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P12Ru4Tb_204
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP12Ru4Tb
Crystal Systemcubic
Input SG204
Solved SG204
R20.9988
Chi20.0152
Rwp/Wr3.4169
Statusaccepted
Valid Structures10
Candidates58
Total Time25m 29.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs52
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 2: ranked 52 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 132.1–1134.8 ų | Total candidates: 58 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 2 123 132.1 0.0001 35 8 0.019 5.717 4.041 2 1 83 132.1 0.0001 40 8 0.020 5.717 4.041 3 1 81 132.1 0.0001 44 8 0.021 5.717 4.041 4 1 204 528.1 0.0003 16 2 0.023 8.083 5 2 229 528.1 0.0003 16 2 0.023 8.083 6 1 217 528.1 0.0003 24 2 0.028 8.083 7 2 139 528.3 0.0001 48 4 0.029 8.085 8.082 8 1 121 528.3 0.0001 56 4 0.031 8.085 8.082 9 2 123 264.1 0.0001 44 19 0.044 8.085 4.041 10 1 83 264.1 0.0001 40 22 0.045 5.717 8.082 11 1 81 264.1 0.0001 56 19 0.050 8.085 4.041 12 2 123 264.1 0.0001 55 22 0.053 5.717 8.082 13 1 83 264.1 0.0001 64 19 0.054 8.085 4.041 14 1 81 264.1 0.0001 68 22 0.059 5.717 8.082 15 2 139 564.8 0.0002 45 9 0.065 11.434 4.320 16 1 121 564.8 0.0002 56 9 0.073 11.434 4.320 17 1 61 1056.9 0.0001 240 1 0.073 8.088 11.430 11.434 18 1 61 1056.9 0.0001 240 1 0.073 11.430 8.088 11.434 19 1 61 1056.9 0.0001 240 1 0.073 11.430 11.434 8.088 20 1 59 528.4 0.0002 102 8 0.090 11.434 8.086 5.716 21 1 59 491.2 0.0004 103 4 0.090 16.160 11.434 2.658 22 1 86 528.3 0.0001 96 24 0.093 8.085 8.082 23 1 59 528.4 0.0002 111 8 0.093 8.086 11.434 5.716 24 1 59 528.4 0.0002 111 8 0.093 11.434 5.716 8.086 25 1 59 491.2 0.0004 118 4 0.097 11.434 16.160 2.658 26 1 85 528.3 0.0001 104 24 0.097 8.085 8.082 27 1 59 528.4 0.0002 129 8 0.101 5.716 11.434 8.086 28 1 59 528.4 0.0002 129 8 0.101 8.086 5.716 11.434 29 1 59 491.2 0.0004 130 4 0.101 16.160 2.658 11.434 30 1 59 528.4 0.0002 138 8 0.104 5.716 8.086 11.434 31 1 59 491.2 0.0004 160 4 0.113 11.434 2.658 16.160 32 1 59 491.2 0.0004 172 4 0.117 2.658 16.160 11.434 33 1 86 528.3 0.0001 104 29 0.120 11.434 4.041 34 1 59 491.2 0.0004 187 4 0.122 2.658 11.434 16.160 35 1 85 528.3 0.0001 108 29 0.123 11.434 4.041 36 1 162 792.5 0.0001 113 23 0.124 11.434 6.999 37 1 88 1056.6 0.0001 120 14 0.129 11.434 8.082 38 1 59 555.4 0.0014 111 4 0.160 16.183 11.434 3.002 39 1 59 555.4 0.0014 126 4 0.171 11.434 16.183 3.002 40 1 86 564.8 0.0002 104 29 0.172 11.434 4.320 41 1 85 564.8 0.0002 108 29 0.175 11.434 4.320 42 1 59 555.4 0.0014 135 4 0.177 16.183 3.002 11.434 43 1 59 555.4 0.0014 165 4 0.195 11.434 3.002 16.183 44 1 59 555.4 0.0014 174 4 0.201 3.002 16.183 11.434 45 1 59 555.4 0.0014 189 4 0.209 3.002 11.434 16.183 46 1 61 1134.8 0.0016 288 7 0.489 4.322 16.259 16.148 47 1 61 1134.8 0.0016 288 7 0.489 16.259 4.322 16.148 48 1 61 1134.8 0.0016 288 7 0.489 16.148 16.259 4.322 49 1 86 450.9 0.0619 100 16 1.142 