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Eu5Si3_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEu5Si3
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9986
Chi20.0205
Rwp/Wr3.6125
Statusaccepted
Valid Structures43
Candidates77
Total Time18m 13.4s
Search Details
Phase 1 SGs102
Phase 2 Pairs27
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 2: ranked 27 (cell, SPG) pair(s) from 102 seed SPG candidates. Volume range: 910.7–1055.9 ų | Total candidates: 77 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 87 911.5 0.0002 56 7 0.025 7.801 14.979 2 1 72 911.4 0.0002 35 12 0.025 7.800 7.801 14.979 3 4 140 911.5 0.0002 91 7 0.032 7.801 14.979 4 1 82 911.5 0.0002 98 7 0.033 7.801 14.979 5 1 118 911.5 0.0002 91 17 0.048 7.801 14.979 6 2 130 911.5 0.0002 112 17 0.053 7.801 14.979 7 1 85 911.5 0.0002 140 17 0.059 7.801 14.979 8 4 62 911.4 0.0002 434 12 0.088 7.800 14.979 7.801 9 4 62 911.4 0.0002 567 12 0.101 14.979 7.800 7.801 10 1 9 910.7 0.0024 240 4 0.112 16.879 7.807 7.777 62.700 11 4 15 910.7 0.0024 395 4 0.143 16.879 7.807 7.777 62.700 12 4 12 912.6 0.0023 530 7 0.207 11.030 11.034 9.312 53.640 13 4 12 910.7 0.0024 553 7 0.214 16.879 7.807 7.777 62.700 14 4 12 912.0 0.0031 518 6 0.215 11.021 14.999 7.794 45.060 15 3 5 910.7 0.0024 656 7 0.233 16.879 7.807 7.777 62.700 16 3 5 912.6 0.0023 708 7 0.239 11.030 11.034 9.312 53.640 17 3 5 912.0 0.0031 752 6 0.259 11.021 14.999 7.794 45.060 18 1 9 963.9 0.0382 264 7 0.462 12.296 14.999 7.230 46.290 19 1 9 1055.9 0.0411 256 7 0.490 7.565 9.306 16.392 66.210 20 4 62 913.1 0.0068 567 21 0.547 7.815 7.801 14.978 21 4 15 963.9 0.0382 466 7 0.613 12.296 14.999 7.230 46.290 22 4 15 1055.9 0.0411 429 7 0.634 7.565 9.306 16.392 66.210 23 4 12 1055.9 0.0383 573 8 0.756 7.565 9.306 16.392 66.210 24 4 12 963.9 0.0367 539 10 0.761 12.296 14.999 7.230 46.290 25 3 5 1055.9 0.0383 712 8 0.843 7.565 9.306 16.392 66.210 26 3 5 963.9 0.0367 772 10 0.911 12.296 14.999 7.230 46.290 27 4 62 1040.9 0.0163 843 20 0.989 17.776 3.539 16.544 [Pair 1/27] vol=911.5 ų, spg=87, dims= 7.801 14.979: 1 WP choices. WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '8h', '4d'], ['8h', '4e']] ID 1-3: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.333, -5.964, 0.100, 0.090 ID 2-4: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.322, -5.921, 0.175, 0.079 ID 3-23: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.397, -1.453, 0.013, 0.182 ID 4-37: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.402, -6.795, 0.002, 0.066 ID 5-38: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.327, -3.282, 0.001, 0.095 ID 6-43: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.322, -5.921, 0.174, 0.050 ID 7-49: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.317, -6.149, 0.109, 0.065 ID 8-50: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.323, -5.921, 0.174, 0.080 ID 9-56: * 32 9 87 I4/m 6.15 8h 8h 4d 8h 4e , vol=911.5 ų 0.298, -4.548, 0.198, 0.071 [Pair 2/27] vol=911.4 ų, spg=72, dims= 7.800 7.801 14.979: 1 WP choices. WP #1: spg=72, count=1, dof=5, n_wps=5, wyckoff=[['8j', '8g', '4b'], ['8j', '4a']] ID 10-3: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.470, -7.097, 0.061, 0.062 ID 11-4: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.470, -7.097, 0.061, 0.073 ID 12-5: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.441, -4.421, 0.011, 0.090 ID 13-6: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.521, -4.531, 0.010, 0.098 ID 14-8: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.469, -7.097, 0.061, 0.085 ID 15-9: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.502, -2.332, 0.132, 0.152 ID 16-10: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.430, -4.422, 