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CeCo5H4_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeCo5H4
Crystal Systemorthorhombic
Input SG65
Solved SG35
R20.9986
Chi20.0302
Rwp/Wr3.6401
Statusaccepted
Valid Structures30
Candidates53
Total Time2h 47m 26.9s
Search Details
Phase 1 SGs90
Phase 2 Pairs27
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 79/90: spg=46 | Found 22 cell(s): vol=377.0–1401.6 ų Phase 1 — rank 80/90: spg=60 | Found 24 cell(s): vol=377.0–1401.6 ų Phase 1 — rank 81/90: spg=40 | Found 13 cell(s): vol=377.0–1319.0 ų Phase 1 — rank 82/90: spg=20 | Found 7 cell(s): vol=377.0–1317.5 ų Phase 1 — rank 83/90: spg=66 | Found 12 cell(s): vol=377.0–1319.0 ų Phase 1 — rank 84/90: spg=63 | Found 12 cell(s): vol=377.0–1319.0 ų Phase 1 — rank 85/90: spg=37 | Found 12 cell(s): vol=377.0–1319.0 ų Phase 1 — rank 86/90: spg=36 | Found 12 cell(s): vol=377.0–1319.0 ų Phase 1 — rank 87/90: spg=39 | Found 6 cell(s): vol=750.0–944.3 ų Phase 1 — rank 88/90: spg=67 | Found 4 cell(s): vol=750.0–754.0 ų Phase 1 — rank 89/90: spg=54 | Found 21 cell(s): vol=565.1–1317.5 ų Phase 1 — rank 90/90: spg=61 | Found 18 cell(s): vol=750.0–1317.5 ų Phase 2: ranked 27 (cell, SPG) pair(s) from 90 seed SPG candidates. Volume range: 188.5–754.0 ų | Total candidates: 53 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 35 188.5 0.0003 34 4 0.020 8.814 5.292 4.042 2 1 35 188.5 0.0003 40 4 0.022 5.292 8.814 4.042 3 3 65 188.5 0.0003 50 4 0.024 8.814 5.292 4.042 4 3 65 188.5 0.0003 80 4 0.031 5.292 8.814 4.042 5 2 59 188.5 0.0003 89 4 0.032 8.814 5.292 4.042 6 2 59 188.5 0.0003 98 4 0.034 5.292 8.814 4.042 7 3 38 188.5 0.0003 159 4 0.043 4.042 8.814 5.292 8 2 31 188.5 0.0003 175 4 0.045 8.814 4.042 5.292 9 2 31 188.5 0.0003 205 4 0.049 5.292 4.042 8.814 10 3 38 188.5 0.0003 231 4 0.052 4.042 5.292 8.814 11 1 63 377.0 0.0003 62 12 0.061 8.814 5.292 8.084 12 1 63 377.0 0.0003 80 12 0.070 5.292 8.814 8.084 13 1 36 377.0 0.0003 115 12 0.084 8.814 5.292 8.084 14 1 36 377.0 0.0003 127 12 0.088 5.292 8.814 8.084 15 2 58 377.0 0.0003 230 12 0.118 8.814 5.292 8.084 16 2 58 377.0 0.0003 230 12 0.118 5.292 8.814 8.084 17 2 58 377.0 0.0003 230 12 0.118 5.292 8.084 8.814 18 2 58 377.0 0.0003 230 12 0.118 8.084 5.292 8.814 19 2 58 377.0 0.0003 254 12 0.124 8.814 8.084 5.292 20 2 58 377.0 0.0003 254 12 0.124 8.084 8.814 5.292 21 3 62 377.0 0.0003 342 12 0.144 8.814 8.084 5.292 22 3 62 377.0 0.0003 342 12 0.144 8.084 8.814 5.292 23 3 62 377.0 0.0003 342 12 0.144 5.292 8.084 8.814 24 3 62 377.0 0.0003 387 12 0.154 8.084 5.292 8.814 25 1 64 754.0 0.0028 152 16 0.402 8.088 10.573 8.818 26 1 64 750.0 0.0422 137 10 0.908 26.506 8.088 3.499 27 1 64 750.0 0.0427 245 11 1.275 8.088 26.506 3.499 [Pair 1/27] vol=188.5 ų, spg=35, dims= 8.814 5.292 4.042: 1 WP choices. WP #1: spg=35, count=1, dof=8, n_wps=6, wyckoff=[['2a'], ['4e', '4c', '2b'], ['4e', '4c']] ID 1-4: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.705, -5.028, 0.192, 0.059 85.624, 0.218, 16.734, -37.3, 16.4s [best-energy-ok] ID 2-6: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.814, -4.776, 0.215, 0.088 76.513, 0.375, 13.362, -32.7, 13.0s ID 3-11: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.702, -5.048, 0.186, 0.059 85.976, 0.211, 16.872, -37.4, 9.6s ID 4-12: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.813, -4.847, 0.162, 0.097 77.531, 0.359, 13.720, -33.2, 25.7s ID 5-13: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.778, -3.468, 0.136, 0.094 ID 6-20: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.717, -4.858, 0.140, 0.195 85.965, 0.212, 16.868, -37.4, 2.7s ID 7-22: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.709, -5.028, 0.193, 0.074 85.138, 0.227, 16.545, -37.0, 16.8s [best-energy-ok] ID 