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F3Nb2O2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3Nb2O2
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9983
Chi20.0231
Rwp/Wr4.0689
Statusaccepted
Valid Structures44
Candidates49
Total Time36m 56.3s
Search Details
Phase 1 SGs29
Phase 2 Pairs20
Refined Structures27
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 21/29: spg=16 | Found 10 cell(s): vol=741.8–1198.3 ų Phase 1 — rank 22/29: spg=18 | Found 19 cell(s): vol=822.2–1198.3 ų Phase 1 — rank 23/29: spg=49 | Found 2 cell(s): vol=998.9 ų Phase 1 — rank 24/29: spg=27 | Found 1 cell(s): vol=998.9 ų Phase 1 — rank 25/29: spg=15 | Found 3 cell(s): vol=378.5–1025.6 ų Phase 1 — rank 26/29: spg=9 | Found 3 cell(s): vol=378.5–1025.6 ų Phase 1 — rank 27/29: spg=12 | Found 3 cell(s): vol=378.5–1025.6 ų Phase 1 — rank 28/29: spg=8 | Found 3 cell(s): vol=378.5–1025.6 ų Phase 1 — rank 29/29: spg=5 | Found 3 cell(s): vol=378.5–1025.6 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 29 seed SPG candidates. Volume range: 378.5–1139.9 ų | Total candidates: 49 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 15 378.5 0.0003 77 3 0.015 14.302 5.253 5.809 60.150 2 1 15 378.6 0.0004 74 3 0.016 13.195 5.254 5.809 70.070 3 1 9 378.5 0.0003 168 3 0.021 14.302 5.253 5.809 60.150 4 1 9 378.6 0.0004 161 3 0.024 13.195 5.254 5.809 70.070 5 1 8 378.5 0.0003 210 5 0.029 14.302 5.253 5.809 60.150 6 1 8 378.6 0.0004 200 6 0.035 13.195 5.254 5.809 70.070 7 2 5 378.5 0.0003 308 5 0.036 14.302 5.253 5.809 60.150 8 2 5 378.6 0.0004 296 6 0.043 13.195 5.254 5.809 70.070 9 5 12 378.5 0.0003 449 5 0.043 14.302 5.253 5.809 60.150 10 5 12 378.6 0.0004 428 6 0.052 13.195 5.254 5.809 70.070 11 3 15 1025.6 0.0142 684 7 0.487 7.554 18.858 8.280 60.390 12 2 62 1033.7 0.0094 660 19 0.646 20.115 3.261 15.758 13 2 62 1139.9 0.0172 556 16 0.729 7.754 7.112 20.671 14 6 12 1025.6 0.0140 1272 10 0.775 7.554 18.858 8.280 60.390 15 3 57 1033.7 0.0095 976 22 0.843 15.758 20.115 3.261 16 3 57 1139.9 0.0150 800 17 0.854 7.112 20.671 7.754 17 2 62 822.2 0.0338 696 17 0.935 29.101 3.503 8.067 18 2 62 973.0 0.0182 642 27 0.951 12.405 3.443 22.785 19 3 57 998.9 0.0162 1120 22 1.101 28.800 12.703 2.730 20 3 57 822.2 0.0338 1014 19 1.190 8.067 29.101 3.503 [Pair 1/20] vol=378.5 ų, spg=15, dims= 14.302 5.253 5.809 60.150: 1 WP choices. WP #1: spg=15, count=8, dof=10, n_wps=4, wyckoff=[['8f', '4e'], ['8f'], ['8f']] ID 1-1: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.630, -6.519, 0.055, 0.069 ID 2-3: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.981, -7.792, 0.003, 0.079 4.069, 0.998, 0.023, -0.1, 15.4s [best-energy-ok] ID 3-5: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.796, -7.150, 0.018, 0.152 64.371, 0.563, 5.791, -26.1, 47.0s ID 4-6: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.763, -7.385, 0.028, 0.080 77.914, 0.360, 8.484, -32.3, 4.8s ID 5-8: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.585, -7.397, 0.014, 0.083 ID 6-9: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.981, -7.792, 0.001, 0.056 4.069, 0.998, 0.023, -0.1, 7.2s ID 7-10: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.635, -7.506, 0.053, 0.048 ID 8-11: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.983, -7.790, 0.002, 0.062 4.069, 0.998, 0.023, -0.1, 6.9s ID 9-12: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.727, -7.396, 0.048, 0.087 77.494, 0.367, 8.393, -32.1, 4.5s ID 10-16: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.735, -7.524, 0.033, 0.073 73.382, 0.432, 7.526, -30.2, 32.4s ID 11-17: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.757, -7.591, 0.025, 0.070 84.323, 0.250, 9.937, -35.3, 4.9s Refinement failed; continuing search without refined metrics. ID 12-22: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.741, -7.527, 0.033, 0.059 [refine-failed] ID 13-23: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.753, -7.590, 0.019, 0.070 84.786, 0.242, 10.046, -35.6, 13.0s Refinement failed; continuing search without refined metrics. ID 14-24: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.720, -7.399, 0.040, 0.076 [refine-failed] ID 15-26: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.873, -7.531, 0.036, 0.074 56.639, 0.662, 4.483, -22.6, 13.8s ID 16-27: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.870, -7.537, 0.028, 0.065 57.409, 0.652, 4.606, -22.9, 4.4s Refinement failed; continuing search without refined metrics. ID 17-28: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.799, -7.335, 0.045, 0.094 [refine-failed] ID 18-30: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.629, -7.056, 0.035, 0.123 ID 19-32: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.863, -7.572, 0.033, 0.071 60.364, 0.616, 5.092, -24.2, 12.8s ID 20-35: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.877, -7.618, 0.027, 0.047 64.474, 0.562, 5.809, -26.1, 4.8s ID 21-36: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.615, -7.424, 0.029, 0.083 ID 22-37: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.880, -7.618, 0.028, 0.059 63.881, 0.570, 5.703, -25.8, 5.7s ID 23-38: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.757, -7.592, 0.025, 0.051 84.372, 0.249, 9.949, -35.4, 4.6s ID 24-42: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.872, -7.601, 0.003, 0.089 58.281, 0.642, 4.747, -23.3, 3.6s ID 25-45: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.797, -7.707, 0.021, 0.099 66.509, 0.534, 6.182, -27.0, 6.3s ID 26-46: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.633, -7.434, 0.049, 0.089 ID 27-47: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.885, -7.611, 0.032, 0.062 61.142, 0.606, 5.225, -24.6, 4.6s ID 28-49: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.589, -7.385, 0.037, 0.093 ID 29-50: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.888, -7.616, 0.034, 0.065 60.597, 0.613, 5.132, -24.3, 4.6s ID 30-51: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.517, -7.384, 0.012, 0.073 ID 31-52: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.903, -7.460, 0.003, 0.080 52.966, 0.704, 3.921, -20.9, 5.4s ID 32-55: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.582, -7.397, 0.012, 0.095 ID 33-56: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.525, -7.384, 0.008, 0.050 ID 34-59: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.766, -7.529, 0.035, 0.080 68.532, 0.505, 6.564, -28.0, 40.3s ID 35-60: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.736, -7.524, 0.032, 0.095 72.813, 0.441, 7.410, -29.9, 55.9s ID 36-62: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.427, -7.097, 0.070, 0.081 ID 37-63: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.800, -7.707, 0.019, 0.036 66.118, 0.539, 6.110, -26.9, 6.3s ID 38-64: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.983, -7.790, 0.002, 0.065 4.069, 0.998, 0.023, -0.1, 7.0s [best-energy-ok] ID 39-65: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.465, -6.607, 0.022, 0.073 ID 40-66: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.756, -7.592, 0.024, 0.056 85.026, 0.238, 10.103, -35.7, 4.9s ID 41-67: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.622, -7.423, 0.035, 0.080 ID 42-69: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.749, -7.590, 0.025, 0.076 85.861, 0.223, 10.303, -36.1, 4.9s ID 43-73: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.620, -7.416, 0.025, 0.077 ID 44-77: * 28 14 15 C2/c 4.82 8f 4e 8f 8f , vol=378.5 ų 0.798, -7.707, 0.019, 0.088 66.543, 0.533, 6.188, -27.1, 6.0s Metrics: Wr=4.0689, R2=0.9983, Chi2=0.0231, score=-0.1348, accepted=True, E=-7.7902, dE=0.0018 Early stop: excellent solution found. Final refinement results: Wr=4.0689, R2=0.9983, Chi2=0.0231 Best structure saved to 0518/cifs/Match_F3Nb2O2_15.cif Accepted solution: spg=15, Wr=4.0689, R2=0.9983, Chi2=0.0231, score=-0.1348, E=-7.7902, dE=0.0018, Good fit found early: spg=15, R2=0.9983, Chi2=0.0231, dE_global=0.0018. Stopping search after pair 1/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 41.1s 2) Structure inference: 25m 15.2s Total: 36m 56.3s Best solution: spg=15, Wr=4.0689, R2=0.9983, Chi2=0.0231, score=-0.1348, E=-7.7902, dE=0.0018, Return best result in spg=15. Best inferred-SG score observed: -0.1348