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BaS3_18
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaS3
Crystal Systemorthorhombic
Input SG18
Solved SG18
R20.9985
Chi20.0287
Rwp/Wr3.8156
Statusaccepted
Valid Structures90
Candidates97
Total Time27m 42.0s
Search Details
Phase 1 SGs40
Phase 2 Pairs55
Refined Structures42
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 14-19: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.559, -4.276, 0.019, 0.123 ID 15-20: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.449, -4.148, 0.049, 0.092 ID 16-21: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.571, -4.260, 0.016, 0.499 ID 17-22: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.895, -3.846, 0.041, 0.093 58.645, 0.638, 6.771, -23.9, 13.2s ID 18-23: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.562, -4.113, 0.012, 0.094 ID 19-24: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.510, -4.166, 0.044, 0.238 ID 20-25: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.559, -4.279, 0.021, 0.128 ID 21-26: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.643, -4.247, 0.003, 0.079 ID 22-27: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.657, -4.248, 0.004, 0.092 ID 23-32: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.519, -4.211, 0.027, 0.316 ID 24-33: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.574, -4.279, 0.020, 0.082 ID 25-37: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.666, -4.248, 0.003, 0.065 ID 26-38: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.635, -4.244, 0.007, 0.082 ID 27-39: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.561, -4.123, 0.051, 0.090 ID 28-40: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.553, -4.177, 0.020, 0.315 ID 29-41: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.587, -4.277, 0.021, 0.096 ID 30-42: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.859, -4.163, 0.021, 0.080 59.795, 0.623, 7.039, -24.4, 23.5s ID 31-43: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.518, -4.127, 0.054, 0.074 ID 32-44: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.647, -4.246, 0.003, 0.098 Refinement failed; continuing search without refined metrics. ID 33-45: * 16 9 57 Pbcm 3.48 4d 4d 4d 4a , vol=445.5 ų 0.833, -4.205, 0.025, 0.084 [refine-failed] Metrics: Wr=76.4119, R2=0.3847, Chi2=11.4958, score=-32.2869, accepted=False, E=-4.2087, dE=0.0707 Final refinement results: Wr=76.4119, R2=0.3847, Chi2=11.4958 Best structure saved to 0510/cifs/Match_BaS3_57.cif [Pair 2/55] vol=445.5 ų, spg=18, dims= 8.614 10.125 5.108: 1 WP choices. WP #1: spg=18, count=1, dof=11, n_wps=5, wyckoff=[['2b', '2a'], ['4c', '4c', '4c']] ID 34-3: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.952, -4.614, 0.000, 0.086 3.839, 0.998, 0.029, -0.0, 13.9s [best-energy-ok] ID 35-4: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.733, -4.526, 0.007, 0.076 86.490, 0.212, 14.728, -37.2, 24.4s ID 36-6: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.648, -4.561, 0.023, 0.092 ID 37-8: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.744, -4.567, 0.017, 0.085 93.372, 0.081, 17.165, -40.7, 9.5s ID 38-10: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.819, -4.322, 0.024, 0.075 80.915, 0.310, 12.891, -34.5, 3.4s ID 39-11: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.783, -4.381, 0.020, 0.073 82.688, 0.279, 13.462, -35.3, 10.6s ID 40-12: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.662, -4.560, 0.011, 0.056 ID 41-14: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.872, -4.428, 0.018, 0.088 64.034, 0.568, 8.073, -26.4, 5.5s ID 42-17: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.740, -4.563, 0.016, 0.077 94.040, 0.068, 17.412, -41.0, 8.4s ID 43-18: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.694, -4.559, 0.015, 0.088 ID 44-19: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.746, -4.503, 0.011, 0.053 89.587, 0.154, 15.802, -38.8, 3.7s ID 45-20: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.668, -4.559, 0.010, 0.082 ID 46-22: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.982, -4.622, 0.002, 0.071 4.315, 0.998, 0.037, -0.2, 5.6s ID 47-23: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.879, -4.614, 0.005, 0.096 61.807, 0.597, 7.521, -25.3, 2.8s ID 48-24: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.723, -4.438, 0.009, 0.146 89.592, 0.154, 15.804, -38.8, 2.7s ID 49-25: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.964, -4.620, 0.001, 0.073 3.816, 0.998, 0.029, -0.0, 5.6s [best-energy-ok] ID 50-26: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.662, -4.570, 0.003, 0.069 ID 51-28: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.989, -4.621, 0.002, 0.089 4.447, 0.998, 0.039, -0.3, 5.9s ID 52-29: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.989, -4.620, 0.002, 0.071 4.315, 0.998, 0.037, -0.2, 5.2s ID 