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Ba5P4_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa5P4
Crystal Systemorthorhombic
Input SG64
Solved SG64
R20.9987
Chi20.034
Rwp/Wr3.5133
Statusaccepted
Valid Structures32
Candidates14
Total Time26m 39.8s
Search Details
Phase 1 SGs50
Phase 2 Pairs14
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 21/50: spg=32 | Found 5 cell(s): vol=1203.3–1464.5 ų Phase 1 — rank 22/50: spg=31 | Found 5 cell(s): vol=1203.3–1464.5 ų Phase 1 — rank 23/50: spg=57 | Found 3 cell(s): vol=1203.3–1203.3 ų Phase 1 — rank 24/50: spg=49 | Found 3 cell(s): vol=1203.3 ų Phase 1 — rank 25/50: spg=29 | Found 3 cell(s): vol=1203.3–1203.3 ų Phase 1 — rank 26/50: spg=27 | Found 2 cell(s): vol=1203.3 ų Phase 1 — rank 27/50: spg=62 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 28/50: spg=61 | Found 3 cell(s): vol=1203.3–1203.3 ų Phase 1 — rank 29/50: spg=54 | Found 3 cell(s): vol=1203.3 ų Phase 1 — rank 30/50: spg=53 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 31/50: spg=33 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 32/50: spg=30 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 33/50: spg=60 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 34/50: spg=58 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 35/50: spg=56 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 36/50: spg=50 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 37/50: spg=34 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 38/50: spg=52 | Found 3 cell(s): vol=1203.3–1203.4 ų Phase 1 — rank 39/50: spg=38 | Found 2 cell(s): vol=1203.3 ų Phase 1 — rank 40/50: spg=67 | Found 2 cell(s): vol=1203.3 ų Phase 1 — rank 41/50: spg=65 | Found 2 cell(s): vol=1203.3 ų Phase 1 — rank 42/50: spg=35 | Found 2 cell(s): vol=1203.3 ų Phase 1 — rank 43/50: spg=21 | Found 1 cell(s): vol=1203.3 ų Phase 1 — rank 44/50: spg=20 | Found 1 cell(s): vol=1203.3 ų Phase 1 — rank 45/50: spg=48 | Found 3 cell(s): vol=1203.4 ų Phase 1 — rank 46/50: spg=13 | Found 2 cell(s): vol=830.1–830.1 ų Phase 1 — rank 47/50: spg=7 | Found 2 cell(s): vol=830.1–830.1 ų Phase 1 — rank 48/50: spg=10 | Found 2 cell(s): vol=830.1–830.1 ų Phase 1 — rank 49/50: spg=6 | Found 2 cell(s): vol=830.1–830.1 ų Phase 1 — rank 50/50: spg=3 | Found 2 cell(s): vol=830.1–830.1 ų Phase 2: ranked 14 (cell, SPG) pair(s) from 50 seed SPG candidates. Volume range: 1203.3–1464.5 ų | Total candidates: 14 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 64 1203.3 0.0009 64 9 0.042 16.732 8.437 8.524 2 1 63 1203.3 0.0009 64 9 0.042 16.732 8.437 8.524 3 1 64 1203.5 0.0031 64 4 0.048 8.441 16.720 8.528 4 1 55 1203.3 0.0009 128 9 0.059 8.437 8.524 16.732 5 1 62 1203.3 0.0009 144 9 0.062 8.524 16.732 8.437 6 1 36 1203.3 0.0009 144 9 0.062 16.732 8.437 8.524 7 1 62 1203.3 0.0009 168 9 0.067 8.437 8.524 16.732 8 1 55 1203.3 0.0009 192 9 0.072 8.437 16.732 8.524 9 1 55 1203.3 0.0009 192 9 0.072 16.732 8.437 8.524 10 1 63 1203.5 0.0031 104 7 0.078 8.441 16.720 8.528 11 1 62 1203.4 0.0016 168 14 0.104 16.737 8.437 8.522 12 1 36 1203.5 0.0031 216 7 0.112 8.441 16.720 8.528 13 1 55 1464.5 0.0109 288 20 0.384 14.461 22.743 4.453 14 1 55 1464.5 0.0109 288 20 0.384 22.743 14.461 4.453 [Pair 1/14] vol=1203.3 ų, spg=64, dims= 16.732 8.437 8.524: 1 WP choices. WP #1: spg=64, count=1, dof=6, n_wps=4, wyckoff=[['16g', '4b'], ['8f', '8d']] ID 1-3: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.055 3.513, 0.999, 0.034, 0.1, 12.0s [best-energy-ok] ID 2-5: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.990, -4.495, 0.002, 0.083 3.515, 0.999, 0.034, 0.1, 6.0s ID 3-6: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.075 3.513, 0.999, 0.034, 0.1, 5.9s ID 4-9: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.994, -4.496, 0.001, 0.092 3.514, 0.999, 