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Al3LaO12Sr3Ta_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl3LaO12Sr3Ta
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9981
Chi20.0208
Rwp/Wr4.2148
Statusaccepted
Valid Structures42
Candidates8
Total Time47m 10.8s
Search Details
Phase 1 SGs80
Phase 2 Pairs2
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 55/80: spg=33 | Found 21 cell(s): vol=714.2–1487.4 ų Phase 1 — rank 56/80: spg=52 | Found 17 cell(s): vol=714.2–1487.4 ų Phase 1 — rank 57/80: spg=50 | Found 14 cell(s): vol=471.8–1428.0 ų Phase 1 — rank 58/80: spg=55 | Found 15 cell(s): vol=471.8–1481.2 ų Phase 1 — rank 59/80: spg=32 | Found 15 cell(s): vol=471.8–1481.2 ų Phase 1 — rank 60/80: spg=49 | Found 13 cell(s): vol=943.6–1487.4 ų Phase 1 — rank 61/80: spg=27 | Found 7 cell(s): vol=943.6–1481.2 ų Phase 1 — rank 62/80: spg=57 | Found 12 cell(s): vol=714.2–1481.2 ų Phase 1 — rank 63/80: spg=29 | Found 12 cell(s): vol=714.2–1481.2 ų Phase 1 — rank 64/80: spg=60 | Found 12 cell(s): vol=714.2–1487.4 ų Phase 1 — rank 65/80: spg=56 | Found 10 cell(s): vol=943.6–1487.4 ų Phase 1 — rank 66/80: spg=38 | Found 9 cell(s): vol=471.8–1427.3 ų Phase 1 — rank 67/80: spg=65 | Found 9 cell(s): vol=471.8–1427.3 ų Phase 1 — rank 68/80: spg=35 | Found 9 cell(s): vol=471.8–1427.3 ų Phase 1 — rank 69/80: spg=21 | Found 6 cell(s): vol=471.8–1427.3 ų Phase 1 — rank 70/80: spg=20 | Found 6 cell(s): vol=471.8–1427.3 ų Phase 1 — rank 71/80: spg=71 | Found 6 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 72/80: spg=44 | Found 6 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 73/80: spg=24 | Found 2 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 74/80: spg=23 | Found 2 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 75/80: spg=74 | Found 4 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 76/80: spg=46 | Found 4 cell(s): vol=943.6–1435.8 ų Phase 1 — rank 77/80: spg=72 | Found 1 cell(s): vol=943.6 ų Phase 1 — rank 78/80: spg=45 | Found 1 cell(s): vol=943.6 ų Phase 1 — rank 79/80: spg=61 | Found 3 cell(s): vol=1428.0 ų Phase 1 — rank 80/80: spg=54 | Found 4 cell(s): vol=1428.0–1481.2 ų Phase 2: ranked 2 (cell, SPG) pair(s) from 80 seed SPG candidates. Volume range: 471.8–943.6 ų | Total candidates: 8 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 4 38 471.8 0.0003 800 6 0.044 3.920 10.952 10.991 2 4 65 943.6 0.0003 700 6 0.058 10.952 10.991 7.839 [Pair 1/2] vol=471.8 ų, spg=38, dims= 3.920 10.952 10.991: 4 WP choices. WP #1: spg=38, count=1, dof=20, n_wps=13, wyckoff=[['4e', '2b'], ['2b'], ['4e', '4d', '4d', '4d', '4d', '2b', '2b'], ['4d', '2a'], ['2a']] ID 1-3: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.634, -6.018, 0.215, 0.100 ID 2-20: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.594, -6.347, 0.189, 0.074 ID 3-124: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.563, -6.122, 0.188, 0.069 ID 4-125: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.824, -6.252, 0.195, 0.073 62.285, 0.595, 4.534, -24.9, 51.4s [best-energy-ok] ID 5-183: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.477, -5.846, 0.225, 0.052 ID 6-236: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.662, -4.786, 0.166, 0.098 ID 7-308: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.666, -6.109, 0.190, 0.088 ID 8-349: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.771, -6.092, 0.177, 0.092 65.343, 0.554, 4.990, -26.3, 5.4s ID 9-421: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.613, -6.459, 0.145, 0.084 ID 10-502: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.967, -6.326, 0.146, 0.069 15.301, 0.976, 0.274, -4.7, 5.0s ID 11-592: * 40 23 38 Amm2 6.02 4e 2b 2b 4e 4d 4d 4d 4d 2b 2b 4d 2a 2a , vol=471.8 ų 0.520, -5.579, 0.236, 0.063 Metrics: Wr=62.2854, R2=0.5950, Chi2=4.5338, score=-24.9284, accepted=False, E=-6.2519, dE=0.2075 Final refinement results: Wr=62.2854, R2=0.5950, Chi2=4.5338 Best structure saved to 0510/cifs/Match_Al3LaO12Sr3Ta_38.cif WP #2: spg=38, count=1, dof=20, n_wps=13, wyckoff=[['4e', '2b'], ['2a'], ['4e', '4d', '4d', '4d', '4d', '2b', '2b'], ['4d', '2a'], ['2b']] ID 