53-30: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.681, -4.547, 0.019, 0.078 ID 54-31: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.800, -4.509, 0.006, 0.079 77.867, 0.361, 11.938, -33.0, 3.0s ID 55-32: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.736, -4.551, 0.006, 0.075 87.091, 0.201, 14.934, -37.5, 4.2s ID 56-33: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.980, -4.623, 0.003, 0.078 3.839, 0.998, 0.029, -0.0, 6.4s ID 57-37: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.861, -4.610, 0.005, 0.082 66.753, 0.530, 8.773, -27.7, 2.4s ID 58-38: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.671, -4.401, 0.017, 0.081 ID 59-40: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.703, -4.577, 0.013, 0.089 92.965, 0.089, 17.016, -40.5, 2.7s ID 60-41: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.464, -3.781, 0.111, 0.093 ID 61-42: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.837, -4.567, 0.002, 0.213 73.849, 0.425, 10.738, -31.0, 4.0s ID 62-43: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.983, -4.619, 0.001, 0.080 4.457, 0.998, 0.039, -0.3, 5.6s ID 63-44: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.681, -4.437, 0.015, 0.094 ID 64-45: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.974, -4.621, 0.002, 0.100 4.447, 0.998, 0.039, -0.3, 5.1s ID 65-46: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.777, -4.525, 0.005, 0.070 82.297, 0.286, 13.335, -35.2, 8.0s ID 66-48: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.839, -4.472, 0.007, 0.072 78.599, 0.349, 12.163, -33.3, 11.4s ID 67-49: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.728, -4.587, 0.005, 0.094 86.544, 0.211, 14.747, -37.3, 3.9s ID 68-50: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.652, -4.517, 0.015, 0.061 ID 69-51: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.759, -4.577, 0.011, 0.173 84.168, 0.253, 13.948, -36.1, 5.0s ID 70-52: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.634, -4.521, 0.018, 0.079 ID 71-53: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.657, -4.559, 0.023, 0.091 ID 72-54: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.986, -4.622, 0.003, 0.061 3.816, 0.998, 0.029, -0.0, 5.6s [best-energy-ok] ID 73-55: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.975, -4.622, 0.003, 0.073 3.859, 0.998, 0.029, -0.1, 6.4s ID 74-57: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.661, -4.524, 0.013, 0.083 ID 75-59: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.823, -4.431, 0.005, 0.078 78.944, 0.343, 12.270, -33.5, 8.5s ID 76-60: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.666, -4.548, 0.024, 0.087 ID 77-62: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.706, -4.478, 0.012, 0.093 90.974, 0.128, 16.295, -39.5, 10.6s ID 78-64: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.800, -4.522, 0.018, 0.091 85.971, 0.221, 14.552, -37.0, 14.1s ID 79-65: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.988, -4.621, 0.003, 0.069 3.816, 0.998, 0.029, -0.0, 5.8s ID 80-66: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.658, -4.512, 0.029, 0.087 ID 81-68: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.627, -4.516, 0.016, 0.089 ID 82-69: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.771, -4.447, 0.009, 0.082 88.411, 0.176, 15.390, -38.2, 2.2s ID 83-70: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.980, -4.624, 0.003, 0.096 3.839, 0.998, 0.029, -0.0, 4.8s ID 84-72: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.968, -4.621, 0.002, 0.086 4.447, 0.998, 0.039, -0.3, 4.8s ID 85-73: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.685, -4.203, 0.025, 0.051 ID 86-74: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.864, -4.613, 0.006, 0.089 65.637, 0.546, 8.482, -27.1, 2.2s ID 87-75: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.736, -4.328, 0.027, 0.082 91.951, 0.109, 16.647, -39.9, 2.6s ID 88-76: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.687, -4.556, 0.010, 0.081 ID 89-78: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.676, -4.564, 0.006, 0.092 ID 90-79: * 16 14 18 P21212 3.48 2b 2a 4c 4c 4c , vol=445.5 ų 0.668, -4.559, 0.011, 0.045 Metrics: Wr=3.8156, R2=0.9985, Chi2=0.0287, score=-0.0343, accepted=True, E=-4.6219, dE=0.0016 Early stop: excellent solution found. Final refinement results: Wr=3.8156, R2=0.9985, Chi2=0.0287 Best structure saved to 0510/cifs/Match_BaS3_18.cif Accepted solution: spg=18, Wr=3.8156, R2=0.9985, Chi2=0.0287, score=-0.0343, E=-4.6219, dE=0.0016, Good fit found early: spg=18, R2=0.9985, Chi2=0.0287, dE_global=0.0016. Stopping search after pair 2/55 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 52.6s 2) Structure inference: 20m 49.4s Total: 27m 42.0s Best solution: spg=18, Wr=3.8156, R2=0.9985, Chi2=0.0287, score=-0.0343, E=-4.6219, dE=0.0016, Return best result in spg=18. Best inferred-SG score observed: -0.0343