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Rh2Si3Y3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaRh2Si3Y3
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9988
Chi20.0388
Rwp/Wr3.3761
Statusaccepted
Valid Structures43
Candidates59
Total Time40m 57.8s
Search Details
Phase 1 SGs51
Phase 2 Pairs22
Refined Structures43
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 41/51: spg=56 | Found 2 cell(s): vol=1242.5 ų Phase 1 — rank 42/51: spg=48 | Found 6 cell(s): vol=1242.5 ų Phase 1 — rank 43/51: spg=71 | Found 6 cell(s): vol=1242.5 ų Phase 1 — rank 44/51: spg=44 | Found 6 cell(s): vol=1242.5 ų Phase 1 — rank 45/51: spg=24 | Found 1 cell(s): vol=1242.5 ų Phase 1 — rank 46/51: spg=23 | Found 1 cell(s): vol=1242.5 ų Phase 1 — rank 47/51: spg=15 | Found 3 cell(s): vol=621.2–621.5 ų Phase 1 — rank 48/51: spg=9 | Found 3 cell(s): vol=621.2–621.5 ų Phase 1 — rank 49/51: spg=12 | Found 7 cell(s): vol=621.2–1363.8 ų Phase 1 — rank 50/51: spg=8 | Found 7 cell(s): vol=621.2–1363.8 ų Phase 1 — rank 51/51: spg=5 | Found 7 cell(s): vol=621.2–1363.8 ų Phase 2: ranked 22 (cell, SPG) pair(s) from 51 seed SPG candidates. Volume range: 621.2–621.5 ų | Total candidates: 59 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 36 621.2 0.0003 184 8 0.029 4.187 10.727 13.832 2 2 38 621.2 0.0003 198 8 0.030 13.832 10.727 4.187 3 2 12 621.5 0.0003 284 7 0.033 10.732 4.186 13.832 89.960 4 2 38 621.2 0.0003 246 8 0.033 13.832 4.187 10.727 5 2 12 621.5 0.0003 332 8 0.037 10.732 4.186 17.512 52.170 6 2 47 621.2 0.0003 112 27 0.039 10.727 13.832 4.187 7 2 47 621.2 0.0003 112 27 0.039 13.832 10.727 4.187 8 6 63 621.2 0.0003 391 8 0.042 4.187 10.727 13.832 9 2 12 621.5 0.0009 260 5 0.042 4.186 10.732 16.161 58.860 10 2 12 621.2 0.0007 236 7 0.043 4.187 10.727 14.447 73.220 11 2 12 621.5 0.0008 224 9 0.048 4.186 10.732 13.832 89.940 12 3 62 621.2 0.0003 331 16 0.053 10.727 13.832 4.187 13 4 5 621.5 0.0003 807 7 0.055 10.732 4.186 13.832 89.960 14 2 47 621.2 0.0003 280 27 0.061 4.187 13.832 10.727 15 2 47 621.2 0.0003 280 27 0.061 13.832 4.187 10.727 16 4 5 621.5 0.0003 923 8 0.062 10.732 4.186 17.512 52.170 17 2 47 621.2 0.0003 364 27 0.070 4.187 10.727 13.832 18 2 47 621.2 0.0003 364 27 0.070 10.727 4.187 13.832 19 3 62 621.2 0.0003 457 27 0.078 13.832 4.187 10.727 20 4 5 621.5 0.0009 930 5 0.079 4.186 10.732 16.161 58.860 21 4 5 621.2 0.0007 872 7 0.083 4.187 10.727 14.447 73.220 22 4 5 621.5 0.0008 843 9 0.094 4.186 10.732 13.832 89.940 [Pair 1/22] vol=621.2 ų, spg=36, dims= 4.187 10.727 13.832: 1 WP choices. WP #1: spg=36, count=3, dof=16, n_wps=8, wyckoff=[['4a', '4a'], ['4a', '4a', '4a'], ['4a', '4a', '4a']] ID 1-5: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.935, -6.987, 0.031, 0.086 16.902, 0.969, 0.973, -5.5, 14.6s [best-energy-ok] ID 2-7: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.858, -6.816, 0.052, 0.096 67.908, 0.504, 15.708, -29.5, 3.6s ID 3-14: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.961, -7.138, 0.003, 0.093 23.402, 0.941, 1.865, -8.3, 5.9s ID 4-16: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.924, -7.072, 0.010, 0.052 63.453, 0.567, 13.714, -27.3, 20.2s ID 5-26: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.929, -6.906, 0.053, 0.075 53.124, 0.697, 9.613, -22.1, 39.7s ID 6-27: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.824, -7.004, 0.028, 0.090 84.406, 0.234, 24.267, -38.3, 8.8s ID 7-28: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.852, -7.037, 0.022, 0.095 72.098, 0.441, 17.706, -31.7, 37.5s ID 8-35: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.873, -7.214, 0.018, 0.077 57.350, 0.647, 11.203, -24.2, 3.5s ID 9-36: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.747, -6.881, 0.039, 0.066 83.741, 0.246, 23.886, -37.9, 25.0s ID 10-41: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.921, -7.132, 0.024, 0.095 15.058, 0.976, 0.772, -4.7, 5.0s [best-energy-ok] ID 11-44: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.832, -7.075, 0.026, 0.075 75.682, 0.384, 19.510, -33.6, 24.5s ID 12-46: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.847, -7.113, 0.030, 0.051 74.686, 0.401, 19.000, -33.1, 2.4s ID 13-48: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.848, -6.948, 0.033, 0.092 59.460, 0.620, 12.043, -25.3, 42.2s ID 14-49: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.842, -6.710, 0.032, 0.087 83.917, 