Back to search page
HZr_131
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
FormulaHZr
Crystal Systemtetragonal
Input SG131
Solved SG107
R20.9979
Chi20.0199
Rwp/Wr4.5543
Statusaccepted
Valid Structures10
Candidates162
Total Time6m 43.5s
Search Details
Phase 1 SGs84
Phase 2 Pairs93
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
42 1 148 490.9 0.1832 44 12 6.639 7.982 8.898 43 1 186 373.8 0.1412 42 22 6.784 11.556 3.232 44 1 161 627.9 0.0762 68 14 7.060 8.684 9.613 45 2 176 668.4 0.0046 348 27 7.303 14.750 3.548 46 1 147 237.1 0.2299 60 19 7.319 5.148 10.333 47 2 194 351.2 0.1178 50 27 7.363 8.625 5.451 48 1 186 420.8 0.2675 32 18 7.372 14.423 2.336 49 4 140 459.7 0.0753 108 14 7.577 9.184 5.451 50 2 186 406.9 0.1034 60 24 7.787 12.589 2.965 51 1 192 330.9 0.2208 36 29 8.070 9.442 4.286 52 2 141 703.9 0.0904 64 16 8.263 12.154 4.765 53 1 186 423.0 0.0414 112 30 8.373 8.191 7.280 54 2 194 330.9 0.2208 40 29 8.506 9.442 4.286 55 2 190 332.1 0.1124 148 13 8.548 3.466 31.925 56 1 186 351.2 0.1178 70 27 8.712 8.625 5.451 57 1 186 291.0 0.0674 290 12 8.798 3.393 29.199 58 2 194 291.0 0.0674 290 12 8.798 3.393 29.199 59 1 156 189.1 0.1404 272 12 9.208 3.552 17.305 60 2 141 574.9 0.1067 108 13 9.408 5.014 22.871 61 1 186 237.1 0.2299 100 19 9.448 5.148 10.333 62 1 157 237.1 0.2299 100 19 9.448 5.148 10.333 63 2 190 351.2 0.1178 84 27 9.543 8.625 5.451 64 2 166 627.9 0.0762 126 14 9.611 8.684 9.613 65 1 160 490.9 0.1832 96 12 9.807 7.982 8.898 66 2 176 625.9 0.0121 392 22 10.044 16.126 2.779 67 1 186 330.9 0.2208 56 29 10.065 9.442 4.286 68 2 190 341.5 0.1378 92 25 10.105 5.379 13.628 69 2 176 618.5 0.0249 200 25 10.108 5.960 20.103 70 2 159 291.0 0.0674 384 12 10.124 3.393 29.199 71 1 186 440.1 0.0348 224 24 10.124 5.875 14.721 72 1 160 627.9 0.0762 144 14 10.274 8.684 9.613 73 1 161 614.8 0.1883 96 11 10.660 5.984 19.825 74 2 186 377.8 0.0394 270 25 11.031 6.892 9.184 75 1 186 431.2 0.0561 176 27 11.378 6.466 11.909 76 2 190 344.7 0.1713 88 28 11.439 6.295 10.045 77 4 186 189.1 0.1404 420 12 11.442 3.552 17.305 78 2 194 344.7 0.1713 100 28 12.194 6.295 10.045 79 2 176 591.6 0.0352 200 30 12.397 6.759 14.952 80 2 190 330.9 0.2208 88 29 12.617 9.442 4.286 81 2 159 351.2 0.1178 156 27 13.005 8.625 5.451 82 2 159 332.1 0.1124 408 13 14.193 3.466 31.925 83 1 186 344.7 0.1713 140 28 14.428 6.295 10.045 84 2 159 341.5 0.1378 216 25 15.484 5.379 13.628 85 2 159 330.9 0.2208 156 29 16.799 9.442 4.286 86 2 159 344.7 0.1713 192 28 16.897 6.295 10.045 87 1 186 363.5 0.2180 224 19 17.140 5.060 16.394 88 2 166 614.8 0.1883 266 11 17.744 5.984 19.825 89 2 176 694.9 0.0435 308 30 18.155 12.589 5.063 90 2 176 663.9 0.1129 208 24 19.179 5.789 22.871 91 2 186 388.8 0.1765 360 26 23.993 5.902 12.888 92 2 176 691.2 0.0950 348 29 25.881 14.424 3.836 93 2 160 614.8 0.1883 570 11 25.975 5.984 19.825 [Pair 1/93] vol=52.9 ų, spg=139, dims= 3.247 5.014: 1 WP choices. WP #1: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2a']] ID 1-1: * 4 2 139 I4/mmm 5.79 2b 2a , vol=52.9 ų 0.963, -6.267, 0.044, 0.000 4.554, 0.998, 0.020, -0.3, 9.1s [best-energy-ok] Metrics: Wr=4.5543, R2=0.9979, Chi2=0.0199, score=-0.3289, accepted=True, E=-6.2667, dE=0.0000 Final refinement results: Wr=4.5543, R2=0.9979, Chi2=0.0199 Best structure saved to 0510/cifs/Match_HZr_139.cif Accepted solution: spg=139, Wr=4.5543, R2=0.9979, Chi2=0.0199, score=-0.3289, E=-6.2667, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 1 structures have been explored [Pair 2/93] vol=52.9 ų, spg=119, dims= 3.247 5.014: 1 WP choices. WP #1: spg=119, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 2-1: * 4 2 119 I-4m2 5.79 2d 2a , vol=52.9 ų 0.961, -6.317, 0.002, 0.000 11.028, 0.987, 0.117, -3.0, 2.0s [best-energy-ok] Metrics: Wr=11.0281, R2=0.9875, Chi2=0.1165, score=-2.9534, accepted=True, E=-6.3171, dE=0.0000 Final refinement results: Wr=11.0281, R2=0.9875, Chi2=0.1165 Best structure saved to 0510/cifs/Match_HZr_119.cif Accepted solution: spg=119, Wr=11.0281, R2=0.9875, Chi2=0.1165, score=-2.9534, E=-6.3171, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 2 structures have been explored [Pair 3/93] vol=52.9 ų, spg=107, dims= 3.247 5.014: 1 WP choices. WP #1: spg=107, count=5, dof=2, n_wps=2, wyckoff=[['2a'], ['2a']] ID 3-1: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.072 4.968, 0.997, 0.024, -0.5, 1.8s [best-energy-ok] ID 4-2: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.071 4.974, 0.997, 0.024, -0.5, 1.8s ID 5-3: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.072 4.968, 0.997, 0.024, -0.5, 2.0s ID 6-5: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.071 4.563, 0.998, 0.020, -0.3, 2.0s [best-energy-ok] ID 7-6: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.072 4.984, 0.997, 0.024, -0.5, 2.0s ID 8-7: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.071 4.563, 0.998, 0.020, -0.3, 2.4s [best-energy-ok] ID 9-8: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.071 4.563, 0.998, 0.020, -0.3, 2.0s [best-energy-ok] ID 10-9: * 4 4 107 I4mm 5.79 2a 2a , vol=52.9 ų 0.963, -6.282, 0.036, 0.072 4.968, 0.997, 0.024, -0.5, 2.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.5631, R2=0.9979, Chi2=0.0200, score=-0.3324, accepted=True, E=-6.2819, dE=0.0352 Early stop: excellent solution found. Final refinement results: Wr=4.5631, R2=0.9979, Chi2=0.0200 Best structure saved to 0510/cifs/Match_HZr_107.cif Accepted solution: spg=107, Wr=4.5631, R2=0.9979, Chi2=0.0200, score=-0.3324, E=-6.2819, dE=0.0352, Good fit found early: spg=107, R2=0.9979, Chi2=0.0200, dE_global=0.0352. Stopping search after pair 3/93 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 23.0s 2) Structure inference: 1m 20.5s Total: 6m 43.5s Best solution: spg=139, Wr=4.5543, R2=0.9979, Chi2=0.0199, score=-0.3289, E=-6.2667, dE=0.0504, Return best result in spg=139. Best inferred-SG score observed: -0.3289