0.034, 0.1, 5.6s ID 5-10: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.495, 0.001, 0.084 3.514, 0.999, 0.034, 0.1, 6.1s ID 6-11: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.840, -3.679, 0.032, 0.346 67.919, 0.500, 12.704, -29.0, 17.9s ID 7-12: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.601, -4.058, 0.046, 0.066 ID 8-15: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.849, -3.825, 0.031, 0.085 73.639, 0.412, 14.935, -31.8, 54.2s ID 9-20: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.868, -3.812, 0.030, 0.073 63.673, 0.560, 11.166, -26.9, 25.5s ID 10-21: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.592, -4.020, 0.049, 0.100 ID 11-22: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.992, -4.496, 0.002, 0.095 3.514, 0.999, 0.034, 0.1, 5.0s ID 12-23: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.752, -4.376, 0.003, 0.236 80.298, 0.301, 17.757, -35.2, 54.4s ID 13-24: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.651, -3.400, 0.053, 0.090 ID 14-26: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.062 3.514, 0.999, 0.034, 0.1, 5.1s ID 15-27: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.859, -3.705, 0.032, 0.191 66.914, 0.514, 12.331, -28.5, 15.3s ID 16-29: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.078 3.514, 0.999, 0.034, 0.1, 5.7s ID 17-31: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.495, 0.001, 0.067 3.514, 0.999, 0.034, 0.1, 5.1s ID 18-37: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.773, -3.814, 0.038, 0.081 ID 19-38: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.058 3.513, 0.999, 0.034, 0.1, 5.6s ID 20-39: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.601, -4.058, 0.046, 0.086 ID 21-41: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.618, -3.305, 0.055, 0.089 ID 22-42: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.494, 0.002, 0.203 3.514, 0.999, 0.034, 0.1, 5.7s ID 23-43: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.943, -4.421, 0.005, 0.323 3.514, 0.999, 0.034, 0.1, 7.1s ID 24-45: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.994, -4.496, 0.001, 0.068 3.514, 0.999, 0.034, 0.1, 5.7s ID 25-48: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.994, -4.495, 0.000, 0.061 3.513, 0.999, 0.034, 0.1, 5.2s ID 26-53: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.859, -3.824, 0.030, 0.033 70.914, 0.455, 13.849, -30.5, 37.9s ID 27-55: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.994, -4.496, 0.001, 0.045 3.514, 0.999, 0.034, 0.1, 5.5s ID 28-58: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.670, -4.340, 0.000, 0.056 ID 29-59: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.835, -3.825, 0.033, 0.053 77.850, 0.343, 16.691, -34.0, 40.2s ID 30-62: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.496, 0.001, 0.067 3.514, 0.999, 0.034, 0.1, 5.5s ID 31-63: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.868, -3.823, 0.028, 0.070 67.395, 0.507, 12.509, -28.7, 26.9s ID 32-64: * 36 9 64 Cmce 4.47 16g 4b 8f 8d , vol=1203.3 ų 0.993, -4.495, 0.002, 0.066 3.516, 0.999, 0.034, 0.1, 5.4s Metrics: Wr=3.5133, R2=0.9987, Chi2=0.0340, score=0.0859, accepted=True, E=-4.4958, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.5133, R2=0.9987, Chi2=0.0340 Best structure saved to 0510/cifs/Match_Ba5P4_64.cif Accepted solution: spg=64, Wr=3.5133, R2=0.9987, Chi2=0.0340, score=0.0859, E=-4.4958, dE=0.0002, Good fit found early: spg=64, R2=0.9987, Chi2=0.0340, dE_global=0.0002. Stopping search after pair 1/14 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 38.5s 2) Structure inference: 14m 01.3s Total: 26m 39.8s Best solution: spg=64, Wr=3.5133, R2=0.9987, Chi2=0.0340, score=0.0859, E=-4.4958, dE=0.0002, Return best result in spg=64. Best inferred-SG score observed: 0.0859