0.243, 23.987, -38.0, 20.8s ID 15-55: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.878, -6.980, 0.003, 0.094 69.821, 0.476, 16.605, -30.5, 3.7s ID 16-58: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.840, -7.112, 0.031, 0.076 73.338, 0.422, 18.320, -32.4, 2.8s ID 17-66: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.804, -6.876, 0.048, 0.088 79.233, 0.325, 21.384, -35.5, 26.6s ID 18-69: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.835, -6.975, 0.012, 0.074 76.455, 0.372, 19.910, -34.0, 11.2s ID 19-70: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.900, -7.178, 0.019, 0.060 63.500, 0.567, 13.735, -27.3, 2.1s ID 20-78: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.993, -7.310, 0.006, 0.091 3.693, 0.999, 0.046, 0.0, 3.8s [best-energy-ok] ID 21-80: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.797, -6.946, 0.046, 0.096 79.258, 0.325, 21.397, -35.5, 26.7s ID 22-81: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.894, -6.971, 0.023, 0.082 71.111, 0.457, 17.224, -31.2, 7.9s ID 23-87: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.856, -6.853, 0.040, 0.098 74.022, 0.411, 18.663, -32.7, 14.3s ID 24-88: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.862, -7.015, 0.018, 0.075 74.706, 0.400, 19.010, -33.1, 5.3s ID 25-89: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.861, -7.000, 0.038, 0.097 79.807, 0.316, 21.695, -35.8, 18.2s ID 26-91: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.921, -7.285, 0.004, 0.074 52.782, 0.701, 9.490, -22.0, 39.9s ID 27-95: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.993, -7.310, 0.006, 0.083 3.376, 0.999, 0.039, 0.1, 4.2s [best-energy-ok] ID 28-121: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.775, -6.944, 0.023, 0.077 82.811, 0.263, 23.358, -37.4, 15.9s ID 29-123: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.783, -6.940, 0.010, 0.084 84.539, 0.232, 24.344, -38.3, 3.6s ID 30-132: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.922, -6.974, 0.030, 0.088 56.932, 0.652, 11.041, -24.0, 13.5s ID 31-135: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.863, -6.852, 0.041, 0.097 72.214, 0.440, 17.763, -31.8, 9.2s ID 32-138: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.787, -6.817, 0.069, 0.073 68.790, 0.491, 16.118, -30.0, 23.9s ID 33-142: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.791, -6.993, 0.034, 0.082 81.205, 0.291, 22.462, -36.5, 21.9s ID 34-148: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.886, -6.937, 0.015, 0.097 64.628, 0.551, 14.227, -27.9, 7.1s ID 35-152: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.886, -6.899, 0.053, 0.069 61.666, 0.591, 12.953, -26.4, 18.6s ID 36-153: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.842, -7.111, 0.032, 0.094 72.391, 0.437, 17.850, -31.9, 2.9s ID 37-155: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.858, -6.950, 0.048, 0.088 62.808, 0.576, 13.437, -26.9, 22.6s ID 38-157: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.844, -6.985, 0.060, 0.081 74.010, 0.411, 18.657, -32.7, 22.9s ID 39-163: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.883, -6.957, 0.024, 0.081 74.315, 0.407, 18.812, -32.9, 11.1s ID 40-167: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.797, -6.954, 0.041, 0.083 78.482, 0.338, 20.980, -35.1, 19.6s ID 41-178: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.772, -6.961, 0.038, 0.086 78.980, 0.330, 21.248, -35.3, 23.5s ID 42-183: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.799, -6.943, 0.021, 0.091 82.143, 0.275, 22.983, -37.0, 9.2s ID 43-184: * 32 19 36 Cmc21 5.95 4a 4a 4a 4a 4a 4a 4a 4a , vol=621.2 ų 0.832, -6.855, 0.007, 0.091 73.159, 0.425, 18.231, -32.3, 38.1s Metrics: Wr=3.3761, R2=0.9988, Chi2=0.0388, score=0.1400, accepted=True, E=-7.3104, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3761, R2=0.9988, Chi2=0.0388 Best structure saved to 0510/cifs/Match_Rh2Si3Y3_36.cif Accepted solution: spg=36, Wr=3.3761, R2=0.9988, Chi2=0.0388, score=0.1400, E=-7.3104, dE=0.0000, Good fit found early: spg=36, R2=0.9988, Chi2=0.0388, dE_global=0.0000. Stopping search after pair 1/22 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 57.9s 2) Structure inference: 34m 59.9s Total: 40m 57.8s Best solution: spg=36, Wr=3.3761, R2=0.9988, Chi2=0.0388, score=0.1400, E=-7.3104, dE=0.0000, Return best result in spg=36. Best inferred-SG score observed: 0.1400