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MgPm2S4_122
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgPm2S4
Crystal Systemtetragonal
Input SG122
Solved SG122
R20.9976
Chi20.0986
Rwp/Wr4.7228
Statusaccepted
Valid Structures18
Candidates57
Total Time6m 37.8s
Search Details
Phase 1 SGs107
Phase 2 Pairs47
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 97/107: spg=27 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 98/107: spg=26 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 99/107: spg=25 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 100/107: spg=22 | Found 1 cell(s): vol=1211.8 ų Phase 1 — rank 101/107: spg=21 | Found 1 cell(s): vol=1211.8 ų Phase 1 — rank 102/107: spg=20 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 103/107: spg=19 | Found 1 cell(s): vol=1211.8 ų Phase 1 — rank 104/107: spg=18 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 105/107: spg=17 | Found 2 cell(s): vol=1211.8–1211.8 ų Phase 1 — rank 106/107: spg=16 | Found 1 cell(s): vol=1211.8 ų Phase 1 — rank 107/107: spg=43 | Found 1 cell(s): vol=1211.8 ų Phase 2: ranked 47 (cell, SPG) pair(s) from 107 seed SPG candidates. Volume range: 605.9–1212.1 ų | Total candidates: 57 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 1 122 605.9 0.0006 32 3 0.022 8.320 8.753 2 1 98 605.9 0.0006 32 3 0.022 8.320 8.753 3 1 109 605.9 0.0006 56 3 0.029 8.320 8.753 4 1 87 605.9 0.0006 56 3 0.029 8.320 8.753 5 1 68 1211.8 0.0003 90 1 0.029 11.764 11.767 8.753 6 1 68 1211.8 0.0003 90 1 0.029 11.764 8.753 11.767 7 1 68 1211.8 0.0003 90 1 0.029 8.753 11.764 11.767 8 1 43 1211.8 0.0003 98 1 0.030 11.764 11.767 8.753 9 2 139 605.9 0.0006 64 3 0.030 8.320 8.753 10 1 63 1211.8 0.0003 111 1 0.032 11.764 8.753 11.767 11 1 82 605.9 0.0006 72 3 0.032 8.320 8.753 12 1 63 1211.8 0.0003 123 1 0.034 11.764 11.767 8.753 13 1 63 1211.8 0.0003 126 1 0.034 8.753 11.764 11.767 14 1 50 1211.8 0.0003 188 1 0.042 11.764 8.753 11.767 15 1 50 1211.8 0.0003 191 1 0.042 11.764 11.767 8.753 16 1 50 1211.8 0.0003 191 1 0.042 8.753 11.764 11.767 17 1 20 1211.8 0.0003 199 1 0.043 11.764 8.753 11.767 18 1 20 1211.8 0.0003 202 1 0.044 11.764 11.767 8.753 19 1 61 1211.8 0.0003 210 1 0.044 11.764 11.767 8.753 20 1 60 1211.8 0.0003 210 1 0.044 11.764 11.767 8.753 21 1 61 1211.8 0.0003 210 1 0.044 11.764 8.753 11.767 22 1 61 1211.8 0.0003 210 1 0.044 8.753 11.764 11.767 23 1 60 1211.8 0.0003 210 1 0.044 11.764 8.753 11.767 24 1 60 1211.8 0.0003 210 1 0.044 8.753 11.764 11.767 25 1 126 605.9 0.0006 32 17 0.046 8.320 8.753 26 1 36 1211.8 0.0003 226 1 0.046 11.764 11.767 8.753 27 1 36 1211.8 0.0003 226 1 0.046 11.764 8.753 11.767 28 1 55 1211.8 0.0003 234 1 0.047 11.764 8.753 11.767 29 1 55 1211.8 0.0003 234 1 0.047 8.753 11.764 11.767 30 1 36 1211.8 0.0003 238 1 0.047 8.753 11.764 11.767 31 1 55 1211.8 0.0003 252 1 0.049 11.764 11.767 8.753 32 1 129 605.9 0.0006 40 17 0.051 8.320 8.753 33 1 123 605.9 0.0006 48 17 0.056 8.320 8.753 34 2 58 1211.8 0.0003 389 1 0.060 11.764 8.753 11.767 35 2 58 1211.8 0.0003 389 1 0.060 8.753 11.764 11.767 36 2 56 1211.8 0.0003 406 1 0.062 11.764 11.767 8.753 37 2 56 1211.8 0.0003 412 1 0.062 11.764 8.753 11.767 38 2 56 1211.8 0.0003 412 1 0.062 8.753 11.764 11.767 39 2 58 1211.8 0.0003 422 1 0.063 11.764 11.767 8.753 40 1 