12-3: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.762, -5.867, 0.129, 0.078 ID 13-8: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.557, -5.940, 0.181, 0.085 ID 14-9: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.625, -5.909, 0.173, 0.080 ID 15-20: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.720, -5.605, 0.231, 0.061 ID 16-62: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.585, -6.087, 0.187, 0.236 ID 17-76: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.861, -5.981, 0.156, 0.076 64.575, 0.565, 4.873, -26.0, 3.6s ID 18-108: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.707, -5.918, 0.136, 0.088 ID 19-124: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.468, -5.927, 0.133, 0.099 ID 20-181: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.505, -5.826, 0.159, 0.089 ID 21-198: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.614, -5.651, 0.170, 0.072 ID 22-229: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.554, -5.926, 0.211, 0.080 ID 23-379: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.492, -5.561, 0.156, 0.097 ID 24-421: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.913, -5.539, 0.210, 0.076 19.607, 0.960, 0.449, -6.5, 16.9s ID 25-502: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.602, -6.040, 0.153, 0.088 ID 26-543: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.786, -5.984, 0.139, 0.094 73.441, 0.437, 6.303, -30.0, 1.8s ID 27-592: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.516, -5.460, 0.195, 0.087 ID 28-598: * 40 23 38 Amm2 6.02 4e 2b 2a 4e 4d 4d 4d 4d 2b 2b 4d 2a 2b , vol=471.8 ų 0.771, -5.786, 0.106, 0.076 WP #3: spg=38, count=1, dof=20, n_wps=13, wyckoff=[['4d', '2a'], ['2b'], ['4e', '4d', '4d', '4d', '4d', '2b', '2b'], ['4e', '2b'], ['2a']] ID 29-76: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.721, -7.339, 0.013, 0.088 84.673, 0.252, 8.379, -35.2, 4.1s [best-energy-ok] ID 30-140: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.721, -7.339, 0.011, 0.072 82.753, 0.285, 8.003, -34.3, 3.0s [best-energy-ok] ID 31-189: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.728, -7.408, 0.024, 0.077 85.008, 0.246, 8.445, -35.3, 4.7s ID 32-198: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.991, -7.218, 0.024, 0.084 4.761, 0.998, 0.026, -0.4, 6.2s ID 33-223: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.657, -6.546, 0.150, 0.077 ID 34-260: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.991, -7.218, 0.024, 0.084 5.818, 0.996, 0.040, -0.8, 5.1s ID 35-308: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.891, -7.101, 0.121, 0.100 6.168, 0.996, 0.044, -1.0, 5.1s ID 36-349: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.991, -7.627, 0.001, 0.073 4.215, 0.998, 0.021, -0.2, 4.4s [best-energy-ok] ID 37-379: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.771, -6.946, 0.079, 0.059 ID 38-395: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.991, -7.217, 0.024, 0.089 4.905, 0.997, 0.028, -0.5, 5.6s ID 39-421: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.697, -6.944, 0.070, 0.098 ID 40-477: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.982, -7.020, 0.015, 0.098 8.597, 0.992, 0.086, -2.0, 5.0s ID 41-500: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.982, -7.342, 0.016, 0.098 4.241, 0.998, 0.021, -0.2, 37.2s ID 42-543: * 40 23 38 Amm2 6.02 4d 2a 2b 4e 4d 4d 4d 4d 2b 2b 4e 2b 2a , vol=471.8 ų 0.991, -7.627, 0.000, 0.086 4.254, 0.998, 0.021, -0.2, 4.6s Metrics: Wr=4.2148, R2=0.9981, Chi2=0.0208, score=-0.1928, accepted=True, E=-7.6269, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.2148, R2=0.9981, Chi2=0.0208 Best structure saved to 0510/cifs/Match_Al3LaO12Sr3Ta_38.cif Accepted solution: spg=38, Wr=4.2148, R2=0.9981, Chi2=0.0208, score=-0.1928, E=-7.6269, dE=0.0002, Good fit found early: spg=38, R2=0.9981, Chi2=0.0208, dE_global=0.0002. Stopping search after pair 1/2 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 23.7s 2) Structure inference: 41m 47.0s Total: 47m 10.8s Best solution: spg=38, Wr=4.2148, R2=0.9981, Chi2=0.0208, score=-0.1928, E=-7.6269, dE=0.0002, Return best result in spg=38. Best inferred-SG score observed: -0.1928