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La4O4Se3_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLa4O4Se3
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9984
Chi20.0205
Rwp/Wr3.9688
Statusaccepted
Valid Structures48
Candidates25
Total Time34m 54.9s
Search Details
Phase 1 SGs78
Phase 2 Pairs11
Refined Structures11
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 72/78: spg=7 | Found 14 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 73/78: spg=14 | Found 6 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 74/78: spg=10 | Found 13 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 75/78: spg=6 | Found 13 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 76/78: spg=3 | Found 13 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 77/78: spg=11 | Found 8 cell(s): vol=425.2–1186.2 ų Phase 1 — rank 78/78: spg=4 | Found 8 cell(s): vol=425.2–1186.2 ų Phase 2: ranked 11 (cell, SPG) pair(s) from 78 seed SPG candidates. Volume range: 469.4–1078.0 ų | Total candidates: 25 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 38 469.4 0.0009 56 12 0.052 8.556 13.314 4.120 2 1 55 469.4 0.0009 85 12 0.064 4.120 13.314 8.556 3 1 55 469.4 0.0009 85 12 0.064 13.314 4.120 8.556 4 1 38 469.4 0.0009 128 12 0.078 8.556 4.120 13.314 5 3 63 938.8 0.0014 277 15 0.222 13.314 4.121 17.110 6 3 63 938.8 0.0014 403 16 0.276 4.121 13.314 17.110 7 3 12 980.9 0.0086 620 14 0.675 6.743 13.314 14.026 51.160 8 3 12 934.2 0.0216 806 8 0.840 3.083 13.992 23.587 66.640 9 3 12 934.1 0.0215 837 8 0.855 3.083 13.992 24.971 60.130 10 3 12 1012.2 0.0160 930 12 1.001 22.650 7.203 8.061 50.320 11 3 12 1078.0 0.0382 992 6 1.109 29.921 12.434 3.652 52.500 [Pair 1/11] vol=469.4 ų, spg=38, dims= 8.556 13.314 4.120: 1 WP choices. WP #1: spg=38, count=10, dof=11, n_wps=8, wyckoff=[['4c', '2b', '2a'], ['4c', '2b', '2a'], ['4c', '2a']] [Pair 2/11] vol=469.4 ų, spg=55, dims= 4.120 13.314 8.556: 1 WP choices. WP #1: spg=55, count=2, dof=10, n_wps=6, wyckoff=[['4h', '4g'], ['4h', '4g'], ['4h', '2a']] ID 1-2: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.423, -4.497, 0.219, 0.081 ID 2-3: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.358, -4.728, 0.206, 0.057 ID 3-6: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.375, -5.359, 0.212, 0.033 ID 4-8: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.426, -4.919, 0.181, 0.066 ID 5-11: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.426, -4.919, 0.181, 0.070 ID 6-12: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.350, -4.729, 0.205, 0.093 ID 7-20: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.380, -5.343, 0.210, 0.094 ID 8-26: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.339, -4.740, 0.223, 0.093 ID 9-27: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.338, -4.078, 0.223, 0.074 ID 10-29: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.380, -5.344, 0.210, 0.064 ID 11-31: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.424, -4.497, 0.219, 0.099 ID 12-38: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.401, -4.613, 0.239, 0.486 ID 13-39: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.358, -4.728, 0.206, 0.085 ID 14-45: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.374, -5.358, 0.213, 0.069 ID 15-52: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.359, -4.728, 0.206, 0.084 ID 16-54: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.296, -4.071, 0.222, 0.092 ID 17-58: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.269, 11.688, 0.183, 0.299 ID 18-59: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.375, -5.358, 0.212, 0.042 ID 19-80: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.423, -4.497, 0.219, 0.063 [Pair 3/11] vol=469.4 ų, spg=55, dims= 13.314 4.120 8.556: 1 WP choices. WP #1: spg=55, count=2, dof=10, n_wps=6, wyckoff=[['4h', '4g'], ['4h', '4g'], ['4h', '2a']] ID 20-6: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.379, -4.989, 