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Eu2IrPd3Si4_115
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEu2IrPd3Si4
Crystal Systemtetragonal
Input SG115
Solved SG115
R20.9985
Chi20.0154
Rwp/Wr3.8227
Statusaccepted
Valid Structures16
Candidates69
Total Time30m 24.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs44
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 151/160: spg=36 | Found 26 cell(s): vol=361.4–1451.9 ų Phase 1 — rank 152/160: spg=66 | Found 17 cell(s): vol=361.4–1446.6 ų Phase 1 — rank 153/160: spg=37 | Found 17 cell(s): vol=361.4–1446.6 ų Phase 1 — rank 154/160: spg=71 | Found 66 cell(s): vol=723.9–1460.5 ų Phase 1 — rank 155/160: spg=44 | Found 66 cell(s): vol=723.9–1460.5 ų Phase 1 — rank 156/160: spg=24 | Found 12 cell(s): vol=723.9–1460.5 ų Phase 1 — rank 157/160: spg=23 | Found 12 cell(s): vol=723.9–1460.5 ų Phase 1 — rank 158/160: spg=61 | Found 48 cell(s): vol=722.1–1460.5 ų Phase 1 — rank 159/160: spg=54 | Found 42 cell(s): vol=722.1–1460.5 ų Phase 1 — rank 160/160: spg=74 | Found 45 cell(s): vol=723.9–1460.5 ų Phase 2: ranked 44 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 180.7–723.9 ų | Total candidates: 69 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 1 127 361.5 0.0003 20 17 0.044 5.964 10.165 2 1 25 180.7 0.0002 40 26 0.046 10.166 4.216 4.215 3 2 115 180.8 0.0003 60 16 0.052 4.217 10.165 4 1 21 361.4 0.0004 30 16 0.057 5.965 5.960 10.164 5 1 25 180.7 0.0002 100 26 0.072 4.215 4.216 10.166 6 2 99 180.8 0.0003 160 16 0.085 4.217 10.165 7 1 28 361.4 0.0004 90 16 0.098 10.164 5.960 5.965 8 1 31 361.4 0.0004 100 16 0.104 10.164 5.960 5.965 9 1 28 361.4 0.0004 140 16 0.123 5.965 5.960 10.164 10 1 31 361.4 0.0004 150 16 0.127 5.960 10.164 5.965 11 1 31 361.4 0.0004 150 16 0.127 5.965 5.960 10.164 12 5 38 361.4 0.0004 255 16 0.166 10.164 5.960 5.965 13 1 58 723.3 0.0011 150 11 0.221 8.429 10.170 8.437 14 1 58 723.3 0.0011 150 11 0.221 10.170 8.429 8.437 15 2 63 723.3 0.0011 154 11 0.224 8.437 8.429 10.170 16 1 36 723.3 0.0011 160 11 0.228 8.437 8.429 10.170 17 3 62 723.3 0.0011 450 11 0.383 8.429 10.170 8.437 18 1 31 361.1 0.0089 80 25 0.391 20.295 4.220 4.216 19 3 62 723.3 0.0011 490 11 0.400 8.429 8.437 10.170 20 3 62 723.3 0.0011 490 11 0.400 10.170 8.437 8.429 21 1 28 361.1 0.0087 72 30 0.403 20.295 4.216 4.220 22 1 58 723.9 0.0030 130 20 0.413 5.967 5.965 20.340 23 2 63 723.9 0.0030 165 20 0.466 5.967 5.965 20.340 24 1 58 723.9 0.0030 190 20 0.500 5.965 20.340 5.967 25 1 58 723.9 0.0030 190 20 0.500 20.340 5.965 5.967 26 1 36 723.9 0.0030 210 20 0.525 5.967 5.965 20.340 27 1 36 722.1 0.0087 136 16 0.578 20.295 8.439 4.216 28 2 63 722.1 0.0087 148 16 0.603 20.295 8.439 4.216 29 1 31 361.1 0.0089 240 25 0.678 4.216 4.220 20.295 30 3 62 723.9 0.0030 350 20 0.678 5.965 20.340 5.967 31 1 28 361.1 0.0089 232 26 0.679 4.216 4.220 20.295 32 1 28 330.8 0.0367 116 21 0.732 10.170 12.644 2.572 33 1 28 350.0 0.0296 116 28 0.793 10.170 12.655 2.719 34 1 58 722.1 0.0087 144 30 0.804 8.439 4.216 20.295 35 1 58 722.1 0.0087 144 30 0.804 4.216 8.439 20.295 36 1 31 350.0 0.0296 140 28 0.871 10.170 12.655 2.719 37 3 62 723.9 0.0030 650 20 0.924 20.340 5.965 5.967 38 1 28 350.0 0.0308 200 25 1.002 2.719 10.170 12.655 39 1 28 350.0 0.0296 196 28 1.031 2.719 12.655 10.170 40 1 31 350.0 0.0296 220 28 1.092 2.719 12.655 10.170 