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Ba2Cu3O7Yb_47
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa2Cu3O7Yb
Crystal Systemorthorhombic
Input SG47
Solved SG47
R20.9912
Chi20.2138
Rwp/Wr9.179
Statusbest_result
Valid Structures20
Candidates33
Total Time27m 09.3s
Search Details
Phase 1 SGs62
Phase 2 Pairs22
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 36/62: spg=62 | Found 16 cell(s): vol=995.4–1432.9 ų Phase 1 — rank 37/62: spg=33 | Found 16 cell(s): vol=995.4–1432.9 ų Phase 1 — rank 38/62: spg=52 | Found 17 cell(s): vol=995.4–1432.9 ų Phase 1 — rank 39/62: spg=20 | Found 4 cell(s): vol=995.4–1492.5 ų Phase 1 — rank 40/62: spg=63 | Found 6 cell(s): vol=995.4–1492.5 ų Phase 1 — rank 41/62: spg=36 | Found 6 cell(s): vol=995.4–1492.5 ų Phase 1 — rank 42/62: spg=64 | Found 4 cell(s): vol=995.4–1415.2 ų Phase 1 — rank 43/62: spg=68 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 44/62: spg=66 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 45/62: spg=37 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 46/62: spg=69 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 47/62: spg=42 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 48/62: spg=22 | Found 1 cell(s): vol=1415.2 ų Phase 1 — rank 49/62: spg=73 | Found 3 cell(s): vol=1415.2 ų Phase 1 — rank 50/62: spg=72 | Found 5 cell(s): vol=1411.3–1415.2 ų Phase 1 — rank 51/62: spg=45 | Found 5 cell(s): vol=1411.3–1415.2 ų Phase 1 — rank 52/62: spg=71 | Found 21 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 53/62: spg=44 | Found 21 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 54/62: spg=24 | Found 4 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 55/62: spg=23 | Found 4 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 56/62: spg=74 | Found 11 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 57/62: spg=46 | Found 11 cell(s): vol=1401.8–1432.9 ų Phase 1 — rank 58/62: spg=12 | Found 20 cell(s): vol=517.7–1455.1 ų Phase 1 — rank 59/62: spg=8 | Found 20 cell(s): vol=517.7–1455.1 ų Phase 1 — rank 60/62: spg=5 | Found 20 cell(s): vol=517.7–1455.1 ų Phase 1 — rank 61/62: spg=15 | Found 3 cell(s): vol=827.3–1455.1 ų Phase 1 — rank 62/62: spg=9 | Found 3 cell(s): vol=827.3–1455.1 ų Phase 2: ranked 22 (cell, SPG) pair(s) from 62 seed SPG candidates. Volume range: 176.8–1415.2 ų | Total candidates: 33 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 47 176.8 0.0005 15 12 0.043 3.877 11.886 3.837 2 1 47 176.8 0.0005 15 12 0.043 11.886 3.877 3.837 3 1 25 176.8 0.0005 39 12 0.070 3.877 11.886 3.837 4 1 47 176.8 0.0005 55 12 0.083 3.877 3.837 11.886 5 1 25 176.8 0.0005 143 12 0.133 3.877 3.837 11.886 6 2 65 707.3 0.0002 175 12 0.218 7.752 7.676 11.886 7 1 69 1415.2 0.0008 86 8 0.286 23.766 7.754 7.680 8 1 69 1415.2 0.0008 102 8 0.311 7.754 23.766 7.680 9 2 65 707.6 0.0008 183 15 0.409 23.766 7.754 3.840 10 1 69 1415.2 0.0008 182 8 0.416 7.754 7.680 23.766 11 1 42 1415.2 0.0008 193 8 0.428 23.766 7.754 7.680 12 1 42 1415.2 0.0008 209 8 0.446 7.754 23.766 7.680 13 2 12 708.1 0.0010 386 9 0.503 7.681 7.754 12.497 72.070 14 2 65 707.6 0.0008 279 15 0.505 7.754 23.766 3.840 15 1 42 1415.2 0.0008 449 8 0.653 7.754 7.680 23.766 16 2 12 708.1 0.0012 522 10 0.663 24.994 7.754 3.841 72.070 17 2 12 706.3 0.0035 420 7 0.777 7.678 7.754 14.124 57.150 18 2 12 706.8 0.0041 377 8 0.831 7.681 23.737 3.877 89.950 19 2 12 706.9 0.0042 428 7 0.848 10.919 23.737 3.841 45.250 20 2 12 706.9 0.0046 411 8 0.911 7.681 23.737 5.459 45.250 21 2 12 706.3 0.0048 590 7 1.044 28.247 7.754 3.839 57.150 22 2 12 730.3 0.0220 369 11 1.896 7.963 7.681 11.999 84.320 [Pair 1/22] vol=176.8 