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Nd2O5_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNd2O5
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9986
Chi20.0382
Rwp/Wr3.5726
Statusaccepted
Valid Structures46
Candidates21
Total Time49m 44.4s
Search Details
Phase 1 SGs19
Phase 2 Pairs10
Refined Structures34
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 6/19: spg=53 | Found 1 cell(s): vol=1152.6 ų Phase 1 — rank 7/19: spg=30 | Found 1 cell(s): vol=1152.6 ų Phase 1 — rank 8/19: spg=59 | Found 2 cell(s): vol=1152.6 ų Phase 1 — rank 9/19: spg=31 | Found 2 cell(s): vol=1152.6 ų Phase 1 — rank 10/19: spg=47 | Found 6 cell(s): vol=1152.6 ų Phase 1 — rank 11/19: spg=25 | Found 3 cell(s): vol=1152.6 ų Phase 1 — rank 12/19: spg=16 | Found 1 cell(s): vol=1152.6 ų Phase 1 — rank 13/19: spg=17 | Found 2 cell(s): vol=1152.6 ų Phase 1 — rank 14/19: spg=18 | Found 1 cell(s): vol=1152.6 ų Phase 1 — rank 15/19: spg=15 | Found 5 cell(s): vol=403.3–807.5 ų Phase 1 — rank 16/19: spg=9 | Found 5 cell(s): vol=403.3–807.5 ų Phase 1 — rank 17/19: spg=12 | Found 5 cell(s): vol=403.3–807.5 ų Phase 1 — rank 18/19: spg=8 | Found 5 cell(s): vol=403.3–807.5 ų Phase 1 — rank 19/19: spg=5 | Found 5 cell(s): vol=403.3–807.5 ų Phase 2: ranked 10 (cell, SPG) pair(s) from 19 seed SPG candidates. Volume range: 403.3–807.5 ų | Total candidates: 21 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 15 403.7 0.0012 242 1 0.035 12.853 5.652 6.056 66.610 2 4 15 403.3 0.0015 251 1 0.038 13.701 5.652 6.054 59.350 3 2 12 403.7 0.0012 226 2 0.042 12.853 5.652 6.056 66.610 4 2 12 403.3 0.0015 238 3 0.053 13.701 5.652 6.054 59.350 5 1 15 807.4 0.0006 210 5 0.062 13.716 5.651 12.111 59.330 6 1 15 807.5 0.0011 203 3 0.063 12.853 5.651 12.112 66.610 7 1 15 806.8 0.0024 210 5 0.105 13.705 5.652 12.851 54.140 8 2 12 807.4 0.0006 475 8 0.111 13.716 5.651 12.111 59.330 9 2 12 807.5 0.0011 456 6 0.122 12.853 5.651 12.112 66.610 10 2 12 806.8 0.0023 475 8 0.192 13.705 5.652 12.851 54.140 [Pair 1/10] vol=403.7 ų, spg=15, dims= 12.853 5.652 6.056 66.610: 4 WP choices. WP #1: spg=15, count=10, dof=10, n_wps=4, wyckoff=[['8f'], ['8f', '8f', '4e']] ID 1-3: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.647, -6.760, 0.064, 0.078 ID 2-5: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.904, -7.136, 0.014, 0.072 3.579, 0.999, 0.038, 0.1, 59.7s [best-energy-ok] ID 3-6: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.916, -7.125, 0.030, 0.098 17.834, 0.966, 0.951, -5.9, 18.1s ID 4-7: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.990, -7.193, 0.001, 0.073 3.574, 0.999, 0.038, 0.1, 9.7s [best-energy-ok] ID 5-10: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.645, -6.895, 0.032, 0.157 ID 6-12: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.901, -7.096, 0.007, 0.096 16.690, 0.970, 0.833, -5.4, 9.7s ID 7-13: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.940, -7.103, 0.019, 0.079 3.847, 0.998, 0.044, -0.0, 6.9s ID 8-16: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.928, -7.068, 0.009, 0.086 3.580, 0.999, 0.038, 0.1, 8.3s ID 9-17: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.937, -7.140, 0.014, 0.065 17.162, 0.968, 0.881, -5.6, 9.5s ID 10-19: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.934, -7.069, 0.000, 0.077 3.847, 0.998, 0.044, -0.0, 7.6s ID 11-22: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.644, -6.896, 0.034, 0.077 ID 12-25: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.932, -7.027, 0.043, 0.067 3.846, 0.998, 0.044, -0.0, 7.4s ID 13-27: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.903, -7.136, 0.013, 0.076 3.846, 0.998, 0.044, -0.0, 41.3s ID 14-28: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.903, -7.136, 0.011, 0.064 3.845, 0.998, 0.044, -0.0, 41.7s ID 15-30: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.930, -7.067, 0.010, 0.072 3.598, 0.999, 0.039, 0.1, 8.8s ID 16-31: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.901, -7.136, 0.010, 0.080 3.936, 0.998, 0.046, -0.1, 40.1s Refinement failed; continuing search without refined metrics. ID 17-32: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.911, -7.098, 0.013, 0.060 [refine-failed] ID 18-36: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.943, -7.105, 