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AsErPd_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsErPd
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9988
Chi20.0252
Rwp/Wr3.4218
Statusaccepted
Valid Structures48
Candidates255
Total Time25m 07.2s
Search Details
Phase 1 SGs52
Phase 2 Pairs71
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
39 4 14 229.8 0.0065 162 13 0.160 4.113 7.022 7.957 89.990 40 6 57 459.0 0.0004 432 25 0.168 4.115 15.893 7.020 41 3 63 918.1 0.0004 396 14 0.171 14.039 15.893 4.115 42 10 6 229.6 0.0006 1350 13 0.180 8.137 7.948 4.114 59.620 43 4 10 229.8 0.0047 294 12 0.183 7.955 4.114 7.021 89.990 44 3 63 918.1 0.0005 423 15 0.191 8.230 15.893 7.020 45 4 10 229.8 0.0065 231 13 0.191 4.113 7.022 7.957 89.990 46 4 10 230.1 0.0060 252 13 0.194 4.117 7.021 8.967 62.550 47 1 19 459.5 0.0032 132 27 0.217 7.948 7.028 8.226 48 4 10 229.6 0.0071 357 12 0.238 10.606 4.114 7.021 48.540 49 3 59 459.5 0.0032 252 27 0.300 8.226 7.028 7.948 50 3 59 459.5 0.0032 267 27 0.309 7.028 8.226 7.948 51 6 62 918.1 0.0005 1332 15 0.340 15.893 8.230 7.020 52 6 62 918.1 0.0005 1332 15 0.340 7.020 8.230 15.893 53 6 62 918.1 0.0005 1368 15 0.344 15.893 7.020 8.230 54 6 62 918.1 0.0003 1278 24 0.354 15.893 14.039 4.115 55 6 57 459.5 0.0032 384 27 0.371 7.948 7.028 8.226 56 6 62 918.1 0.0004 1278 24 0.384 4.115 14.039 15.893 57 1 33 459.8 0.0229 156 15 0.395 15.953 4.113 7.008 58 10 6 229.8 0.0047 1500 12 0.414 7.955 4.114 7.021 89.990 59 1 33 459.8 0.0213 156 18 0.418 15.953 7.008 4.113 60 6 62 918.1 0.0003 1638 28 0.432 15.893 4.115 14.039 61 3 54 459.8 0.0235 210 13 0.432 4.113 7.008 15.953 62 10 6 229.8 0.0065 1248 13 0.445 4.113 7.022 7.957 89.990 63 10 6 230.1 0.0060 1350 13 0.450 4.117 7.021 8.967 62.550 64 10 6 229.6 0.0071 1806 12 0.535 10.606 4.114 7.021 48.540 65 3 59 459.8 0.0183 375 21 0.655 7.008 4.113 15.953 66 3 59 459.8 0.0183 420 21 0.693 4.113 7.008 15.953 67 6 57 459.8 0.0213 504 18 0.751 7.008 15.953 4.113 68 10 62 459.8 0.0229 918 15 0.958 15.953 7.008 4.113 69 10 62 459.8 0.0213 1026 18 1.072 15.953 4.113 7.008 70 3 62 1094.1 0.0124 756 24 1.311 5.281 10.523 19.687 71 3 62 1094.1 0.0150 702 24 1.361 10.523 19.687 5.281 [Pair 1/71] vol=229.6 ų, spg=19, dims= 4.114 7.946 7.021: 1 WP choices. WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.989, -5.990, 0.002, 0.081 3.439, 0.999, 0.025, 0.1, 14.1s [best-energy-ok] ID 2-2: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.850, -5.925, 0.024, 0.043 65.852, 0.546, 9.338, -27.4, 18.6s ID 3-3: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.758, -5.843, 0.058, 0.124 85.220, 0.239, 15.639, -36.9, 1.8s ID 4-4: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.807, -5.748, 0.050, 0.073 76.481, 0.387, 12.596, -32.5, 7.3s ID 5-5: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.988, -5.990, 0.001, 0.072 3.438, 0.999, 0.025, 0.1, 3.8s [best-energy-ok] ID 6-6: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.760, -5.845, 0.058, 0.077 84.998, 0.243, 15.558, -36.7, 1.9s ID 7-7: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.903, -5.848, 0.036, 0.089 69.711, 0.491, 10.465, -29.2, 41.6s ID 8-8: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.948, -5.509, 0.063, 0.099 8.892, 0.992, 0.170, -2.1, 3.7s ID 9-9: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.630, -5.732, 0.089, 0.129 ID 10-10: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.990, -5.990, 0.002, 0.075 3.440, 0.999, 0.025, 0.1, 3.8s ID 11-11: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.867, -5.549, 0.067, 0.068 66.102, 0.542, 9.409, -27.5, 31.9s ID 12-12: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.965, -5.938, 0.018, 0.359 3.440, 0.999, 0.025, 0.1, 2.6s ID 13-13: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.866, -5.549, 0.069, 0.077 66.382, 0.539, 9.489, -27.6, 42.9s ID 14-14: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.649, -5.735, 0.091, 0.078 ID 15-15: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.552, -5.201, 0.229, 0.056 ID 16-16: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.887, -5.849, 0.038, 0.071 71.657, 0.462, 11.057, -30.2, 27.0s ID 17-17: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.808, -5.560, 0.073, 0.074 81.008, 0.313, 14.132, -34.8, 1.9s ID 18-18: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.872, -5.550, 0.068, 0.066 