92 605.9 0.0006 80 17 0.072 8.320 8.753 41 1 84 605.9 0.0006 96 17 0.079 8.320 8.753 42 1 115 605.9 0.0006 104 17 0.082 8.320 8.753 43 2 91 605.9 0.0006 144 17 0.097 8.320 8.753 44 3 95 605.9 0.0006 216 17 0.119 8.320 8.753 45 1 114 1212.1 0.0007 231 15 0.176 8.320 17.511 46 1 86 1211.8 0.0006 210 21 0.183 11.766 8.753 47 1 86 1212.1 0.0007 231 19 0.195 8.320 17.511 [Pair 1/47] vol=605.9 ų, spg=122, dims= 8.320 8.753: 1 WP choices. WP #1: spg=122, count=30, dof=4, n_wps=3, wyckoff=[['4b'], ['8d'], ['16e']] ID 1-3: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.001, 0.079 4.821, 0.998, 0.103, -0.5, 14.1s [best-energy-ok] ID 2-6: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.002, 0.056 4.730, 0.998, 0.099, -0.4, 4.2s [best-energy-ok] ID 3-10: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.990, -5.754, 0.004, 0.086 4.731, 0.998, 0.099, -0.4, 4.4s ID 4-11: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.990, -5.755, 0.002, 0.083 4.821, 0.998, 0.103, -0.5, 4.8s ID 5-13: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.001, 0.081 4.821, 0.998, 0.103, -0.5, 4.8s ID 6-14: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.000, 0.065 4.728, 0.998, 0.099, -0.4, 4.0s [best-energy-ok] ID 7-15: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.989, -5.754, 0.002, 0.184 4.725, 0.998, 0.099, -0.4, 4.2s [best-energy-ok] ID 8-17: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.486, -3.967, 0.200, 0.091 ID 9-18: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.001, 0.066 4.723, 0.998, 0.099, -0.4, 3.9s [best-energy-ok] ID 10-19: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.990, -5.755, 0.002, 0.083 4.821, 0.998, 0.103, -0.5, 4.6s ID 11-23: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.003, 0.082 4.821, 0.998, 0.103, -0.5, 4.5s ID 12-25: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.486, -3.967, 0.199, 0.107 ID 13-26: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.001, 0.066 4.821, 0.998, 0.103, -0.5, 4.5s ID 14-27: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.990, -5.755, 0.001, 0.074 4.821, 0.998, 0.103, -0.5, 6.4s ID 15-28: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.002, 0.090 4.730, 0.998, 0.099, -0.4, 4.2s ID 16-29: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.738, -5.326, 0.108, 0.435 86.045, 0.219, 32.728, -40.6, 2.1s ID 17-30: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.991, -5.755, 0.003, 0.071 4.724, 0.998, 0.099, -0.4, 4.2s ID 18-31: * 28 6 122 I-42d 4.85 4b 8d 16e , vol=605.9 ų 0.990, -5.755, 0.003, 0.064 4.821, 0.998, 0.103, -0.5, 4.8s Metrics: Wr=4.7228, R2=0.9976, Chi2=0.0986, score=-0.4124, accepted=True, E=-5.7552, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.7228, R2=0.9976, Chi2=0.0986 Best structure saved to 0510/cifs/Match_MgPm2S4_122.cif Accepted solution: spg=122, Wr=4.7228, R2=0.9976, Chi2=0.0986, score=-0.4124, E=-5.7552, dE=0.0001, Good fit found early: spg=122, R2=0.9976, Chi2=0.0986, dE_global=0.0001. Stopping search after pair 1/47 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 15.2s 2) Structure inference: 5m 22.6s Total: 6m 37.8s Best solution: spg=122, Wr=4.7228, R2=0.9976, Chi2=0.0986, score=-0.4124, E=-5.7552, dE=0.0001, Return best result in spg=122. Best inferred-SG score observed: -0.4124