11.438 3.447 50 1 85 450.9 0.0619 103 17 1.193 11.438 3.447 51 1 162 762.3 0.0244 162 22 1.515 6.600 20.208 52 1 162 876.3 0.0218 174 20 1.537 6.652 22.867 [Pair 1/52] vol=132.1 ų, spg=123, dims= 5.717 4.041: 2 WP choices. WP #1: spg=123, count=1, dof=5, n_wps=8, wyckoff=[['4i', '2h', '2h', '2f', '2e'], ['2g', '2g'], ['1c']] WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['4n', '4l', '4k'], ['2f', '1c', '1a'], ['1b']] [Pair 2/52] vol=132.1 ų, spg=83, dims= 5.717 4.041: 1 WP choices. WP #1: spg=83, count=1, dof=8, n_wps=5, wyckoff=[['4k', '4j', '4j'], ['4j'], ['1b']] [Pair 3/52] vol=132.1 ų, spg=81, dims= 5.717 4.041: 1 WP choices. WP #1: spg=81, count=2, dof=10, n_wps=7, wyckoff=[['4h', '4h', '2g', '2g'], ['2g', '2g'], ['1b']] [Pair 4/52] vol=528.1 ų, spg=204, dims= 8.083: 1 WP choices. WP #1: spg=204, count=33, dof=2, n_wps=3, wyckoff=[['24g'], ['8c'], ['2a']] ID 1-3: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.983, -6.912, 0.000, 0.111 3.417, 0.999, 0.015, 0.1, 11.3s [best-energy-ok] ID 2-4: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.792, -5.688, 0.187, 0.001 58.926, 0.644, 4.524, -23.5, 5.9s ID 3-5: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.983, -6.912, 0.000, 0.072 3.489, 0.999, 0.016, 0.1, 2.3s ID 4-8: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.805, -5.534, 0.117, 0.032 56.810, 0.669, 4.205, -22.6, 1.2s ID 5-11: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.792, -5.688, 0.187, 0.001 58.926, 0.644, 4.524, -23.5, 6.2s ID 6-13: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.983, -6.912, 0.000, 0.111 3.417, 0.999, 0.015, 0.1, 2.3s ID 7-15: * 34 3 204 Im-3 5.88 24g 8c 2a , vol=528.1 ų 0.983, -6.912, 0.000, 0.072 3.489, 0.999, 0.016, 0.1, 2.5s Metrics: Wr=3.4169, R2=0.9988, Chi2=0.0152, score=0.1284, accepted=True, E=-6.9123, dE=0.0001 Final refinement results: Wr=3.4169, R2=0.9988, Chi2=0.0152 Best structure saved to 0510/cifs/Match_P12Ru4Tb_204.cif Accepted solution: spg=204, Wr=3.4169, R2=0.9988, Chi2=0.0152, score=0.1284, E=-6.9123, dE=0.0001, Good fit found for spg=204, but skipping early stop because only 7 structures have been explored [Pair 5/52] vol=528.1 ų, spg=229, dims= 8.083: 2 WP choices. WP #1: spg=229, count=12, dof=1, n_wps=4, wyckoff=[['12e', '12d'], ['8c'], ['2a']] ID 8-3: * 34 2 229 Im-3m 5.88 12e 12d 8c 2a , vol=528.1 ų 0.854, -5.692, 0.055, 0.194 52.000, 0.722, 3.523, -20.4, 1.4s ID 9-4: * 34 2 229 Im-3m 5.88 12e 12d 8c 2a , vol=528.1 ų 0.854, -5.692, 0.055, 0.194 52.000, 0.722, 3.523, -20.4, 1.4s ID 10-5: * 34 2 229 Im-3m 5.88 12e 12d 8c 2a , vol=528.1 ų 0.853, -5.693, 0.056, 0.027 52.293, 0.719, 3.563, -20.6, 1.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 24.7s 2) Structure inference: 21m 04.9s Total: 25m 29.7s Best solution: spg=204, Wr=3.4169, R2=0.9988, Chi2=0.0152, score=0.1284, E=-6.9123, dE=0.0001, Return best result in spg=204. Best inferred-SG score observed: 0.1284