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La4N2S3_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLa4N2S3
Crystal Systemorthorhombic
Input SG58
Solved SG58
R20.9992
Chi20.035
Rwp/Wr2.7943
Statusaccepted
Valid Structures33
Candidates60
Total Time16m 38.0s
Search Details
Phase 1 SGs26
Phase 2 Pairs40
Refined Structures23
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 25/26: spg=4 | Found 9 cell(s): vol=427.3–1278.5 ų Phase 1 — rank 26/26: spg=3 | Found 9 cell(s): vol=427.3–1278.5 ų Phase 2: ranked 40 (cell, SPG) pair(s) from 26 seed SPG candidates. Volume range: 427.3–1282.6 ų | Total candidates: 60 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 58 427.3 0.0004 84 11 0.030 6.646 15.716 4.091 2 1 58 427.3 0.0004 84 11 0.030 15.716 6.646 4.091 3 1 18 427.3 0.0004 87 11 0.031 6.646 15.716 4.091 4 1 14 428.0 0.0017 104 2 0.031 4.094 15.716 7.814 58.340 5 1 18 427.3 0.0004 93 11 0.032 15.716 4.091 6.646 6 1 18 427.3 0.0004 120 11 0.036 6.646 4.091 15.716 7 1 13 428.0 0.0017 108 3 0.037 4.094 15.716 7.814 58.340 8 1 10 428.0 0.0018 88 4 0.037 4.094 15.716 7.814 58.340 9 1 14 427.7 0.0029 100 2 0.037 15.716 6.652 4.092 89.860 10 1 14 427.7 0.0030 104 2 0.038 4.092 6.652 16.230 75.540 11 1 10 428.0 0.0018 80 5 0.039 6.652 15.716 4.094 89.940 12 1 13 427.7 0.0029 87 3 0.040 15.716 6.652 4.092 89.860 13 1 14 428.0 0.0018 104 4 0.041 7.814 15.716 4.094 58.340 14 1 13 427.7 0.0030 90 3 0.041 4.092 6.652 16.230 75.540 15 1 13 428.0 0.0018 108 4 0.041 7.814 15.716 4.094 58.340 16 3 59 427.3 0.0004 176 11 0.044 4.091 15.716 6.646 17 1 14 428.0 0.0018 100 5 0.044 6.652 15.716 4.094 89.940 18 1 14 428.0 0.0018 100 5 0.044 4.094 15.716 6.652 89.940 19 1 13 428.0 0.0018 105 5 0.045 6.652 15.716 4.094 89.940 20 1 13 428.0 0.0018 105 5 0.045 4.094 15.716 6.652 89.940 21 3 59 427.3 0.0004 187 11 0.045 15.716 4.091 6.646 22 2 31 427.3 0.0004 195 11 0.046 15.716 6.646 4.091 23 1 13 427.7 0.0029 87 5 0.049 4.092 6.652 15.716 89.860 24 1 14 427.7 0.0029 100 5 0.053 4.092 6.652 15.716 89.860 25 3 59 427.3 0.0004 284 11 0.056 4.091 6.646 15.716 26 3 59 427.3 0.0004 286 11 0.056 6.646 4.091 15.716 27 2 31 427.3 0.0004 303 11 0.058 6.646 15.716 4.091 28 2 31 427.3 0.0004 327 11 0.060 4.091 6.646 15.716 29 2 31 427.3 0.0004 327 11 0.060 4.091 15.716 6.646 30 1 10 427.3 0.0018 184 6 0.064 17.058 4.094 6.640 67.130 31 1 10 427.7 0.0029 152 5 0.065 4.092 6.652 15.716 89.860 32 1 10 427.7 0.0030 160 5 0.067 4.092 6.652 16.230 75.540 33 1 10 427.3 0.0021 208 9 0.086 20.569 4.094 6.640 49.830 34 1 10 427.3 0.0055 168 5 0.088 6.640 4.094 15.716 89.770 35 1 58 1282.6 0.0018 216 16 0.187 15.716 6.652 12.269 36 1 58 1282.6 0.0018 216 16 0.187 6.652 15.716 12.269 37 5 62 854.8 0.0012 728 12 0.212 13.287 15.716 4.093 38 1 58 1281.8 0.0015 288 24 0.247 15.716 19.921 4.094 39 1 58 1281.8 0.0015 288 24 0.247 19.921 15.716 4.094 40 5 62 854.8 0.0012 992 24 0.337 13.287 4.093 15.716 [Pair 1/40] vol=427.3 ų, spg=58, dims= 6.646 15.716 4.091: 1 WP choices. WP #1: spg=58, count=1, dof=8, n_wps=5, wyckoff=[['4g', '4g'], ['4g'], ['4g', '2c']] ID 1-2: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.754, -7.035, 0.001, 0.074 85.828, 0.217, 33.044, -40.6, 12.2s [best-energy-ok] ID 2-3: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.817, -6.404, 0.013, 0.051 90.760, 0.125, 36.950, -43.5, 2.4s ID 3-4: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.610, -6.748, 0.050, 0.080 ID 4-5: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.861, -6.619, 0.006, 0.491 85.330, 0.226, 32.661, -40.3, 10.9s ID 5-11: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.871, -7.197, 0.000, 0.070 79.871, 0.322, 28.616, -37.2, 4.3s [best-energy-ok] ID 6-12: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.816, -6.738, 0.048, 0.087 88.413, 0.169, 35.064, -42.1, 