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MoPt2Si3_26
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMoPt2Si3
Crystal Systemorthorhombic
Input SG26
Solved SG26
R20.9992
Chi20.0294
Rwp/Wr2.7683
Statusaccepted
Valid Structures66
Candidates132
Total Time31m 03.4s
Search Details
Phase 1 SGs60
Phase 2 Pairs73
Refined Structures46
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2r', '1g', '1a'], ['2t', '2s', '1f', '1d']] ID 1-8: * 12 7 47 Pmmm 10.52 2q 2r 1g 1a 2t 2s 1f 1d , vol=180.0 ų 0.802, -6.472, 0.091, 0.054 79.048, 0.344, 24.004, -35.9, 26.7s [best-energy-ok] ID 2-13: * 12 7 47 Pmmm 10.52 2q 2r 1g 1a 2t 2s 1f 1d , vol=180.0 ų 0.802, -6.472, 0.091, 0.098 79.041, 0.344, 24.000, -35.9, 19.2s [best-energy-ok] ID 3-14: * 12 7 47 Pmmm 10.52 2q 2r 1g 1a 2t 2s 1f 1d , vol=180.0 ų 0.802, -6.472, 0.091, 0.049 79.044, 0.344, 24.002, -35.9, 19.3s ID 4-19: * 12 7 47 Pmmm 10.52 2q 2r 1g 1a 2t 2s 1f 1d , vol=180.0 ų 0.802, -6.472, 0.091, 0.056 79.047, 0.344, 24.003, -35.9, 19.4s ID 5-29: * 12 7 47 Pmmm 10.52 2q 2r 1g 1a 2t 2s 1f 1d , vol=180.0 ų 0.802, -6.472, 0.091, 0.094 79.046, 0.344, 24.002, -35.9, 19.3s Metrics: Wr=79.0408, R2=0.3441, Chi2=23.9995, score=-35.9001, accepted=False, E=-6.4722, dE=0.0001 Final refinement results: Wr=79.0408, R2=0.3441, Chi2=23.9995 Best structure saved to 0510/cifs/Match_MoPt2Si3_47.cif [Pair 6/73] vol=180.0 ų, spg=47, dims= 5.539 3.512 9.252: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2r', '1g', '1a'], ['2t', '2s', '1f', '1d']] [Pair 7/73] vol=180.0 ų, spg=28, dims= 5.539 9.252 3.512: 1 WP choices. WP #1: spg=28, count=1, dof=10, n_wps=4, wyckoff=[['2c'], ['4d'], ['4d', '2c']] ID 6-2: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.664, -6.409, 0.242, 0.077 ID 7-6: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.642, -6.435, 0.167, 0.072 ID 8-8: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.679, -6.622, 0.124, 0.094 ID 9-21: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.642, -6.435, 0.167, 0.060 ID 10-23: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.627, -6.445, 0.247, 0.074 ID 11-36: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.614, -6.921, 0.016, 0.091 ID 12-41: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.609, -6.921, 0.017, 0.077 ID 13-48: * 12 13 28 Pma2 10.52 2c 4d 4d 2c , vol=180.0 ų 0.611, -6.921, 0.018, 0.066 [Pair 8/73] vol=180.0 ų, spg=51, dims= 5.539 3.512 9.252: 3 WP choices. WP #1: spg=51, count=1, dof=6, n_wps=6, wyckoff=[['2f'], ['2f', '2e'], ['2f', '2e', '2e']] ID 14-6: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.916, -6.263, 0.115, 0.084 67.351, 0.524, 17.426, -29.6, 15.5s ID 15-14: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.837, -6.248, 0.140, 0.067 78.293, 0.356, 23.548, -35.5, 11.2s ID 16-18: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.939, -6.335, 0.106, 0.085 11.765, 0.985, 0.532, -3.3, 4.8s ID 17-24: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.788, -6.245, 0.150, 0.094 82.704, 0.282, 26.275, -37.9, 4.1s ID 18-26: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.887, -6.265, 0.120, 0.062 71.863, 0.458, 19.838, -32.0, 11.1s ID 19-27: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.944, -6.334, 0.104, 0.088 13.346, 0.981, 0.684, -4.0, 4.5s ID 20-35: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.904, -6.264, 0.117, 0.062 69.109, 0.499, 18.347, -30.6, 24.9s ID 21-38: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.909, -6.334, 0.111, 0.080 23.613, 0.941, 2.142, -8.5, 4.8s ID 22-39: * 12 9 51 Pmma 10.52 2f 2f 2e 2f 2e 2e , vol=180.0 ų 0.501, -5.965, 0.160, 0.073 WP #2: spg=51, count=2, dof=6, n_wps=4, wyckoff=[['2e'], ['4i'], ['4j', '2f']] ID 23-8: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.672, -6.284, 0.264, 0.053 ID 24-15: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.672, -6.284, 0.265, 0.097 ID 25-18: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.673, -6.284, 0.265, 0.072 ID 26-24: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.608, -6.921, 0.018, 0.060 ID 27-28: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.511, -6.413, 0.260, 0.097 ID 28-30: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.672, -6.284, 0.265, 0.045 ID 29-35: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.673, -6.284, 0.264, 0.085 ID 30-39: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.508, -6.413, 0.260, 0.070 ID 31-42: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.672, -6.284, 0.264, 0.076 ID 32-44: * 12 9 51 Pmma 10.52 2e 4i 4j 2f , vol=180.0 ų 0.615, -6.922, 0.017, 0.088 WP #3: spg=51, count=1, dof=5, n_wps=5, wyckoff=[['2f'], ['2f', '2e'], ['4k', '2c']] ID 33-8: * 12 8 51 Pmma 10.52 2f 2f 2e 4k 2c , vol=180.0 ų 0.914, -5.320, 0.273, 0.165 54.740, 0.685, 11.511, -23.2, 1.4s ID 34-26: * 12 8 51 Pmma 10.52 2f 2f 2e 4k 2c , vol=180.0 ų 0.935, -4.920, 0.297, 0.151 