Back to search page
CuDySi_187
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
FormulaCuDySi
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.996
Chi20.0366
Rwp/Wr6.2255
Statusaccepted
Valid Structures10
Candidates221
Total Time4m 36.7s
Search Details
Phase 1 SGs93
Phase 2 Pairs40
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 93/93: spg=108 | Found 12 cell(s): vol=593.2–1388.6 ų Phase 2: ranked 40 (cell, SPG) pair(s) from 93 seed SPG candidates. Volume range: 56.7–846.7 ų | Total candidates: 221 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 9 187 56.7 0.0002 0 0 0.007 4.070 3.949 2 1 183 56.7 0.0002 9 0 0.020 4.070 3.949 3 12 194 113.3 0.0002 0 4 0.021 4.070 7.899 4 4 156 56.7 0.0002 36 0 0.040 4.070 3.949 5 6 191 170.0 0.0002 0 13 0.043 7.050 3.949 6 6 191 170.0 0.0010 0 9 0.067 4.071 11.844 7 3 191 113.3 0.0002 21 4 0.096 4.070 7.899 8 3 187 113.3 0.0002 42 4 0.136 4.070 7.899 9 3 186 113.3 0.0002 63 4 0.166 4.070 7.899 10 1 153 170.0 0.0010 12 9 0.232 4.071 11.844 11 3 156 113.3 0.0002 126 4 0.235 4.070 7.899 12 7 164 113.3 0.0002 126 4 0.235 4.070 7.899 13 3 157 170.0 0.0002 78 13 0.380 7.050 3.949 14 6 187 170.0 0.0002 90 13 0.408 7.050 3.949 15 1 145 170.0 0.0010 57 9 0.505 4.071 11.844 16 6 174 170.0 0.0002 168 13 0.557 7.050 3.949 17 3 194 340.0 0.0002 63 18 0.562 7.050 7.899 18 15 189 170.0 0.0002 210 13 0.623 7.050 3.949 19 3 174 226.7 0.0010 72 9 0.655 4.071 15.792 20 6 174 170.0 0.0010 96 9 0.655 4.071 11.844 21 3 174 226.6 0.0002 144 16 0.656 8.140 3.949 22 9 156 170.0 0.0002 243 13 0.670 7.050 3.949 23 10 164 226.6 0.0002 153 16 0.677 8.140 3.949 24 15 189 170.0 0.0010 120 9 0.732 4.071 11.844 25 6 187 170.0 0.0010 135 9 0.777 4.071 11.844 26 3 157 170.0 0.0010 156 9 0.835 4.071 11.844 27 6 190 340.0 0.0002 168 18 0.918 7.050 7.899 28 3 186 340.0 0.0002 189 18 0.974 7.050 7.899 29 9 194 226.7 0.0010 180 9 1.035 4.071 15.792 30 11 156 226.6 0.0002 396 16 1.089 8.140 3.949 31 3 186 453.3 0.0002 198 23 1.293 8.140 7.899 32 3 146 510.0 0.0008 249 8 1.557 7.051 11.844 33 1 175 680.3 0.0006 96 26 1.773 8.140 11.855 34 1 175 680.0 0.0010 84 25 1.976 7.051 15.792 35 9 156 170.0 0.0010 891 9 1.995 4.071 11.844 36 10 164 226.7 0.0010 765 9 2.135 4.071 15.792 37 1 175 680.3 0.0006 168 23 2.165 14.103 3.949 38 11 156 226.7 0.0010 1980 9 3.434 4.071 15.792 39 3 186 455.4 0.0202 594 5 6.835 4.079 31.609 40 3 120 846.7 0.0480 183 15 11.947 9.980 8.502 [Pair 1/40] vol=56.7 ų, spg=187, dims= 4.070 3.949: 9 WP choices. WP #1: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1f'], ['1d']] ID 1-1: * 3 2 187 P-6m2 7.45 1c 1f 1d , vol=56.7 ų 0.945, -3.034, 0.261, 0.000 11.842, 0.986, 0.132, -3.3, 12.6s [best-energy-ok] Metrics: Wr=11.8423, R2=0.9856, Chi2=0.1325, score=-3.2850, accepted=False, E=-3.0339, dE=0.0000 Final refinement results: Wr=11.8423, R2=0.9856, Chi2=0.1325 Best structure