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N6Sr_70
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN6Sr
Crystal Systemorthorhombic
Input SG70
Solved SG70
R20.9984
Chi20.0436
Rwp/Wr3.8208
Statusaccepted
Valid Structures38
Candidates9
Total Time16m 41.9s
Search Details
Phase 1 SGs50
Phase 2 Pairs9
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 29/50: spg=39 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 30/50: spg=38 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 31/50: spg=37 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 32/50: spg=36 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 33/50: spg=35 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 34/50: spg=34 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 35/50: spg=33 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 36/50: spg=32 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 37/50: spg=31 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 38/50: spg=30 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 39/50: spg=29 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 40/50: spg=28 | Found 3 cell(s): vol=872.4 ų Phase 1 — rank 41/50: spg=27 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 42/50: spg=26 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 43/50: spg=25 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 44/50: spg=22 | Found 1 cell(s): vol=872.4 ų Phase 1 — rank 45/50: spg=21 | Found 1 cell(s): vol=872.4 ų Phase 1 — rank 46/50: spg=20 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 47/50: spg=19 | Found 1 cell(s): vol=872.4 ų Phase 1 — rank 48/50: spg=18 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 49/50: spg=17 | Found 2 cell(s): vol=872.4 ų Phase 1 — rank 50/50: spg=16 | Found 1 cell(s): vol=872.4 ų Phase 2: ranked 9 (cell, SPG) pair(s) from 50 seed SPG candidates. Volume range: 872.4–872.4 ų | Total candidates: 9 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 70 872.4 0.0005 35 3 0.046 11.649 12.104 6.187 2 1 70 872.4 0.0005 41 3 0.050 6.187 11.649 12.104 3 1 70 872.4 0.0005 41 3 0.050 11.649 6.187 12.104 4 1 35 872.4 0.0005 142 3 0.092 11.649 12.104 6.187 5 1 35 872.4 0.0005 172 3 0.102 11.649 6.187 12.104 6 1 35 872.4 0.0005 187 3 0.106 6.187 11.649 12.104 7 1 61 872.4 0.0005 203 3 0.111 6.187 11.649 12.104 8 1 61 872.4 0.0005 203 3 0.111 11.649 6.187 12.104 9 1 61 872.4 0.0005 203 3 0.111 11.649 12.104 6.187 [Pair 1/9] vol=872.4 ų, spg=70, dims= 11.649 12.104 6.187: 1 WP choices. WP #1: spg=70, count=1, dof=4, n_wps=3, wyckoff=[['32h', '16g'], ['8b']] ID 1-2: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.750, -6.952, 0.075, 0.309 61.260, 0.584, 11.209, -25.9, 41.9s [best-energy-ok] ID 2-3: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.791, -7.576, 0.038, 0.350 70.896, 0.443, 15.013, -30.7, 1.7s ID 3-5: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.798, -7.592, 0.013, 0.162 71.021, 0.441, 15.066, -30.8, 2.1s ID 4-7: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.784, -7.594, 0.034, 0.466 71.501, 0.433, 15.270, -31.0, 2.4s ID 5-8: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.801, -7.588, 0.012, 0.180 71.063, 0.440, 15.084, -30.8, 2.3s ID 6-14: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.835, -7.543, 0.012, 0.247 60.213, 0.598, 10.829, -25.4, 2.9s [best-energy-ok] ID 7-15: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.809, -7.573, 0.013, 0.266 71.587, 0.432, 15.307, -31.0, 2.4s ID 8-21: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.849, -7.537, 0.013, 0.197 57.343, 0.635, 9.821, -23.9, 3.0s [best-energy-ok] ID 9-28: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.796, -7.603, 0.025, 0.075 69.389, 0.466, 14.381, -29.9, 1.8s ID 10-29: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.752, -6.937, 0.076, 0.169 ID 11-30: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.800, -7.586, 0.011, 0.180 71.376, 0.435, 15.216, -30.9, 2.6s ID 12-33: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.806, -7.584, 0.031, 0.359 67.838, 0.490, 13.745, -29.1, 1.8s ID 