32.2s ID 7-14: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.619, -6.710, 0.003, 0.071 ID 8-15: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.751, -7.035, 0.003, 0.082 85.802, 0.218, 33.023, -40.6, 3.7s ID 9-17: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.824, -7.022, 0.011, 0.080 84.681, 0.238, 32.166, -39.9, 2.2s ID 10-18: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.756, -7.035, 0.002, 0.096 84.385, 0.243, 31.941, -39.8, 6.7s ID 11-20: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.877, -7.237, 0.021, 0.081 81.701, 0.291, 29.942, -38.2, 2.5s ID 12-24: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.650, -6.720, 0.027, 0.088 ID 13-26: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.993, -7.363, 0.001, 0.086 2.794, 0.999, 0.035, 0.4, 5.7s [best-energy-ok] ID 14-28: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.813, -6.399, 0.042, 0.102 87.123, 0.193, 34.048, -41.4, 17.3s ID 15-29: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.908, -6.884, 0.010, 0.079 76.111, 0.384, 25.985, -35.1, 4.3s ID 16-31: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.871, -7.197, 0.000, 0.086 79.616, 0.326, 28.433, -37.0, 4.2s ID 17-35: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.787, -7.177, 0.007, 0.125 72.613, 0.440, 23.651, -33.1, 2.6s ID 18-37: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.749, -7.151, 0.005, 0.097 91.802, 0.104, 37.804, -44.1, 17.0s ID 19-38: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.774, -6.578, 0.031, 0.094 ID 20-41: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.674, -6.774, 0.088, 0.072 ID 21-42: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.863, -7.236, 0.020, 0.086 83.768, 0.254, 31.476, -39.4, 2.7s ID 22-45: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.916, -6.840, 0.025, 0.050 73.501, 0.426, 24.233, -33.6, 2.9s ID 23-46: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.880, -7.197, 0.000, 0.096 78.968, 0.337, 27.973, -36.7, 4.0s ID 24-50: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.993, -7.363, 0.000, 0.091 2.794, 0.999, 0.035, 0.4, 5.5s ID 25-53: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.745, -5.825, 0.023, 0.264 ID 26-55: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.950, -7.051, 0.014, 0.203 5.514, 0.997, 0.136, -0.7, 5.7s ID 27-58: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.791, -7.010, 0.010, 0.089 87.358, 0.189, 34.232, -41.5, 8.0s ID 28-64: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.891, -6.409, 0.014, 0.079 82.301, 0.280, 30.384, -38.6, 3.0s ID 29-68: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.552, -6.885, 0.026, 0.092 Refinement failed; continuing search without refined metrics. ID 30-74: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.961, -7.030, 0.032, 0.089 [refine-failed] ID 31-76: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.548, -6.944, 0.004, 0.089 ID 32-81: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.794, -7.010, 0.013, 0.093 87.158, 0.193, 34.075, -41.4, 15.5s ID 33-82: * 18 11 58 Pnnm 5.28 4g 4g 4g 4g 2c , vol=427.3 ų 0.741, -6.597, 0.000, 0.087 Metrics: Wr=2.7943, R2=0.9992, Chi2=0.0350, score=0.3740, accepted=True, E=-7.3634, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.7943, R2=0.9992, Chi2=0.0350 Best structure saved to 0510/cifs/Match_La4N2S3_58.cif Accepted solution: spg=58, Wr=2.7943, R2=0.9992, Chi2=0.0350, score=0.3740, E=-7.3634, dE=0.0000, Good fit found early: spg=58, R2=0.9992, Chi2=0.0350, dE_global=0.0000. Stopping search after pair 1/40 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 01.9s 2) Structure inference: 10m 36.1s Total: 16m 38.0s Best solution: spg=58, Wr=2.7943, R2=0.9992, Chi2=0.0350, score=0.3740, E=-7.3634, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: 0.3740