0.001, 0.071 3.846, 0.998, 0.044, -0.0, 15.4s ID 19-37: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.990, -7.193, 0.001, 0.084 3.573, 0.999, 0.038, 0.1, 10.1s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 20-38: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.913, -7.098, 0.010, 0.071 [refine-failed] ID 21-40: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.914, -7.154, 0.002, 0.075 16.683, 0.970, 0.832, -5.4, 20.1s ID 22-41: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.932, -7.129, 0.022, 0.141 3.860, 0.998, 0.045, -0.1, 8.5s ID 23-42: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.901, -7.093, 0.010, 0.048 17.005, 0.969, 0.865, -5.5, 10.6s ID 24-43: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.867, -7.070, 0.027, 0.052 55.276, 0.672, 9.139, -22.9, 3.6s ID 25-44: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.939, -7.140, 0.010, 0.072 17.172, 0.968, 0.882, -5.6, 8.7s ID 26-45: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.938, -7.141, 0.011, 0.098 17.164, 0.968, 0.881, -5.6, 8.4s Refinement failed; continuing search without refined metrics. ID 27-46: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.900, -7.135, 0.011, 0.091 [refine-failed] ID 28-47: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.956, -6.727, 0.052, 0.083 3.701, 0.999, 0.041, 0.0, 60.0s ID 29-48: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.901, -6.861, 0.067, 0.318 50.394, 0.727, 7.596, -20.6, 6.1s Refinement failed; continuing search without refined metrics. ID 30-49: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.872, -7.060, 0.013, 0.097 [refine-failed] ID 31-51: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.990, -7.194, 0.000, 0.086 3.575, 0.999, 0.038, 0.1, 16.6s ID 32-52: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.913, -7.154, 0.005, 0.098 16.679, 0.970, 0.832, -5.4, 11.9s ID 33-55: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.595, -6.812, 0.124, 0.083 ID 34-57: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.911, -7.062, 0.008, 0.079 3.849, 0.998, 0.044, -0.1, 8.2s ID 35-58: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.897, -7.095, 0.005, 0.076 16.679, 0.970, 0.832, -5.4, 9.9s ID 36-59: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.706, -6.807, 0.122, 0.083 72.082, 0.442, 15.541, -31.3, 43.9s ID 37-60: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.954, -7.002, 0.005, 0.069 3.852, 0.998, 0.044, -0.1, 7.9s ID 38-62: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.939, -7.142, 0.012, 0.048 17.166, 0.968, 0.881, -5.6, 9.1s ID 39-63: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.899, -7.096, 0.012, 0.074 17.458, 0.967, 0.912, -5.7, 31.3s ID 40-64: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.917, -7.124, 0.030, 0.080 17.884, 0.966, 0.957, -5.9, 12.7s ID 41-65: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.912, -7.154, 0.005, 0.059 16.684, 0.970, 0.833, -5.4, 10.9s Refinement failed; continuing search without refined metrics. ID 42-69: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.903, -6.924, 0.001, 0.076 [refine-failed] ID 43-70: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.623, -6.656, 0.105, 0.314 Refinement failed; continuing search without refined metrics. ID 44-71: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.881, -7.062, 0.006, 0.087 [refine-failed] ID 45-73: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.908, -6.854, 0.079, 0.066 16.947, 0.969, 0.859, -5.5, 18.2s ID 46-74: * 28 14 15 C2/c 6.06 8f 8f 8f 4e , vol=403.7 ų 0.614, -6.559, 0.167, 0.060 Metrics: Wr=3.5726, R2=0.9986, Chi2=0.0382, score=0.0613, accepted=True, E=-7.1932, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.5726, R2=0.9986, Chi2=0.0382 Best structure saved to 0518/cifs/Match_Nd2O5_15.cif Accepted solution: spg=15, Wr=3.5726, R2=0.9986, Chi2=0.0382, score=0.0613, E=-7.1932, dE=0.0007, Good fit found early: spg=15, R2=0.9986, Chi2=0.0382, dE_global=0.0007. Stopping search after pair 1/10 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 03.4s 2) Structure inference: 35m 41.0s Total: 49m 44.4s Best solution: spg=15, Wr=3.5726, R2=0.9986, Chi2=0.0382, score=0.0613, E=-7.1932, dE=0.0007, Return best result in spg=15. Best inferred-SG score observed: 0.0613