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CdMn7O12_204
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdMn7O12
Crystal Systemcubic
Input SG204
Solved SG204
R20.9986
Chi20.0139
Rwp/Wr3.6431
Statusaccepted
Valid Structures10
Candidates24
Total Time13m 09.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs18
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 113/160: spg=118 | Found 11 cell(s): vol=211.7–905.6 ų Phase 1 — rank 114/160: spg=102 | Found 11 cell(s): vol=211.7–905.6 ų Phase 1 — rank 115/160: spg=138 | Found 6 cell(s): vol=423.4–1412.5 ų Phase 1 — rank 116/160: spg=133 | Found 6 cell(s): vol=423.4–905.6 ų Phase 1 — rank 117/160: spg=130 | Found 6 cell(s): vol=423.4–1412.5 ų Phase 1 — rank 118/160: spg=132 | Found 12 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 119/160: spg=116 | Found 12 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 120/160: spg=101 | Found 12 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 121/160: spg=135 | Found 7 cell(s): vol=423.4–905.6 ų Phase 1 — rank 122/160: spg=106 | Found 7 cell(s): vol=423.4–905.6 ų Phase 1 — rank 123/160: spg=126 | Found 6 cell(s): vol=361.0–905.6 ų Phase 1 — rank 124/160: spg=128 | Found 7 cell(s): vol=361.0–905.6 ų Phase 1 — rank 125/160: spg=104 | Found 7 cell(s): vol=361.0–905.6 ų Phase 1 — rank 126/160: spg=137 | Found 9 cell(s): vol=361.0–1412.5 ų Phase 1 — rank 127/160: spg=124 | Found 8 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 128/160: spg=103 | Found 8 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 129/160: spg=94 | Found 14 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 130/160: spg=90 | Found 14 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 131/160: spg=129 | Found 13 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 132/160: spg=86 | Found 13 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 133/160: spg=85 | Found 13 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 134/160: spg=96 | Found 12 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 135/160: spg=92 | Found 12 cell(s): vol=211.7–1412.5 ų Phase 1 — rank 136/160: spg=114 | Found 10 cell(s): vol=361.0–1412.5 ų Phase 1 — rank 137/160: spg=113 | Found 10 cell(s): vol=361.0–1412.5 ų Phase 1 — rank 138/160: spg=127 | Found 11 cell(s): vol=211.7–905.6 ų Phase 1 — rank 139/160: spg=117 | Found 11 cell(s): vol=211.7–905.6 ų Phase 1 — rank 140/160: spg=100 | Found 11 cell(s): vol=211.7–905.6 ų Phase 1 — rank 141/160: spg=125 | Found 10 cell(s): vol=211.7–905.6 ų Phase 1 — rank 142/160: spg=39 | Found 69 cell(s): vol=127.7–722.2 ų Phase 1 — rank 143/160: spg=67 | Found 67 cell(s): vol=127.7–722.2 ų Phase 1 — rank 144/160: spg=43 | Found 3 cell(s): vol=722.2 ų Phase 1 — rank 145/160: spg=70 | Found 3 cell(s): vol=722.2 ų Phase 1 — rank 146/160: spg=47 | Found 171 cell(s): vol=38.6–722.2 ų Phase 1 — rank 147/160: spg=25 | Found 88 cell(s): vol=38.6–722.2 ų Phase 1 — rank 148/160: spg=16 | Found 31 cell(s): vol=38.6–722.2 ų Phase 1 — rank 149/160: spg=17 | Found 74 cell(s): vol=47.3–722.2 ų Phase 1 — rank 150/160: spg=18 | Found 63 cell(s): vol=52.9–722.2 ų Phase 1 — rank 151/160: spg=59 | Found 122 cell(s): vol=52.9–722.2 ų Phase 1 — rank 152/160: spg=31 | Found 122 cell(s): vol=52.9–722.2 ų Phase 1 — rank 153/160: spg=51 | Found 118 cell(s): vol=52.9–722.2 ų Phase 1 — rank 154/160: spg=28 | Found 118 cell(s): vol=52.9–722.2 ų Phase 1 — rank 