63.227, 0.580, 15.357, -27.5, 10.1s ID 35-27: * 12 8 51 Pmma 10.52 2f 2f 2e 4k 2c , vol=180.0 ų 0.805, -5.366, 0.287, 0.050 71.677, 0.461, 19.736, -31.9, 1.7s ID 36-32: * 12 8 51 Pmma 10.52 2f 2f 2e 4k 2c , vol=180.0 ų 0.813, -5.366, 0.287, 0.090 70.641, 0.476, 19.169, -31.4, 2.0s [Pair 9/73] vol=180.0 ų, spg=26, dims= 3.512 9.252 5.539: 2 WP choices. WP #1: spg=26, count=1, dof=12, n_wps=6, wyckoff=[['2b'], ['2b', '2a'], ['2b', '2a', '2a']] ID 37-1: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.992, -6.980, 0.009, 0.090 3.389, 0.999, 0.044, 0.1, 3.3s [best-energy-ok] ID 38-5: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.847, -6.949, 0.041, 0.080 75.727, 0.398, 22.029, -34.1, 21.6s ID 39-11: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.839, -6.965, 0.029, 0.085 76.526, 0.385, 22.497, -34.5, 5.6s ID 40-12: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.845, -6.737, 0.074, 0.079 70.802, 0.474, 19.257, -31.5, 1.8s ID 41-14: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.678, -6.838, 0.102, 0.090 ID 42-17: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.775, -6.570, 0.071, 0.086 86.588, 0.213, 28.802, -40.1, 2.7s ID 43-18: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.820, -6.937, 0.043, 0.095 87.236, 0.201, 29.234, -40.4, 8.9s ID 44-19: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.865, -6.766, 0.103, 0.082 77.618, 0.368, 23.143, -35.1, 1.6s ID 45-22: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.810, -6.868, 0.032, 0.085 81.685, 0.299, 25.632, -37.4, 2.6s ID 46-25: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.793, -6.583, 0.068, 0.083 84.747, 0.246, 27.590, -39.0, 21.0s ID 47-27: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.832, -6.965, 0.030, 0.047 76.795, 0.381, 22.655, -34.7, 4.6s ID 48-31: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.813, -6.000, 0.254, 0.063 75.563, 0.401, 21.934, -34.0, 1.8s ID 49-32: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.992, -7.096, 0.005, 0.093 2.768, 0.999, 0.029, 0.4, 3.1s [best-energy-ok] ID 50-36: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.828, -6.950, 0.003, 0.091 83.329, 0.271, 26.674, -38.3, 3.9s ID 51-42: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.848, -6.953, 0.036, 0.084 74.997, 0.409, 21.607, -33.7, 25.9s ID 52-43: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.863, -6.784, 0.107, 0.067 64.419, 0.564, 15.941, -28.1, 2.1s ID 53-45: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.859, -6.979, 0.045, 0.089 73.163, 0.438, 20.563, -32.7, 1.8s ID 54-46: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.737, -6.964, 0.029, 0.075 82.621, 0.283, 26.223, -37.9, 3.7s ID 55-47: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.839, -6.965, 0.030, 0.040 76.025, 0.393, 22.203, -34.3, 5.2s ID 56-58: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.991, -7.096, 0.006, 0.086 2.789, 0.999, 0.030, 0.4, 3.2s ID 57-59: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.857, -6.954, 0.045, 0.052 75.513, 0.401, 21.905, -34.0, 2.0s ID 58-60: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.859, -6.979, 0.042, 0.075 72.739, 0.445, 20.325, -32.5, 1.7s ID 59-66: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.822, -6.960, 0.026, 0.072 78.725, 0.349, 23.808, -35.7, 15.3s ID 60-72: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.803, -6.418, 0.137, 0.095 86.054, 0.223, 28.447, -39.8, 4.1s ID 61-73: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.992, -6.983, 0.013, 0.072 3.298, 0.999, 0.042, 0.2, 3.2s ID 62-75: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.833, -6.966, 0.024, 0.083 84.018, 0.259, 27.117, -38.6, 2.5s ID 63-76: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.778, -6.893, 0.046, 0.093 89.326, 0.162, 30.652, -41.6, 11.0s ID 64-78: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.774, -6.942, 0.003, 0.083 83.480, 0.268, 26.771, -38.3, 2.1s ID 65-80: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.864, -6.975, 0.024, 0.071 66.922, 0.530, 17.204, -29.4, 13.4s ID 66-82: * 12 15 26 Pmc21 10.52 2b 2b 2a 2b 2a 2a , vol=180.0 ų 0.927, -6.959, 0.028, 0.066 54.696, 0.686, 11.492, -23.1, 2.6s Metrics: Wr=2.7683, R2=0.9992, Chi2=0.0294, score=0.3856, accepted=True, E=-7.0962, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=2.7683, R2=0.9992, Chi2=0.0294 Best structure saved to 0510/cifs/Match_MoPt2Si3_26.cif Accepted solution: spg=26, Wr=2.7683, R2=0.9992, Chi2=0.0294, score=0.3856, E=-7.0962, dE=0.0001, Good fit found early: spg=26, R2=0.9992, Chi2=0.0294, dE_global=0.0001. Stopping search after pair 9/73 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 21.3s 2) Structure inference: 21m 42.1s Total: 31m 03.4s Best solution: spg=26, Wr=2.7683, R2=0.9992, Chi2=0.0294, score=0.3856, E=-7.0962, dE=0.0001, Return best result in spg=26. Best inferred-SG score observed: 0.3856