13-35: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.746, -6.866, 0.076, 0.295 Metrics: Wr=57.3428, R2=0.6355, Chi2=9.8214, score=-23.9481, accepted=False, E=-7.5371, dE=0.0656 Final refinement results: Wr=57.3428, R2=0.6355, Chi2=9.8214 Best structure saved to 0510/cifs/Match_N6Sr_70.cif [Pair 2/9] vol=872.4 ų, spg=70, dims= 6.187 11.649 12.104: 1 WP choices. WP #1: spg=70, count=1, dof=4, n_wps=3, wyckoff=[['32h', '16g'], ['8b']] ID 14-2: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.735, -7.292, 0.032, 0.379 77.069, 0.342, 17.741, -33.9, 9.8s ID 15-3: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.805, -7.525, 0.026, 0.076 68.151, 0.485, 13.873, -29.3, 1.6s [best-energy-ok] ID 16-5: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.808, -5.794, 0.024, 0.247 63.512, 0.553, 12.048, -27.0, 1.8s ID 17-7: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.977, -7.582, 0.004, 0.073 3.831, 0.998, 0.044, -0.0, 3.6s [best-energy-ok] ID 18-8: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.624, -6.723, 0.112, 0.173 ID 19-10: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.979, -7.582, 0.003, 0.074 3.822, 0.998, 0.044, -0.0, 3.7s [best-energy-ok] ID 20-13: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.748, -6.854, 0.018, 0.469 ID 21-14: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.804, -7.519, 0.019, 0.230 68.452, 0.481, 13.995, -29.5, 1.6s ID 22-15: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.728, -5.741, 0.116, 0.203 ID 23-16: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.771, -7.360, 0.039, 0.135 73.980, 0.393, 16.347, -32.3, 7.0s ID 24-17: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.980, -7.583, 0.003, 0.075 3.823, 0.998, 0.044, -0.0, 4.2s ID 25-20: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.787, -7.359, 0.034, 0.092 71.688, 0.430, 15.350, -31.1, 4.5s ID 26-21: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.977, -7.581, 0.001, 0.082 3.821, 0.998, 0.044, -0.0, 3.6s [best-energy-ok] ID 27-23: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.758, -7.356, 0.035, 0.076 75.792, 0.363, 17.158, -33.2, 12.9s ID 28-24: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.784, -7.197, 0.114, 0.119 60.196, 0.598, 10.823, -25.3, 7.1s ID 29-27: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.842, -6.374, 0.040, 0.051 66.134, 0.515, 13.064, -28.3, 2.4s ID 30-29: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.799, -6.725, 0.077, 0.083 57.968, 0.628, 10.037, -24.3, 1.6s ID 31-30: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.770, -7.360, 0.037, 0.033 74.106, 0.391, 16.403, -32.3, 7.2s ID 32-33: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.757, -7.357, 0.038, 0.079 75.903, 0.361, 17.208, -33.3, 10.0s ID 33-34: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.698, -7.033, 0.007, 0.067 ID 34-36: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.976, -7.571, 0.002, 0.140 3.826, 0.998, 0.044, -0.0, 3.3s ID 35-37: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.753, -7.352, 0.036, 0.193 76.574, 0.350, 17.513, -33.6, 13.8s ID 36-38: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.803, -7.520, 0.020, 0.200 68.592, 0.478, 14.053, -29.5, 1.7s ID 37-40: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.979, -7.582, 0.002, 0.089 3.823, 0.998, 0.044, -0.0, 11.9s ID 38-41: * 56 7 70 Fddd 2.61 32h 16g 8b , vol=872.4 ų 0.700, -7.033, 0.006, 0.059 Metrics: Wr=3.8208, R2=0.9984, Chi2=0.0436, score=-0.0394, accepted=True, E=-7.5811, dE=0.0216 Early stop: excellent solution found. Final refinement results: Wr=3.8208, R2=0.9984, Chi2=0.0436 Best structure saved to 0510/cifs/Match_N6Sr_70.cif Accepted solution: spg=70, Wr=3.8208, R2=0.9984, Chi2=0.0436, score=-0.0394, E=-7.5811, dE=0.0216, Good fit found early: spg=70, R2=0.9984, Chi2=0.0436, dE_global=0.0216. Stopping search after pair 2/9 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 05.0s 2) Structure inference: 15m 36.9s Total: 16m 41.9s Best solution: spg=70, Wr=3.8208, R2=0.9984, Chi2=0.0436, score=-0.0394, E=-7.5811, dE=0.0216, Return best result in spg=70. Best inferred-SG score observed: -0.0394