ų, spg=47, dims= 3.877 11.886 3.837: 1 WP choices. WP #1: spg=47, count=3, dof=5, n_wps=8, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b'], ['1c']] [Pair 2/22] vol=176.8 ų, spg=47, dims= 11.886 3.877 3.837: 1 WP choices. WP #1: spg=47, count=3, dof=5, n_wps=8, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b'], ['1c']] [Pair 3/22] vol=176.8 ų, spg=25, dims= 3.877 11.886 3.837: 1 WP choices. WP #1: spg=25, count=1, dof=13, n_wps=13, wyckoff=[['1d', '1d'], ['1a', '1a', '1a'], ['1c', '1c', '1b', '1b', '1b', '1a', '1a'], ['1d']] [Pair 4/22] vol=176.8 ų, spg=47, dims= 3.877 3.837 11.886: 1 WP choices. WP #1: spg=47, count=3, dof=5, n_wps=8, wyckoff=[['2q'], ['2t', '1f'], ['2t', '2s', '2r', '1b'], ['1c']] ID 1-3: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.861, -4.839, 0.123, 0.084 71.349, 0.469, 12.920, -30.4, 9.3s [best-energy-ok] ID 2-4: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.612, -4.677, 0.103, 0.084 ID 3-6: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.991, -5.688, 0.002, 0.090 9.180, 0.991, 0.214, -2.2, 3.0s [best-energy-ok] ID 4-8: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.993, -5.687, 0.001, 0.088 9.179, 0.991, 0.214, -2.2, 2.9s [best-energy-ok] ID 5-10: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.986, -5.297, 0.040, 0.117 6.358, 0.996, 0.103, -1.1, 3.2s ID 6-13: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.584, -4.526, 0.092, 0.098 ID 7-15: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.991, -5.688, 0.002, 0.080 9.194, 0.991, 0.215, -2.2, 2.8s ID 8-20: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.991, -5.688, 0.002, 0.022 9.191, 0.991, 0.214, -2.2, 2.7s ID 9-22: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.987, -5.122, 0.068, 0.087 6.165, 0.996, 0.096, -1.0, 3.3s ID 10-24: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.857, -4.773, 0.074, 0.067 70.040, 0.488, 12.451, -29.8, 2.0s ID 11-27: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.983, -4.880, 0.104, 0.075 7.640, 0.994, 0.148, -1.6, 3.7s ID 12-29: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.589, -4.610, 0.062, 0.042 ID 13-30: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.989, -5.687, 0.003, 0.088 9.182, 0.991, 0.214, -2.2, 2.6s ID 14-31: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.992, -5.688, 0.002, 0.088 9.191, 0.991, 0.214, -2.2, 2.8s ID 15-37: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.615, -4.677, 0.102, 0.089 ID 16-38: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.983, -4.880, 0.102, 0.069 7.726, 0.994, 0.152, -1.6, 7.3s ID 17-39: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.992, -5.688, 0.002, 0.069 9.190, 0.991, 0.214, -2.2, 2.9s ID 18-42: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.987, -5.122, 0.067, 0.095 5.935, 0.996, 0.089, -0.9, 3.5s ID 19-47: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.988, -5.122, 0.067, 0.073 5.937, 0.996, 0.089, -0.9, 3.5s ID 20-51: * 13 8 47 Pmmm 7.05 2q 2t 1f 2t 2s 2r 1b 1c , vol=176.8 ų 0.986, -5.297, 0.040, 0.068 6.358, 0.996, 0.103, -1.1, 3.3s Metrics: Wr=9.1790, R2=0.9912, Chi2=0.2138, score=-2.2275, accepted=False, E=-5.6873, dE=0.0005 Final refinement results: Wr=9.1790, R2=0.9912, Chi2=0.2138 Best structure saved to 0510/cifs/Match_Ba2Cu3O7Yb_47.cif Excellent r2 fit (not strictly accepted: R2=0.9912, Chi2=0.2138, dE_global=0.0005) for spg=47. Will finish remaining WPs for pair 4, then stop. Stopping after pair 4/22 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 15.5s 2) Structure inference: 18m 53.8s Total: 27m 09.3s No acceptance; return best result in spg=47 Best inferred-SG score observed: -2.2275