0.009, 0.039 ID 17-12: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.481, -2.406, 0.143, 0.090 ID 18-14: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.489, -4.466, 0.009, 0.050 ID 19-15: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.408, -7.007, 0.057, 0.340 ID 20-19: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.469, -7.097, 0.061, 0.074 ID 21-20: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.430, -4.422, 0.009, 0.087 ID 22-24: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.488, -4.466, 0.009, 0.050 ID 23-25: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.520, -4.532, 0.010, 0.058 ID 24-28: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.470, -7.097, 0.060, 0.084 ID 25-29: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.403, -7.009, 0.057, 0.086 ID 26-30: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.520, -4.532, 0.010, 0.100 ID 27-31: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.490, -4.466, 0.009, 0.070 ID 28-33: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.353, -6.094, 0.081, 0.112 ID 29-35: * 32 8 72 Ibam 6.15 8j 8g 4b 8j 4a , vol=911.4 ų 0.489, -4.466, 0.008, 0.098 [Pair 3/27] vol=911.5 ų, spg=140, dims= 7.801 14.979: 4 WP choices. WP #1: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['16l', '4c'], ['8h', '4a']] ID 30-3: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.990, -8.965, 0.002, 0.070 5.488, 0.997, 0.047, -0.7, 11.7s [best-energy-ok] ID 31-4: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.581, -6.728, 0.016, 0.129 ID 32-5: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.987, -8.963, 0.002, 0.108 3.662, 0.999, 0.021, 0.0, 4.8s [best-energy-ok] ID 33-6: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.991, -8.965, 0.001, 0.081 3.613, 0.999, 0.021, 0.0, 3.4s [best-energy-ok] ID 34-8: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.990, -8.965, 0.002, 0.058 5.495, 0.997, 0.048, -0.7, 4.3s ID 35-9: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.989, -8.964, 0.002, 0.070 5.495, 0.997, 0.048, -0.7, 4.5s ID 36-13: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.565, -6.952, 0.043, 0.064 ID 37-14: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.425, -3.659, 0.060, 0.467 ID 38-15: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.990, -8.965, 0.002, 0.050 5.488, 0.997, 0.047, -0.7, 4.4s ID 39-17: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.989, -8.965, 0.002, 0.066 5.491, 0.997, 0.047, -0.7, 4.4s ID 40-20: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.991, -8.965, 0.002, 0.069 3.661, 0.999, 0.021, 0.0, 4.7s ID 41-22: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.991, -8.965, 0.001, 0.071 3.613, 0.999, 0.021, 0.0, 4.2s [best-energy-ok] ID 42-23: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.990, -8.965, 0.002, 0.060 5.494, 0.997, 0.048, -0.7, 4.3s ID 43-27: * 32 5 140 I4/mcm 6.15 16l 4c 8h 4a , vol=911.5 ų 0.565, -6.952, 0.043, 0.064 Metrics: Wr=3.6125, R2=0.9986, Chi2=0.0205, score=0.0488, accepted=True, E=-8.9652, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.6125, R2=0.9986, Chi2=0.0205 Best structure saved to 0510/cifs/Match_Eu5Si3_140.cif Accepted solution: spg=140, Wr=3.6125, R2=0.9986, Chi2=0.0205, score=0.0488, E=-8.9652, dE=0.0002, Good fit found early: spg=140, R2=0.9986, Chi2=0.0205, dE_global=0.0002. Stopping search after pair 3/27 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 20.0s 2) Structure inference: 10m 53.4s Total: 18m 13.4s Best solution: spg=140, Wr=3.6125, R2=0.9986, Chi2=0.0205, score=0.0488, E=-8.9652, dE=0.0002, Return best result in spg=140. Best inferred-SG score observed: 0.0488