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H3NO6Sr2_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH3NO6Sr2
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9983
Chi20.0283
Rwp/Wr3.9748
Statusaccepted
Valid Structures10
Candidates22
Total Time1h 20m 48.0s
Search Details
Phase 1 SGs64
Phase 2 Pairs12
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 31/64: spg=159 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 32/64: spg=157 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 33/64: spg=156 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 34/64: spg=150 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 35/64: spg=149 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 36/64: spg=147 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 37/64: spg=143 | Found 17 cell(s): vol=139.9–1424.9 ų Phase 1 — rank 38/64: spg=167 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 39/64: spg=166 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 40/64: spg=161 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 41/64: spg=160 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 42/64: spg=155 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 43/64: spg=148 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 44/64: spg=146 | Found 2 cell(s): vol=599.3–1258.8 ų Phase 1 — rank 45/64: spg=165 | Found 9 cell(s): vol=279.7–1374.7 ų Phase 1 — rank 46/64: spg=158 | Found 9 cell(s): vol=279.7–1374.7 ų Phase 1 — rank 47/64: spg=154 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 48/64: spg=153 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 49/64: spg=152 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 50/64: spg=151 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 51/64: spg=145 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 52/64: spg=144 | Found 7 cell(s): vol=419.6–1424.9 ų Phase 1 — rank 53/64: spg=139 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 54/64: spg=121 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 55/64: spg=119 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 56/64: spg=107 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 57/64: spg=97 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 58/64: spg=87 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 59/64: spg=82 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 60/64: spg=79 | Found 2 cell(s): vol=1046.0–1233.5 ų Phase 1 — rank 61/64: spg=122 | Found 1 cell(s): vol=1233.5 ų Phase 1 — rank 62/64: spg=109 | Found 1 cell(s): vol=1233.5 ų Phase 1 — rank 63/64: spg=98 | Found 1 cell(s): vol=1233.5 ų Phase 1 — rank 64/64: spg=80 | Found 1 cell(s): vol=1233.5 ų Phase 2: ranked 12 (cell, SPG) pair(s) from 64 seed SPG candidates. Volume range: 139.9–983.8 ų | Total candidates: 22 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 3 191 139.9 0.0004 18 0 0.009 6.704 3.593 2 2 189 139.9 0.0004 30 0 0.011 6.704 3.593 3 4 164 139.9 0.0004 54 0 0.015 6.704 3.593 4 3 156 139.9 0.0004 108 0 0.022 6.704 3.593 5 1 193 279.7 0.0004 19 9 0.041 6.704 7.186 6 1 187 279.7 0.0004 47 9 0.064 6.704 7.186 7 1 186 279.7 0.0004 60 9 0.073 6.704 7.186 8 1 164 279.7 0.0004 61 9 0.073 6.704 7.186 9 3 194 279.7 0.0004 66 9 0.076 6.704 7.186 10 1 151 419.6 0.0004 102 15 0.147 6.704 10.779 11 1 176 839.2 0.0004 189 19 0.313 11.612 7.186 