0.300, 0.065 ID 21-8: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.316, -3.661, 0.243, 0.082 ID 22-9: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.375, -5.359, 0.213, 0.095 ID 23-13: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.394, -4.650, 0.243, 0.088 ID 24-28: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.407, -4.645, 0.255, 0.064 ID 25-47: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.351, -4.730, 0.204, 0.085 ID 26-48: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.351, -4.730, 0.204, 0.060 ID 27-59: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.380, -5.344, 0.210, 0.064 ID 28-74: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.308, -3.667, 0.254, 0.078 ID 29-78: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.384, -4.008, 0.201, 0.091 ID 30-79: * 22 13 55 Pbam 6.06 4h 4g 4h 4g 4h 2a , vol=469.4 ų 0.374, -5.358, 0.212, 0.071 [Pair 4/11] vol=469.4 ų, spg=38, dims= 8.556 4.120 13.314: 1 WP choices. WP #1: spg=38, count=10, dof=11, n_wps=8, wyckoff=[['4c', '2b', '2a'], ['4c', '2b', '2a'], ['4c', '2a']] ID 31-4: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.660, -6.570, 0.043, 0.056 ID 32-6: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.718, -6.623, 0.029, 0.087 80.622, 0.322, 8.441, -33.5, 12.0s [best-energy-ok] ID 33-7: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.680, -5.973, 0.070, 0.084 ID 34-16: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.808, -6.574, 0.054, 0.076 77.791, 0.369, 7.858, -32.1, 4.4s [best-energy-ok] ID 35-24: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.838, -7.022, 0.019, 0.059 63.779, 0.576, 5.282, -25.7, 10.1s [best-energy-ok] ID 36-27: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.767, -6.357, 0.044, 0.093 ID 37-32: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.733, -6.132, 0.028, 0.052 Refinement failed; continuing search without refined metrics. ID 38-37: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.780, -6.195, 0.042, 0.052 [refine-failed] ID 39-44: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.873, -6.740, 0.028, 0.056 59.114, 0.636, 4.538, -23.6, 9.0s ID 40-52: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.899, -6.266, 0.081, 0.097 63.654, 0.577, 5.262, -25.6, 50.9s ID 41-55: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.895, -6.676, 0.026, 0.100 66.715, 0.536, 5.780, -27.0, 35.8s ID 42-60: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.727, -5.928, 0.047, 0.098 ID 43-77: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.857, -6.547, 0.071, 0.058 70.637, 0.480, 6.479, -28.8, 15.9s ID 44-91: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.767, -6.494, 0.001, 0.097 ID 45-96: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.825, -6.709, 0.037, 0.089 71.670, 0.464, 6.670, -29.3, 3.5s ID 46-102: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.988, -7.414, 0.003, 0.089 3.969, 0.998, 0.020, -0.1, 4.6s [best-energy-ok] ID 47-112: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.819, -6.862, 0.024, 0.088 74.871, 0.415, 7.279, -30.8, 3.7s ID 48-115: * 22 14 38 Amm2 6.06 4c 2b 2a 4c 2b 2a 4c 2a , vol=469.4 ų 0.823, -6.386, 0.084, 0.097 65.684, 0.550, 5.602, -26.6, 25.8s Metrics: Wr=3.9688, R2=0.9984, Chi2=0.0205, score=-0.0941, accepted=True, E=-7.4137, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9688, R2=0.9984, Chi2=0.0205 Best structure saved to 0510/cifs/Match_La4O4Se3_38.cif Accepted solution: spg=38, Wr=3.9688, R2=0.9984, Chi2=0.0205, score=-0.0941, E=-7.4137, dE=0.0000, Good fit found early: spg=38, R2=0.9984, Chi2=0.0205, dE_global=0.0000. Stopping search after pair 4/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 29.2s 2) Structure inference: 22m 25.7s Total: 34m 54.9s Best solution: spg=38, Wr=3.9688, R2=0.9984, Chi2=0.0205, score=-0.0941, E=-7.4137, dE=0.0000, Return best result in spg=38. Best inferred-SG score observed: -0.0941