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Hf4N3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHf4N3
Crystal Systemtetragonal
Input SG139
Solved SG121
R20.9878
Chi20.1192
Rwp/Wr10.9603
Statusaccepted
Valid Structures10
Candidates61
Total Time6m 13.5s
Search Details
Phase 1 SGs71
Phase 2 Pairs43
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 53/71: spg=139 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 54/71: spg=121 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 55/71: spg=119 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 56/71: spg=107 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 57/71: spg=97 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 58/71: spg=87 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 59/71: spg=82 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 60/71: spg=79 | Found 15 cell(s): vol=46.8–833.3 ų Phase 1 — rank 61/71: spg=110 | Found 6 cell(s): vol=187.3–833.3 ų Phase 1 — rank 62/71: spg=140 | Found 10 cell(s): vol=187.3–833.3 ų Phase 1 — rank 63/71: spg=120 | Found 10 cell(s): vol=187.3–833.3 ų Phase 1 — rank 64/71: spg=108 | Found 10 cell(s): vol=187.3–833.3 ų Phase 1 — rank 65/71: spg=98 | Found 9 cell(s): vol=187.3–833.3 ų Phase 1 — rank 66/71: spg=80 | Found 9 cell(s): vol=187.3–833.3 ų Phase 1 — rank 67/71: spg=122 | Found 8 cell(s): vol=187.3–833.3 ų Phase 1 — rank 68/71: spg=109 | Found 8 cell(s): vol=187.3–833.3 ų Phase 1 — rank 69/71: spg=141 | Found 6 cell(s): vol=187.3–436.2 ų Phase 1 — rank 70/71: spg=88 | Found 6 cell(s): vol=187.3–436.2 ų Phase 1 — rank 71/71: spg=142 | Found 5 cell(s): vol=187.3–436.2 ų Phase 2: ranked 43 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 142.3–610.4 ų | Total candidates: 61 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 1 121 187.3 0.0001 13 11 0.021 4.532 9.121 2 1 121 234.1 0.0001 11 12 0.021 7.166 4.560 3 2 139 234.1 0.0001 16 12 0.025 7.166 4.560 4 2 139 187.3 0.0001 36 11 0.034 4.532 9.121 5 2 141 374.7 0.0001 24 17 0.049 6.409 9.121 6 1 122 374.7 0.0001 27 17 0.052 6.409 9.121 7 1 122 374.6 0.0001 30 13 0.053 4.532 18.239 8 2 141 374.6 0.0001 40 13 0.061 4.532 18.239 9 1 109 374.7 0.0001 54 17 0.074 6.409 9.121 10 1 109 374.6 0.0001 84 13 0.089 4.532 18.239 11 1 166 251.7 0.0169 9 6 0.126 9.102 3.507 12 1 194 209.4 0.0434 10 18 0.290 5.571 7.794 13 2 160 251.7 0.0169 48 6 0.290 9.102 3.507 14 2 187 142.3 0.0425 24 11 0.292 3.215 15.898 15 2 187 162.9 0.0153 40 17 0.329 5.244 6.841 16 1 176 209.4 0.0434 20 18 0.410 5.571 7.794 17 2 176 610.4 0.0005 266 20 0.441 16.020 2.747 18 2 187 209.4 0.0434 40 18 0.580 5.571 7.794 19 1 147 251.7 0.0169 66 20 0.589 9.102 3.507 20 1 187 418.5 0.0308 40 24 0.820 5.568 15.588 21 1 144 251.7 0.0169 147 20 0.880 9.102 3.507 22 1 147 270.3 0.0478 106 12 0.923 3.712 22.653 23 1 147 327.6 0.0351 72 25 1.046 10.511 3.424 24 1 147 327.4 0.0447 82 18 1.051 5.244 13.751 25 2 176 568.4 0.0042 223 26 1.053 13.682 3.506 26 2 176 