 3 58 895.3 0.0563 628 9 4.670 4.348 26.177 7.866 1842 3 58 895.3 0.0563 628 9 4.670 26.177 4.348 7.866 1843 3 55 671.7 0.0278 499 29 4.709 26.177 3.933 6.524 1844 3 55 671.7 0.0278 499 29 4.709 3.933 26.177 6.524 1845 2 51 671.7 0.0660 377 19 4.725 3.933 6.524 26.177 1846 2 177 1337.7 0.0573 154 27 4.766 11.799 11.094 1847 1 31 671.7 0.0660 384 19 4.768 3.933 26.177 6.524 1848 2 51 671.7 0.0660 389 19 4.799 6.524 3.933 26.177 1849 2 26 795.8 0.0570 672 10 4.799 6.524 26.021 4.688 1850 2 26 795.8 0.0570 672 10 4.799 6.524 4.688 26.021 1851 3 58 895.3 0.0563 676 9 4.846 7.866 26.177 4.348 1852 3 58 895.3 0.0563 676 9 4.846 26.177 7.866 4.348 1853 2 51 1202.3 0.0340 374 20 4.947 11.678 26.177 3.933 1854 4 62 671.7 0.0282 581 28 5.024 26.177 6.524 3.933 1855 1 187 1337.7 0.0573 176 27 5.095 11.799 11.094 1856 2 51 1202.3 0.0340 419 20 5.236 26.177 11.678 3.933 1857 2 57 729.8 0.0837 299 23 5.282 5.325 22.709 6.034 1858 5 58 725.5 0.0256 818 22 5.309 5.478 22.709 5.832 1859 5 58 725.5 0.0256 818 22 5.309 5.832 22.709 5.478 1860 5 58 725.5 0.0256 818 22 5.309 22.709 5.478 5.832 1861 5 58 725.5 0.0256 818 22 5.309 22.709 5.832 5.478 1862 3 58 671.7 0.0660 482 19 5.342 26.177 3.933 6.524 1863 3 58 671.7 0.0660 482 19 5.342 3.933 26.177 6.524 1864 2 57 729.8 0.0837 306 23 5.344 6.034 22.709 5.325 1865 1 186 1337.7 0.0573 198 27 5.404 11.799 11.094 1866 3 63 1202.3 0.0408 408 19 5.426 11.678 26.177 3.933 1867 2 57 729.8 0.0837 316 23 5.431 22.709 5.325 6.034 1868 2 57 729.8 0.0837 322 23 5.482 22.709 6.034 5.325 1869 3 186 795.2 0.0616 387 23 5.548 9.258 10.713 1870 2 51 1202.3 0.0340 475 20 5.575 26.177 3.933 11.678 1871 5 58 795.8 0.0570 912 10 5.591 26.021 4.688 6.524 1872 5 58 795.8 0.0570 912 10 5.591 4.688 26.021 6.524 1873 3 55 671.7 0.0660 547 19 5.691 26.177 6.524 3.933 1874 3 55 671.7 0.0660 547 19 5.691 6.524 26.177 3.933 1875 5 58 795.8 0.0570 956 10 5.724 6.524 26.021 4.688 1876 5 58 795.8 0.0570 956 10 5.724 26.021 6.524 4.688 1877 6 62 725.5 0.0256 958 22 5.745 22.709 5.478 5.832 1878 6 62 725.5 0.0256 958 22 5.745 22.709 5.832 5.478 1879 4 62 671.7 0.0660 581 19 5.865 3.933 6.524 26.177 1880 2 51 1202.3 0.0340 535 20 5.917 11.678 3.933 26.177 1881 6 62 795.8 0.0570 1068 10 6.050 26.021 6.524 4.688 1882 6 62 795.8 0.0570 1068 10 6.050 4.688 6.524 26.021 1883 4 62 671.7 0.0660 623 19 6.074 26.177 3.933 6.524 1884 6 62 795.8 0.0570 1120 10 6.196 6.524 4.688 26.021 1885 6 62 795.8 0.0570 1120 10 6.196 26.021 4.688 6.524 1886 2 26 671.7 0.0660 650 19 6.204 6.524 26.177 3.933 1887 1 187 1438.8 0.0560 232 29 6.219 18.702 4.750 1888 1 180 1438.8 0.0560 236 29 6.272 18.702 