65.955, 0.544, 9.368, -27.4, 32.4s ID 19-19: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.849, -5.713, 0.087, 0.077 56.346, 0.668, 6.837, -22.9, 18.2s ID 20-20: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.585, -5.833, 0.060, 0.077 ID 21-21: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.818, -5.748, 0.050, 0.085 75.996, 0.395, 12.437, -32.3, 7.7s ID 22-22: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.916, -5.847, 0.032, 0.091 66.448, 0.538, 9.508, -27.7, 43.1s ID 23-23: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.854, -5.714, 0.078, 0.075 57.384, 0.655, 7.091, -23.4, 17.0s ID 24-24: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.991, -5.990, 0.002, 0.088 3.424, 0.999, 0.025, 0.1, 3.9s [best-energy-ok] ID 25-25: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.905, -5.846, 0.034, 0.073 67.941, 0.517, 9.940, -28.4, 44.4s ID 26-26: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.989, -5.990, 0.002, 0.081 3.441, 0.999, 0.025, 0.1, 3.8s ID 27-27: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.885, -5.460, 0.076, 0.063 75.695, 0.400, 12.339, -32.1, 29.0s ID 28-28: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.989, -5.990, 0.001, 0.051 3.423, 0.999, 0.025, 0.1, 4.0s [best-energy-ok] ID 29-29: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.756, -5.840, 0.058, 0.065 85.190, 0.240, 15.628, -36.8, 1.7s ID 30-30: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.910, -5.848, 0.033, 0.067 67.988, 0.516, 9.954, -28.4, 38.6s ID 31-31: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.760, -5.844, 0.058, 0.057 85.047, 0.243, 15.576, -36.8, 1.7s ID 32-32: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.857, -5.927, 0.024, 0.081 65.467, 0.551, 9.230, -27.2, 14.2s ID 33-33: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.987, -5.990, 0.001, 0.075 3.422, 0.999, 0.025, 0.1, 3.8s [best-energy-ok] ID 34-35: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.757, -5.843, 0.058, 0.055 85.124, 0.241, 15.604, -36.8, 2.1s ID 35-36: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.862, -5.549, 0.071, 0.091 66.602, 0.535, 9.552, -27.7, 46.9s ID 36-37: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.641, -5.735, 0.090, 0.058 ID 37-38: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.586, -5.836, 0.058, 0.070 ID 38-39: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.773, -5.849, 0.058, 0.069 84.210, 0.257, 15.271, -36.4, 1.7s ID 39-40: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.987, -5.989, 0.002, 0.099 3.440, 0.999, 0.025, 0.1, 3.5s ID 40-42: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.989, -5.991, 0.002, 0.043 3.440, 0.999, 0.025, 0.1, 4.0s ID 41-43: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.988, -5.990, 0.001, 0.074 3.423, 0.999, 0.025, 0.1, 4.0s ID 42-44: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.807, -5.849, 0.053, 0.098 81.927, 0.297, 14.454, -35.2, 1.7s ID 43-45: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.795, -5.556, 0.071, 0.091 81.868, 0.298, 14.433, -35.2, 2.0s ID 44-48: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.781, -5.850, 0.057, 0.096 84.028, 0.261, 15.205, -36.3, 1.7s ID 45-50: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.988, -5.990, 0.002, 0.054 3.439, 0.999, 0.025, 0.1, 4.0s ID 46-52: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.807, -5.748, 0.052, 0.086 75.757, 0.399, 12.359, -32.2, 7.4s ID 47-53: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.990, -5.990, 0.002, 0.049 3.438, 0.999, 0.025, 0.1, 3.7s ID 48-54: * 12 12 19 P212121 10.09 4a 4a 4a , vol=229.6 ų 0.697, -5.689, 0.093, 0.091 Metrics: Wr=3.4218, R2=0.9988, Chi2=0.0252, score=0.1244, accepted=True, E=-5.9895, dE=0.0010 Early stop: excellent solution found. Final refinement results: Wr=3.4218, R2=0.9988, Chi2=0.0252 Best structure saved to 0510/cifs/Match_AsErPd_19.cif Accepted solution: spg=19, Wr=3.4218, R2=0.9988, Chi2=0.0252, score=0.1244, E=-5.9895, dE=0.0010, Good fit found early: spg=19, R2=0.9988, Chi2=0.0252, dE_global=0.0010. Stopping search after pair 1/71 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 09.3s 2) Structure inference: 14m 57.8s Total: 25m 07.2s Best solution: spg=19, Wr=3.4218, R2=0.9988, Chi2=0.0252, score=0.1244, E=-5.9895, dE=0.0010, Return best result in spg=19. Best inferred-SG score observed: 0.1244