12 1 176 983.8 0.0643 212 25 3.036 13.375 6.351 [Pair 1/12] vol=139.9 ų, spg=191, dims= 6.704 3.593: 3 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3g'], ['1b'], ['6l'], ['2c']] ID 1-4: * 12 3 191 P6/mmm 3.42 3g 1b 6l 2c , vol=139.9 ų 0.859, -3.842, 0.054, 0.090 27.660, 0.919, 1.372, -10.0, 33.7s [best-energy-ok] ID 2-5: * 12 3 191 P6/mmm 3.42 3g 1b 6l 2c , vol=139.9 ų 0.859, -3.842, 0.054, 0.090 27.660, 0.919, 1.372, -10.0, 27.0s Metrics: Wr=27.6597, R2=0.9186, Chi2=1.3716, score=-9.9603, accepted=False, E=-3.8425, dE=0.0000 Final refinement results: Wr=27.6597, R2=0.9186, Chi2=1.3716 Best structure saved to 0510/cifs/Match_H3NO6Sr2_191.cif WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3f'], ['1a'], ['6m'], ['2c']] ID 3-4: * 12 3 191 P6/mmm 3.42 3f 1a 6m 2c , vol=139.9 ų 0.869, -3.655, 0.028, 0.012 29.669, 0.906, 1.578, -10.8, 2.7s ID 4-5: * 12 3 191 P6/mmm 3.42 3f 1a 6m 2c , vol=139.9 ų 0.869, -3.655, 0.028, 0.012 29.669, 0.906, 1.578, -10.8, 2.4s WP #3: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3g'], ['1a'], ['6k'], ['2c']] ID 5-3: * 12 3 191 P6/mmm 3.42 3g 1a 6k 2c , vol=139.9 ų 0.865, -4.329, 0.026, 0.029 21.853, 0.949, 0.856, -7.5, 3.0s [best-energy-ok] ID 6-6: * 12 3 191 P6/mmm 3.42 3g 1a 6k 2c , vol=139.9 ų 0.865, -4.329, 0.026, 0.029 21.853, 0.949, 0.856, -7.5, 3.0s [best-energy-ok] Metrics: Wr=21.8526, R2=0.9492, Chi2=0.8561, score=-7.4885, accepted=False, E=-4.3291, dE=0.0000 Final refinement results: Wr=21.8526, R2=0.9492, Chi2=0.8561 Best structure saved to 0510/cifs/Match_H3NO6Sr2_191.cif [Pair 2/12] vol=139.9 ų, spg=189, dims= 6.704 3.593: 2 WP choices. WP #1: spg=189, count=1, dof=3, n_wps=5, wyckoff=[['3f'], ['1b'], ['3g', '3f'], ['2d']] ID 7-4: * 12 5 189 P-62m 3.42 3f 1b 3g 3f 2d , vol=139.9 ų 0.958, -5.838, 0.012, 0.081 3.975, 0.998, 0.028, -0.1, 1.9s [best-energy-ok] ID 8-5: * 12 5 189 P-62m 3.42 3f 1b 3g 3f 2d , vol=139.9 ų 0.901, -4.201, 0.040, 0.043 3.967, 0.998, 0.028, -0.1, 10.0s ID 9-13: * 12 5 189 P-62m 3.42 3f 1b 3g 3f 2d , vol=139.9 ų 0.958, -5.878, 0.005, 0.063 3.975, 0.998, 0.028, -0.1, 2.2s Metrics: Wr=3.9748, R2=0.9983, Chi2=0.0283, score=-0.0981, accepted=True, E=-5.8381, dE=0.0398 Final refinement results: Wr=3.9748, R2=0.9983, Chi2=0.0283 Best structure saved to 0510/cifs/Match_H3NO6Sr2_189.cif Accepted solution: spg=189, Wr=3.9748, R2=0.9983, Chi2=0.0283, score=-0.0981, E=-5.8381, dE=0.0398, Good fit found for spg=189, but skipping early stop because only 9 structures have been explored WP #2: spg=189, count=1, dof=3, n_wps=5, wyckoff=[['3f'], ['1b'], ['4h', '2e'], ['2d']] Accepted solution: spg=189, Wr=3.9748, R2=0.9983, Chi2=0.0283, score=-0.0981, E=-5.8381, dE=0.0398, Good fit found for spg=189, but skipping early stop because only 9 structures have been explored [Pair 3/12] vol=139.9 ų, spg=164, dims= 6.704 3.593: 4 WP choices. WP #1: spg=164, count=1, dof=4, n_wps=5, wyckoff=[['2d', '1a'], ['1b'], ['6i'], ['2d']] ID 10-4: * 12 6 164 P-3m1 3.42 2d 1a 1b 6i 2d , vol=139.9 ų 0.858, -3.739, 0.007, 0.308 51.869, 0.714, 4.823, -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: 2m 01.3s 2) Structure inference: 1h 18m 46.7s Total: 1h 20m 48.0s Best solution: spg=189, Wr=3.9748, R2=0.9983, Chi2=0.0283, score=-0.0981, E=-5.8381, dE=0.0398, Return best result in spg=189. Best inferred-SG score observed: -0.0981