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PtSi3Sm_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPtSi3Sm
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9979
Chi20.0391
Rwp/Wr4.4584
Statusaccepted
Valid Structures24
Candidates18
Total Time5m 42.0s
Search Details
Phase 1 SGs71
Phase 2 Pairs9
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 41/71: spg=150 | Found 9 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 42/71: spg=149 | Found 9 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 43/71: spg=147 | Found 9 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 44/71: spg=143 | Found 9 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 45/71: spg=165 | Found 7 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 46/71: spg=158 | Found 7 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 47/71: spg=154 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 48/71: spg=153 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 49/71: spg=152 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 50/71: spg=151 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 51/71: spg=145 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 52/71: spg=144 | Found 6 cell(s): vol=731.0–1455.1 ų Phase 1 — rank 53/71: spg=139 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 54/71: spg=121 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 55/71: spg=119 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 56/71: spg=107 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 57/71: spg=97 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 58/71: spg=87 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 59/71: spg=82 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 60/71: spg=79 | Found 6 cell(s): vol=179.2–1451.8 ų Phase 1 — rank 61/71: spg=140 | Found 3 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 62/71: spg=120 | Found 3 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 63/71: spg=108 | Found 3 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 64/71: spg=142 | Found 2 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 65/71: spg=110 | Found 2 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 66/71: spg=122 | Found 3 cell(s): vol=717.3–1451.8 ų Phase 1 — rank 67/71: spg=109 | Found 3 cell(s): vol=717.3–1451.8 ų Phase 1 — rank 68/71: spg=98 | Found 3 cell(s): vol=717.3–1451.8 ų Phase 1 — rank 69/71: spg=80 | Found 3 cell(s): vol=717.3–1451.8 ų Phase 1 — rank 70/71: spg=141 | Found 2 cell(s): vol=717.3–1434.7 ų Phase 1 — rank 71/71: spg=88 | Found 2 cell(s): vol=717.3–1434.7 ų Phase 2: ranked 9 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 179.2–1434.7 ų | Total candidates: 18 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 2 119 179.2 0.0007 18 0 0.011 4.322 9.594 2 1 107 179.2 0.0007 36 0 0.015 4.322 9.594 3 1 119 717.3 0.0011 81 14 0.211 6.113 19.195 4 2 141 717.3 0.0011 88 14 0.220 6.113 19.195 5 3 87 717.3 0.0011 208 14 0.338 6.113 19.195 6 4 139 717.3 0.0011 226 14 0.352 6.113 19.195 7 1 88 1434.7 0.0008 175 16 0.410 8.644 19.200 8 2 166 1337.9 0.0147 148 8 0.852 13.653 8.288 9 2 194 731.0 0.0349 132 25 1.430 7.854 13.685 [Pair 1/9] vol=179.2 ų, spg=119, dims= 4.322 9.594: 2 WP choices. WP #1: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2a'], ['4e', '2c'], ['2d']] ID 1-1: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=179.2 ų 0.891, -5.078, 0.091, 0.076 61.281, 0.612, 7.380, -25.1, 8.0s [best-energy-ok] ID 2-5: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=179.2 ų 0.891, -5.078, 0.091, 0.073 61.243, 0.612, 7.371, -25.1, 1.4s [best-energy-ok] ID 3-8: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=179.2 ų 0.891, -5.078, 0.091, 0.073 61.243, 0.612, 7.371, -25.1, 1.3s ID 4-9: * 10 3 119 I-4m2 7.96 2a 4e 2c 2d , vol=179.2 ų 0.891, -5.078, 0.091, 0.076 61.281, 0.612, 7.380, -25.1, 