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KPd4Si4_79
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKPd4Si4
Crystal Systemtetragonal
Input SG79
Solved SG87
R20.9929
Chi20.1161
Rwp/Wr8.227
Statusaccepted
Valid Structures23
Candidates96
Total Time12m 16.0s
Search Details
Phase 1 SGs125
Phase 2 Pairs50
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 123/125: spg=73 | Found 24 cell(s): vol=932.4–1335.0 ų Phase 1 — rank 124/125: spg=72 | Found 26 cell(s): vol=932.4–1335.0 ų Phase 1 — rank 125/125: spg=45 | Found 26 cell(s): vol=932.4–1335.0 ų Phase 2: ranked 50 (cell, SPG) pair(s) from 125 seed SPG candidates. Volume range: 249.5–1328.4 ų | Total candidates: 96 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 87 332.1 0.0006 32 3 0.025 8.479 4.619 2 1 82 332.1 0.0006 40 3 0.028 8.479 4.619 3 1 79 332.1 0.0006 44 3 0.029 8.479 4.619 4 3 121 332.1 0.0006 56 3 0.033 8.479 4.619 5 4 139 332.1 0.0006 56 3 0.033 8.479 4.619 6 1 23 332.3 0.0005 40 6 0.034 8.485 8.479 4.619 7 2 42 664.6 0.0003 114 2 0.042 12.000 11.992 4.618 8 2 63 664.6 0.0003 126 2 0.045 12.000 4.618 11.992 9 1 36 664.6 0.0003 129 2 0.045 12.000 4.618 11.992 10 1 36 664.6 0.0003 129 2 0.045 12.000 11.992 4.618 11 1 58 664.6 0.0003 134 2 0.046 4.618 12.000 11.992 12 1 58 664.6 0.0003 134 2 0.046 12.000 4.618 11.992 13 1 55 664.6 0.0003 139 2 0.047 4.618 12.000 11.992 14 1 55 664.6 0.0003 139 2 0.047 12.000 4.618 11.992 15 1 137 332.1 0.0006 24 18 0.047 8.479 4.619 16 2 63 664.6 0.0003 142 2 0.047 4.618 12.000 11.992 17 2 42 664.6 0.0003 156 2 0.050 12.000 4.618 11.992 18 2 63 664.6 0.0003 168 2 0.052 12.000 11.992 4.618 19 1 58 664.6 0.0003 169 2 0.052 12.000 11.992 4.618 20 1 36 664.6 0.0003 169 2 0.052 4.618 12.000 11.992 21 1 31 332.3 0.0005 100 6 0.054 8.485 8.479 4.619 22 1 31 332.3 0.0005 100 6 0.054 8.479 4.619 8.485 23 1 55 664.6 0.0003 188 2 0.055 12.000 11.992 4.618 24 2 42 664.6 0.0003 204 2 0.057 4.618 12.000 11.992 25 1 31 332.3 0.0005 120 6 0.059 4.619 8.479 8.485 26 1 114 332.1 0.0006 40 18 0.061 8.479 4.619 27 1 86 332.1 0.0006 40 18 0.061 8.479 4.619 28 1 83 332.1 0.0006 64 18 0.077 8.479 4.619 29 2 94 332.1 0.0006 64 18 0.077 8.479 4.619 30 4 52 664.6 0.0003 404 2 0.080 12.000 11.992 4.618 31 4 52 664.6 0.0003 428 2 0.082 4.618 12.000 11.992 32 4 52 664.6 0.0003 460 2 0.085 12.000 4.618 11.992 33 6 62 664.6 0.0003 744 2 0.109 4.618 12.000 11.992 34 6 62 664.6 0.0003 772 2 0.111 12.000 11.992 4.618 35 6 62 664.6 0.0003 968 2 0.124 12.000 4.618 11.992 36 1 142 1328.4 0.0006 62 13 0.130 11.992 9.238 37 1 92 664.4 0.0008 108 23 0.180 8.484 9.231 38 2 123 498.5 0.0006 338 20 0.229 5.997 13.859 39 1 31 249.5 0.0306 183 11 0.426 4.310 23.995 2.412 40 1 31 249.5 0.0306 193 11 0.438 2.412 23.995 4.310 41 1 36 584.3 0.0278 135 14 0.602 8.117 12.003 5.997 42 2 63 584.3 0.0278 154 14 0.643 8.117 12.003 5.997 43 1 55 584.3 0.0276 165 16 0.707 8.117 12.003 5.997 44 1 55 584.3 0.0276 165 16 0.707 12.003 8.117 5.997 45 1 55 584.3 0.0194 144 29 0.762 12.003 5.997 8.117 46 1 55 584.3 0.0194 144 29 0.762 5.997 12.003 8.117 47 1 55 624.2 0.0278 259 18 0.970 8.619 24.141 3.000 48 1 55 624.2 0.0278 259 18 0.970 24.141 8.619 3.000 49 4 52 584.3 0.0187 412 28 1.249 12.003 5.997 8.117 50 6 62 584.3 0.0276 776 30 