8-23: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.711, -5.028, 0.196, 0.057 85.619, 0.218, 16.732, -37.3, 10.8s ID 9-24: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.690, -5.048, 0.187, 0.081 ID 10-26: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.806, -4.848, 0.158, 0.092 78.142, 0.349, 13.937, -33.5, 26.1s ID 11-29: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.695, -5.048, 0.187, 0.092 ID 12-31: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.719, -5.028, 0.196, 0.098 84.907, 0.231, 16.455, -36.9, 18.1s [best-energy-ok] ID 13-32: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.694, -5.048, 0.186, 0.083 ID 14-33: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.714, -5.028, 0.194, 0.068 84.713, 0.234, 16.380, -36.8, 42.3s [best-energy-ok] Metrics: Wr=84.7126, R2=0.2344, Chi2=16.3797, score=-36.8094, accepted=False, E=-5.0283, dE=0.0198 Final refinement results: Wr=84.7126, R2=0.2344, Chi2=16.3797 Best structure saved to 0510/cifs/Match_CeCo5H4_35.cif [Pair 2/27] vol=188.5 ų, spg=35, dims= 5.292 8.814 4.042: 1 WP choices. WP #1: spg=35, count=1, dof=8, n_wps=6, wyckoff=[['2a'], ['4e', '4c', '2b'], ['4e', '4c']] ID 15-2: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.604, 0.010, 0.097 3.645, 0.999, 0.030, 0.0, 2.4s [best-energy-ok] ID 16-9: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.643, 0.005, 0.092 3.925, 0.998, 0.035, -0.1, 3.5s ID 17-10: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.802, -5.404, 0.030, 0.060 65.357, 0.544, 9.750, -27.3, 2.4s ID 18-11: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.604, 0.009, 0.089 3.640, 0.999, 0.030, 0.0, 2.8s [best-energy-ok] ID 19-13: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.643, 0.002, 0.096 3.878, 0.998, 0.034, -0.1, 2.5s ID 20-18: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.602, 0.007, 0.087 3.648, 0.999, 0.030, 0.0, 2.5s ID 21-20: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.604, 0.010, 0.081 3.640, 0.999, 0.030, 0.0, 2.4s ID 22-22: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.814, -5.403, 0.028, 0.099 63.793, 0.566, 9.289, -26.5, 10.1s ID 23-23: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.805, -5.404, 0.029, 0.083 65.279, 0.545, 9.727, -27.2, 2.2s ID 24-26: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.643, 0.004, 0.090 3.904, 0.998, 0.035, -0.1, 2.9s ID 25-28: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.803, -5.404, 0.029, 0.074 65.317, 0.545, 9.738, -27.3, 2.4s ID 26-29: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.720, -2.668, 0.000, 0.067 ID 27-31: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.770, -2.923, 0.217, 0.093 ID 28-32: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.796, -5.404, 0.033, 0.057 65.698, 0.540, 9.852, -27.4, 2.4s ID 29-37: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.979, -5.599, 0.006, 0.184 3.733, 0.999, 0.032, -0.0, 2.1s ID 30-38: * 20 11 35 Cmm2 7.73 2a 4e 4c 2b 4e 4c , vol=188.5 ų 0.980, -5.643, 0.003, 0.090 3.892, 0.998, 0.035, -0.1, 2.8s Metrics: Wr=3.6401, R2=0.9986, Chi2=0.0302, score=0.0358, accepted=True, E=-5.6040, dE=0.0394 Early stop: excellent solution found. Final refinement results: Wr=3.6401, R2=0.9986, Chi2=0.0302 Best structure saved to 0510/cifs/Match_CeCo5H4_35.cif Accepted solution: spg=35, Wr=3.6401, R2=0.9986, Chi2=0.0302, score=0.0358, E=-5.6040, dE=0.0394, Good fit found early: spg=35, R2=0.9986, Chi2=0.0302, dE_global=0.0394. Stopping search after pair 2/27 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 52.8s 2) Structure inference: 2h 41m 34.1s Total: 2h 47m 26.9s Best solution: spg=35, Wr=3.6401, R2=0.9986, Chi2=0.0302, score=0.0358, E=-5.6040, dE=0.0394, Return best result in spg=35. Best inferred-SG score observed: 0.0358