155/160: spg=26 | Found 73 cell(s): vol=52.9–722.2 ų Phase 1 — rank 156/160: spg=53 | Found 106 cell(s): vol=97.1–722.2 ų Phase 1 — rank 157/160: spg=30 | Found 106 cell(s): vol=97.1–722.2 ų Phase 1 — rank 158/160: spg=50 | Found 96 cell(s): vol=97.1–722.2 ų Phase 1 — rank 159/160: spg=55 | Found 100 cell(s): vol=97.1–722.2 ų Phase 1 — rank 160/160: spg=32 | Found 100 cell(s): vol=97.1–722.2 ų Phase 2: ranked 18 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 122.2–1020.5 ų | Total candidates: 24 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 1 204 423.2 0.0002 14 3 0.025 7.508 2 1 149 122.2 0.0002 39 9 0.034 6.130 3.754 3 1 149 154.5 0.0002 44 17 0.056 6.130 4.748 4 1 149 231.8 0.0002 50 13 0.065 10.617 2.374 5 1 149 270.7 0.0002 50 17 0.071 10.620 2.772 6 2 148 635.0 0.0001 130 6 0.072 10.617 6.504 7 1 146 635.0 0.0001 168 6 0.082 10.617 6.504 8 1 149 309.0 0.0002 58 14 0.083 12.260 2.374 9 1 149 231.8 0.0002 59 20 0.086 6.130 7.122 10 1 149 244.3 0.0002 59 21 0.088 6.130 7.508 11 1 149 309.0 0.0002 69 24 0.117 6.130 9.496 12 2 148 728.4 0.0002 190 6 0.158 18.390 2.487 13 2 148 695.3 0.0002 135 10 0.163 10.617 7.122 14 1 146 728.4 0.0002 232 6 0.175 18.390 2.487 15 2 140 846.7 0.0001 142 16 0.180 10.617 7.511 16 1 146 695.3 0.0002 176 10 0.186 10.617 7.122 17 2 140 847.0 0.0002 160 16 0.220 7.508 15.027 18 2 140 1020.5 0.0003 174 15 0.304 15.015 4.527 [Pair 1/18] vol=423.2 ų, spg=204, dims= 7.508: 1 WP choices. WP #1: spg=204, count=10, dof=2, n_wps=4, wyckoff=[['2a'], ['8c', '6b'], ['24g']] ID 1-1: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.094, 0.002, 0.137 3.645, 0.999, 0.014, 0.0, 10.6s [best-energy-ok] ID 2-3: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.081, 0.015, 0.381 3.863, 0.998, 0.016, -0.1, 2.2s ID 3-4: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.096, 0.000, 0.022 3.643, 0.999, 0.014, 0.0, 2.1s [best-energy-ok] ID 4-5: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.094, 0.002, 0.137 3.645, 0.999, 0.014, 0.0, 2.4s ID 5-6: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.094, 0.002, 0.137 3.645, 0.999, 0.014, 0.0, 2.4s ID 6-8: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.081, 0.015, 0.381 3.863, 0.998, 0.016, -0.1, 2.4s ID 7-9: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.081, 0.015, 0.381 3.863, 0.998, 0.016, -0.1, 2.7s ID 8-11: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.096, 0.000, 0.022 3.643, 0.999, 0.014, 0.0, 2.4s [best-energy-ok] ID 9-12: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.981, -7.081, 0.015, 0.381 3.863, 0.998, 0.016, -0.1, 2.4s ID 10-13: * 40 3 204 Im-3 5.41 2a 8c 6b 24g , vol=423.2 ų 0.958, -6.768, 0.008, 0.003 14.298, 0.979, 0.215, -4.3, 2.6s Metrics: Wr=3.6431, R2=0.9986, Chi2=0.0139, score=0.0379, accepted=True, E=-7.0962, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6431, R2=0.9986, Chi2=0.0139 Best structure saved to 0510/cifs/Match_CdMn7O12_204.cif Accepted solution: spg=204, Wr=3.6431, R2=0.9986, Chi2=0.0139, score=0.0379, E=-7.0962, dE=0.0000, Good fit found early: spg=204, R2=0.9986, Chi2=0.0139, dE_global=0.0000. Stopping search after pair 1/18 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 53.1s 2) Structure inference: 2m 16.6s Total: 13m 09.7s Best solution: spg=204, Wr=3.6431, R2=0.9986, Chi2=0.0139, score=0.0379, E=-7.0962, dE=0.0000, Return best result in spg=204. Best inferred-SG score observed: 0.0379