2.069 5.997 8.117 12.003 [Pair 1/50] vol=332.1 ų, spg=87, dims= 8.479 4.619: 1 WP choices. WP #1: spg=87, count=19, dof=4, n_wps=3, wyckoff=[['2a'], ['8h'], ['8h']] ID 1-1: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.691, -5.307, 0.000, 0.061 ID 2-2: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.682, -4.937, 0.009, 0.080 ID 3-3: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.982, -5.370, 0.004, 0.069 8.325, 0.993, 0.119, -1.9, 11.3s [best-energy-ok] ID 4-4: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.648, -4.472, 0.059, 0.023 ID 5-5: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.689, -5.307, 0.001, 0.092 ID 6-6: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.696, -5.307, 0.001, 0.078 ID 7-8: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.982, -5.370, 0.003, 0.084 8.227, 0.993, 0.116, -1.8, 4.2s [best-energy-ok] ID 8-9: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.726, 0.696, 0.082, 0.058 ID 9-10: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.694, -5.307, 0.001, 0.072 ID 10-11: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.490, -4.741, 0.051, 0.043 ID 11-12: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.982, -5.370, 0.004, 0.091 8.334, 0.993, 0.119, -1.9, 3.6s ID 12-13: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.981, -5.369, 0.004, 0.091 8.240, 0.993, 0.116, -1.8, 2.8s ID 13-15: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.691, -5.307, 0.000, 0.058 ID 14-18: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.515, -4.868, 0.026, 0.084 ID 15-19: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.704, -5.307, 0.000, 0.104 67.719, 0.522, 7.866, -27.9, 14.5s ID 16-20: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.981, -5.370, 0.004, 0.088 8.333, 0.993, 0.119, -1.9, 3.2s ID 17-22: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.979, -5.365, 0.005, 0.300 8.239, 0.993, 0.116, -1.8, 2.7s ID 18-23: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.666, -3.836, 0.254, 0.047 ID 19-26: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.511, -4.868, 0.029, 0.088 ID 20-27: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.648, -4.472, 0.059, 0.023 ID 21-28: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.982, -5.370, 0.004, 0.097 8.325, 0.993, 0.119, -1.9, 4.3s ID 22-30: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.982, -5.370, 0.003, 0.064 8.227, 0.993, 0.116, -1.8, 2.5s ID 23-31: * 18 6 87 I4/m 5.77 2a 8h 8h , vol=332.1 ų 0.703, -5.307, 0.001, 0.087 67.856, 0.520, 7.897, -27.9, 14.3s Metrics: Wr=8.2270, R2=0.9929, Chi2=0.1161, score=-1.8246, accepted=True, E=-5.3697, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=8.2270, R2=0.9929, Chi2=0.1161 Best structure saved to 0510/cifs/Match_KPd4Si4_87.cif Accepted solution: spg=87, Wr=8.2270, R2=0.9929, Chi2=0.1161, score=-1.8246, E=-5.3697, dE=0.0002, Good fit found early: spg=87, R2=0.9929, Chi2=0.1161, dE_global=0.0002. Stopping search after pair 1/50 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 14.3s 2) Structure inference: 4m 01.7s Total: 12m 16.0s Best solution: spg=87, Wr=8.2270, R2=0.9929, Chi2=0.1161, score=-1.8246, E=-5.3697, dE=0.0002, Return best result in spg=87. Best inferred-SG score observed: -1.8246