41 1 58 706.7 0.0238 142 29 1.162 8.401 8.106 10.378 42 3 62 722.1 0.0087 400 28 1.295 8.439 20.295 4.216 43 3 62 722.1 0.0087 400 29 1.318 4.216 20.295 8.439 44 3 62 722.1 0.0087 720 29 1.768 8.439 4.216 20.295 [Pair 1/44] vol=361.5 ų, spg=127, dims= 5.964 10.165: 1 WP choices. WP #1: spg=127, count=3, dof=4, n_wps=5, wyckoff=[['4g'], ['2c'], ['4g', '2a'], ['8j']] [Pair 2/44] vol=180.7 ų, spg=25, dims= 10.166 4.216 4.215: 1 WP choices. WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1c', '1b'], ['1d'], ['1c', '1b', '1a'], ['1d', '1c', '1b', '1a']] [Pair 3/44] vol=180.8 ų, spg=115, dims= 4.217 10.165: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=7, wyckoff=[['2g'], ['1b'], ['1d', '1c', '1a'], ['2g', '2g']] ID 1-2: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.988, -7.513, 0.004, 0.087 3.834, 0.998, 0.015, -0.0, 10.6s [best-energy-ok] ID 2-7: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.858, -3.573, 0.048, 0.082 5.770, 0.997, 0.035, -0.8, 25.3s ID 3-13: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.873, -3.639, 0.061, 0.099 17.047, 0.970, 0.306, -5.4, 28.1s ID 4-15: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.611, -2.373, 0.125, 0.171 ID 5-16: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.923, -6.606, 0.093, 0.141 4.664, 0.998, 0.023, -0.4, 14.0s ID 6-19: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.988, -7.513, 0.004, 0.099 4.780, 0.998, 0.024, -0.4, 3.1s ID 7-20: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.988, -7.513, 0.004, 0.076 3.823, 0.999, 0.015, -0.0, 4.1s [best-energy-ok] ID 8-21: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.988, -7.513, 0.003, 0.096 4.781, 0.998, 0.024, -0.4, 3.0s ID 9-22: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.611, -2.373, 0.125, 0.171 ID 10-24: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.919, -6.778, 0.149, 0.075 10.141, 0.989, 0.108, -2.6, 22.9s ID 11-25: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.933, -6.613, 0.088, 0.138 7.822, 0.994, 0.064, -1.7, 12.2s ID 12-26: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.925, -6.790, 0.143, 0.092 6.004, 0.996, 0.038, -0.9, 25.8s ID 13-27: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.920, -6.790, 0.143, 0.074 8.287, 0.993, 0.072, -1.8, 29.2s ID 14-28: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.920, -6.778, 0.149, 0.083 12.886, 0.983, 0.175, -3.7, 23.7s ID 15-29: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.919, -6.778, 0.147, 0.067 7.679, 0.994, 0.062, -1.6, 26.0s ID 16-30: * 10 5 115 P-4m2 8.52 2g 1b 1d 1c 1a 2g 2g , vol=180.8 ų 0.920, -6.790, 0.143, 0.091 4.953, 0.997, 0.026, -0.5, 31.9s Metrics: Wr=3.8227, R2=0.9985, Chi2=0.0154, score=-0.0344, accepted=True, E=-7.5134, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8227, R2=0.9985, Chi2=0.0154 Best structure saved to 0510/cifs/Match_Eu2IrPd3Si4_115.cif Accepted solution: spg=115, Wr=3.8227, R2=0.9985, Chi2=0.0154, score=-0.0344, E=-7.5134, dE=0.0000, Good fit found early: spg=115, R2=0.9985, Chi2=0.0154, dE_global=0.0000. Stopping search after pair 3/44 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 36.8s 2) Structure inference: 21m 47.8s Total: 30m 24.7s Best solution: spg=115, Wr=3.8227, R2=0.9985, Chi2=0.0154, score=-0.0344, E=-7.5134, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: -0.0344