saved to 0510/cifs/Match_CuDySi_187.cif WP #2: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1c'], ['1d'], ['1f']] WP #3: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1c'], ['1d']] ID 2-1: * 3 2 187 P-6m2 7.45 1f 1c 1d , vol=56.7 ų 0.890, -2.670, 0.260, 0.000 39.779, 0.837, 1.495, -15.0, 8.9s WP #4: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1f'], ['1d'], ['1c']] WP #5: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1c'], ['1f']] ID 3-1: * 3 2 187 P-6m2 7.45 1d 1c 1f , vol=56.7 ų 0.562, -3.200, 0.195, 0.000 WP #6: spg=187, count=2, dof=0, n_wps=3, wyckoff=[['1d'], ['1f'], ['1c']] ID 4-1: * 3 2 187 P-6m2 7.45 1d 1f 1c , vol=56.7 ų 0.779, -3.803, 0.293, 0.000 58.422, 0.649, 3.224, -23.0, 3.6s [best-energy-ok] Metrics: Wr=58.4224, R2=0.6494, Chi2=3.2239, score=-23.0397, accepted=False, E=-3.8035, dE=0.0000 WP #7: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1e'], ['1d'], ['1b']] ID 5-1: * 3 2 187 P-6m2 7.45 1e 1d 1b , vol=56.7 ų 0.972, -3.657, 0.159, 0.000 16.751, 0.971, 0.265, -5.3, 9.2s WP #8: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1e'], ['1b']] ID 6-1: * 3 2 187 P-6m2 7.45 1d 1e 1b , vol=56.7 ų 0.976, -5.345, 0.003, 0.000 6.226, 0.996, 0.037, -1.0, 1.7s [best-energy-ok] Metrics: Wr=6.2255, R2=0.9960, Chi2=0.0366, score=-1.0035, accepted=True, E=-5.3449, dE=0.0000 Final refinement results: Wr=6.2255, R2=0.9960, Chi2=0.0366 Best structure saved to 0510/cifs/Match_CuDySi_187.cif Accepted solution: spg=187, Wr=6.2255, R2=0.9960, Chi2=0.0366, score=-1.0035, E=-5.3449, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 6 structures have been explored WP #9: spg=187, count=11, dof=0, n_wps=3, wyckoff=[['1d'], ['1b'], ['1e']] ID 7-1: * 3 2 187 P-6m2 7.45 1d 1b 1e , vol=56.7 ų 0.849, -4.197, 0.087, 0.000 12.681, 0.983, 0.152, -3.6, 9.6s Accepted solution: spg=187, Wr=6.2255, R2=0.9960, Chi2=0.0366, score=-1.0035, E=-5.3449, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 7 structures have been explored [Pair 2/40] vol=56.7 ų, spg=183, dims= 4.070 3.949: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1a'], ['1a']] [Pair 3/40] vol=113.3 ų, spg=194, dims= 4.070 7.899: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 8-1: * 6 2 194 P63/mmc 7.45 2d 2c 2b , vol=113.3 ų 0.441, -2.789, 0.289, 0.000 WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] ID 9-1: * 6 2 194 P63/mmc 7.45 2b 2d 2c , vol=113.3 ų 0.273, -2.816, 0.286, 0.000 WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']] ID 10-1: * 6 2 194 P63/mmc 7.45 2c 2a 2b , vol=113.3 ų 0.889, -2.673, 0.263, 0.000 19.427, 0.961, 0.356, -6.4, 10.0s 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: 2m 53.8s 2) Structure inference: 1m 42.9s Total: 4m 36.7s Best solution: spg=187, Wr=6.2255, R2=0.9960, Chi2=0.0366, score=-1.0035, E=-5.3449, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: -1.0035