4.750 1889 2 26 671.7 0.0660 710 19 6.484 3.933 26.177 6.524 1890 2 26 671.7 0.0660 710 19 6.484 3.933 6.524 26.177 1891 3 55 729.8 0.0837 465 23 6.588 5.325 22.709 6.034 1892 3 55 729.8 0.0837 465 23 6.588 22.709 5.325 6.034 1893 2 160 1484.5 0.0652 528 12 6.668 10.137 16.680 1894 3 55 729.8 0.0837 481 23 6.700 6.034 22.709 5.325 1895 3 55 729.8 0.0837 481 23 6.700 22.709 6.034 5.325 1896 3 51 729.8 0.0837 515 23 6.933 5.325 6.034 22.709 1897 3 51 729.8 0.0837 519 23 6.960 6.034 5.325 22.709 1898 1 186 1331.3 0.0337 612 23 7.091 6.642 34.851 1899 6 62 729.8 0.0837 966 23 9.495 5.325 6.034 22.709 1900 6 62 729.8 0.0837 992 23 9.622 6.034 5.325 22.709 [Pair 1/1900] vol=277.2 ų, spg=205, dims= 6.520: 1 WP choices. WP #1: spg=205, count=2, dof=1, n_wps=2, wyckoff=[['4b'], ['8c']] ID 1-3: * 12 2 205 Pa-3 4.37 4b 8c , vol=277.2 ų 0.207, -3.174, 0.026, 0.203 ID 2-4: * 12 2 205 Pa-3 4.37 4b 8c , vol=277.2 ų 0.854, -3.093, 0.010, 0.253 5.710, 0.997, 0.067, -0.8, 9.6s [best-energy-ok] ID 3-5: * 12 2 205 Pa-3 4.37 4b 8c , vol=277.2 ų 0.854, -3.093, 0.010, 0.253 5.710, 0.997, 0.067, -0.8, 2.6s ID 4-6: * 12 2 205 Pa-3 4.37 4b 8c , vol=277.2 ų 0.207, -3.174, 0.026, 0.203 Metrics: Wr=5.7100, R2=0.9966, Chi2=0.0675, score=-0.8025, accepted=True, E=-3.0931, dE=0.0808 Final refinement results: Wr=5.7100, R2=0.9966, Chi2=0.0675 Best structure saved to 0510/cifs/Match_MgSe2_205.cif Accepted solution: spg=205, Wr=5.7100, R2=0.9966, Chi2=0.0675, score=-0.8025, E=-3.0931, dE=0.0808, Good fit found for spg=205, but skipping early stop because only 4 structures have been explored [Pair 2/1900] vol=138.7 ų, spg=84, dims= 4.612 6.520: 1 WP choices. WP #1: spg=84, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4j']] ID 5-2: * 6 4 84 P42/m 4.36 2d 4j , vol=138.7 ų 0.446, -2.721, 0.154, 0.092 ID 6-3: * 6 4 84 P42/m 4.36 2d 4j , vol=138.7 ų 0.687, -2.404, 0.103, 0.020 ID 7-4: * 6 4 84 P42/m 4.36 2d 4j , vol=138.7 ų 0.687, -2.404, 0.103, 0.020 ID 8-8: * 6 4 84 P42/m 4.36 2d 4j , vol=138.7 ų 0.446, -2.721, 0.154, 0.092 [Pair 3/1900] vol=277.3 ų, spg=127, dims= 6.520 6.523: 1 WP choices. WP #1: spg=127, count=1, dof=2, n_wps=4, wyckoff=[['4h'], ['4g', '2d', '2a']] ID 9-3: * 12 4 127 P4/mbm 4.36 4h 4g 2d 2a , vol=277.3 ų 0.153, -1.990, 0.234, 0.070 ID 10-4: * 12 4 127 P4/mbm 4.36 4h 4g 2d 2a , vol=277.3 ų 0.153, -1.990, 0.234, 0.070 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 29.5s 2) Structure inference: 1m 18.4s Total: 15m 47.9s Best solution: spg=205, Wr=5.7100, R2=0.9966, Chi2=0.0675, score=-0.8025, E=-3.0931, dE=0.0808, Return best result in spg=205. Best inferred-SG score observed: -0.8025