1.4s Metrics: Wr=61.2428, R2=0.6124, Chi2=7.3711, score=-25.0528, accepted=False, E=-5.0779, dE=0.0000 Final refinement results: Wr=61.2428, R2=0.6124, Chi2=7.3711 Best structure saved to 0510/cifs/Match_PtSi3Sm_119.cif WP #2: spg=119, count=9, dof=1, n_wps=4, wyckoff=[['2d'], ['4e', '2c'], ['2a']] ID 5-1: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=179.2 ų 0.884, -5.994, 0.009, 0.039 60.050, 0.627, 7.087, -24.5, 1.2s [best-energy-ok] ID 6-5: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=179.2 ų 0.884, -5.994, 0.009, 0.038 60.049, 0.627, 7.087, -24.5, 1.4s [best-energy-ok] ID 7-8: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=179.2 ų 0.884, -5.994, 0.009, 0.038 60.049, 0.627, 7.087, -24.5, 1.4s ID 8-9: * 10 3 119 I-4m2 7.96 2d 4e 2c 2a , vol=179.2 ų 0.884, -5.994, 0.009, 0.039 60.050, 0.627, 7.087, -24.5, 1.2s Metrics: Wr=60.0493, R2=0.6273, Chi2=7.0866, score=-24.4960, accepted=False, E=-5.9943, dE=0.0000 Final refinement results: Wr=60.0493, R2=0.6273, Chi2=7.0866 Best structure saved to 0510/cifs/Match_PtSi3Sm_119.cif [Pair 2/9] vol=179.2 ų, spg=107, dims= 4.322 9.594: 1 WP choices. WP #1: spg=107, count=35, dof=4, n_wps=4, wyckoff=[['2a'], ['4b', '2a'], ['2a']] ID 9-1: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.987, -6.198, 0.002, 0.082 4.458, 0.998, 0.039, -0.3, 2.8s [best-energy-ok] ID 10-2: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.986, -6.198, 0.002, 0.078 5.275, 0.997, 0.055, -0.6, 2.2s ID 11-7: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.984, -6.198, 0.003, 0.081 5.274, 0.997, 0.055, -0.6, 2.1s ID 12-10: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.985, -6.198, 0.003, 0.053 5.274, 0.997, 0.055, -0.6, 2.2s ID 13-11: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.985, -6.198, 0.003, 0.053 4.470, 0.998, 0.039, -0.3, 1.9s ID 14-19: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.872, -5.355, 0.157, 0.079 5.322, 0.997, 0.056, -0.6, 2.1s ID 15-20: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.983, -6.198, 0.004, 0.096 5.274, 0.997, 0.055, -0.6, 2.1s ID 16-21: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.986, -6.198, 0.002, 0.056 4.466, 0.998, 0.039, -0.3, 2.4s ID 17-22: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.986, -6.198, 0.002, 0.055 5.275, 0.997, 0.055, -0.6, 2.0s ID 18-23: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.987, -6.198, 0.002, 0.082 5.275, 0.997, 0.055, -0.6, 2.2s ID 19-27: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.984, -6.198, 0.004, 0.095 4.474, 0.998, 0.039, -0.3, 1.8s ID 20-28: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.985, -6.198, 0.002, 0.075 4.470, 0.998, 0.039, -0.3, 2.3s ID 21-30: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.984, -6.198, 0.003, 0.050 5.274, 0.997, 0.055, -0.6, 2.2s ID 22-33: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.985, -6.198, 0.004, 0.074 4.474, 0.998, 0.039, -0.3, 2.0s ID 23-34: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.986, -6.198, 0.002, 0.071 4.461, 0.998, 0.039, -0.3, 1.9s ID 24-36: * 10 6 107 I4mm 7.96 2a 4b 2a 2a , vol=179.2 ų 0.985, -6.198, 0.003, 0.064 5.275, 0.997, 0.055, -0.6, 2.0s Metrics: Wr=4.4584, R2=0.9979, Chi2=0.0391, score=-0.2943, accepted=True, E=-6.1976, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.4584, R2=0.9979, Chi2=0.0391 Best structure saved to 0510/cifs/Match_PtSi3Sm_107.cif Accepted solution: spg=107, Wr=4.4584, R2=0.9979, Chi2=0.0391, score=-0.2943, E=-6.1976, dE=0.0002, Good fit found early: spg=107, R2=0.9979, Chi2=0.0391, dE_global=0.0002. Stopping search after pair 2/9 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 58.9s 2) Structure inference: 3m 43.1s Total: 5m 42.0s Best solution: spg=107, Wr=4.4584, R2=0.9979, Chi2=0.0391, score=-0.2943, E=-6.1976, dE=0.0002, Return best result in spg=107. Best inferred-SG score observed: -0.2943