571.1 0.0081 176 28 1.270 6.409 16.054 27 1 187 387.0 0.1315 40 20 1.292 5.286 15.991 28 2 176 534.3 0.0154 190 19 1.368 5.266 22.246 29 1 147 315.7 0.0971 92 17 1.452 4.561 17.528 30 1 187 348.9 0.0723 96 19 1.460 12.110 2.748 31 1 144 327.4 0.0447 161 18 1.473 5.244 13.751 32 1 144 327.6 0.0351 161 25 1.564 10.511 3.424 33 1 187 339.9 0.1956 48 26 1.763 6.282 9.948 34 1 187 390.8 0.1248 56 29 1.798 7.202 8.699 35 2 159 418.5 0.0308 260 24 2.090 5.568 15.588 36 1 147 327.0 0.1861 70 28 2.121 9.064 4.595 37 2 159 348.9 0.0723 216 19 2.190 12.110 2.748 38 1 187 352.1 0.2226 88 23 2.412 11.477 3.086 39 2 176 535.8 0.0590 234 23 2.852 14.660 2.879 40 1 144 327.0 0.1861 154 28 3.146 9.064 4.595 41 2 159 387.0 0.1315 260 20 3.294 5.286 15.991 42 2 159 339.9 0.1956 204 26 3.635 6.282 9.948 43 2 159 352.1 0.2226 212 23 3.744 11.477 3.086 [Pair 1/43] vol=187.3 ų, spg=121, dims= 4.532 9.121: 1 WP choices. WP #1: spg=121, count=2, dof=2, n_wps=3, wyckoff=[['8i'], ['4d', '2b']] ID 1-3: * 14 4 121 I-42m 13.40 8i 4d 2b , vol=187.3 ų 0.976, -10.246, 0.267, 0.034 12.078, 0.985, 0.145, -3.4, 9.6s [best-energy-ok] ID 2-4: * 14 4 121 I-42m 13.40 8i 4d 2b , vol=187.3 ų 0.976, -10.246, 0.268, 0.041 11.009, 0.988, 0.120, -2.9, 2.3s [best-energy-ok] ID 3-8: * 14 4 121 I-42m 13.40 8i 4d 2b , vol=187.3 ų 0.977, -10.246, 0.268, 0.043 14.935, 0.977, 0.221, -4.6, 2.5s ID 4-11: * 14 4 121 I-42m 13.40 8i 4d 2b , vol=187.3 ų 0.976, -10.246, 0.268, 0.041 10.960, 0.988, 0.119, -2.9, 2.3s [best-energy-ok] ID 5-12: * 14 4 121 I-42m 13.40 8i 4d 2b , vol=187.3 ų 0.976, -10.246, 0.267, 0.034 12.078, 0.985, 0.145, -3.4, 2.1s Metrics: Wr=10.9603, R2=0.9878, Chi2=0.1192, score=-2.9262, accepted=True, E=-10.2464, dE=0.0000 Final refinement results: Wr=10.9603, R2=0.9878, Chi2=0.1192 Best structure saved to 0510/cifs/Match_Hf4N3_121.cif Accepted solution: spg=121, Wr=10.9603, R2=0.9878, Chi2=0.1192, score=-2.9262, E=-10.2464, dE=0.0000, Good fit found for spg=121, but skipping early stop because only 5 structures have been explored [Pair 2/43] vol=234.1 ų, spg=121, dims= 7.166 4.560: 1 WP choices. WP #1: spg=121, count=2, dof=2, n_wps=3, wyckoff=[['8i'], ['4d', '2b']] ID 6-3: * 14 4 121 I-42m 10.72 8i 4d 2b , vol=234.1 ų 0.906, -8.902, 0.036, 0.055 36.687, 0.863, 1.335, -13.6, 10.4s ID 7-4: * 14 4 121 I-42m 10.72 8i 4d 2b , vol=234.1 ų 0.906, -8.902, 0.036, 0.055 36.687, 0.863, 1.335, -13.6, 10.5s ID 8-5: * 14 4 121 I-42m 10.72 8i 4d 2b , vol=234.1 ų 0.906, -8.902, 0.036, 0.043 36.171, 0.867, 1.298, -13.4, 10.0s ID 9-6: * 14 4 121 I-42m 10.72 8i 4d 2b , vol=234.1 ų 0.306, -8.091, 0.041, 0.003 ID 10-7: * 14 4 121 I-42m 10.72 8i 4d 2b , vol=234.1 ų 0.306, -8.091, 0.042, 0.015 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: 4m 18.6s 2) Structure inference: 1m 54.9s Total: 6m 13.5s Best solution: spg=121, Wr=10.9603, R2=0.9878, Chi2=0.1192, score=-2.9262, E=-10.2464, dE=0.0000, Return best result in spg=121. Best inferred-SG score observed: -2.9262