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P3Re_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP3Re
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.999
Chi20.0373
Rwp/Wr3.1278
Statusaccepted
Valid Structures68
Candidates73
Total Time26m 34.2s
Search Details
Phase 1 SGs95
Phase 2 Pairs66
Refined Structures14
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
57 1 63 1019.5 0.1022 133 8 0.722 5.836 11.273 15.497 58 1 63 1427.8 0.0216 190 15 0.731 8.940 10.305 15.497 59 1 63 1382.1 0.0254 210 15 0.807 30.994 4.337 10.282 60 1 61 1019.5 0.0447 248 13 0.884 5.836 11.273 15.497 61 1 61 1019.5 0.0447 248 13 0.884 11.273 15.497 5.836 62 1 61 1019.5 0.0447 248 13 0.884 15.497 5.836 11.273 63 1 61 1019.5 0.0444 248 14 0.912 5.836 15.497 11.273 64 1 61 1019.5 0.0444 248 14 0.912 11.273 5.836 15.497 65 1 61 1019.5 0.0444 248 14 0.912 15.497 11.273 5.836 66 1 63 1382.1 0.0254 470 15 1.207 4.337 30.994 10.282 [Pair 1/66] vol=251.6 ų, spg=33, dims= 15.474 5.161 3.150: 1 WP choices. WP #1: spg=33, count=2, dof=12, n_wps=4, wyckoff=[['4a', '4a', '4a'], ['4a']] Refinement failed; continuing search without refined metrics. ID 1-1: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.738, -7.369, 0.044, 0.093 [refine-failed] ID 2-2: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.513, -7.377, 0.008, 0.087 ID 3-3: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.479, -7.424, 0.003, 0.052 ID 4-4: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.663, -7.440, 0.000, 0.088 ID 5-5: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.535, -7.169, 0.000, 0.085 ID 6-6: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.862, -7.345, 0.019, 0.093 51.614, 0.718, 10.164, -21.6, 29.2s [best-energy-ok] ID 7-7: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.491, -7.356, 0.001, 0.079 ID 8-8: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.449, -7.319, 0.027, 0.080 ID 9-9: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.483, -7.396, 0.031, 0.092 ID 10-10: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.823, -7.297, 0.000, 0.096 64.644, 0.557, 15.943, -28.2, 25.4s ID 11-12: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.476, -7.396, 0.027, 0.057 ID 12-13: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.495, -7.262, 0.048, 0.087 ID 13-15: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.513, -7.387, 0.010, 0.057 ID 14-16: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.511, -7.450, 0.020, 0.074 ID 15-17: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.773, -7.442, 0.055, 0.082 69.245, 0.492, 18.294, -30.6, 6.9s ID 16-18: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.476, -7.395, 0.043, 0.071 ID 17-19: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.494, -7.448, 0.026, 0.062 ID 18-20: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.497, -7.380, 0.005, 0.043 Refinement failed; continuing search without refined metrics. ID 19-24: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.803, -7.356, 0.007, 0.069 [refine-failed] ID 20-25: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.557, -7.386, 0.003, 0.069 ID 21-26: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.542, -7.397, 0.027, 0.091 ID 22-27: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.746, -7.413, 0.007, 0.059 84.879, 0.236, 27.487, -39.1, 14.3s ID 23-28: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.688, -7.388, 0.055, 0.072 ID 24-29: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.615, -7.388, 0.047, 0.064 ID 25-30: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.694, -7.341, 0.002, 0.064 ID 26-31: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.476, -7.342, 0.002, 0.165 ID 27-32: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.491, -7.450, 0.024, 0.074 ID 28-33: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.475, -7.394, 0.002, 0.093 ID 29-35: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.554, -7.381, 0.015, 0.084 ID 30-36: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.896, -7.353, 0.019, 0.097 56.520, 0.661, 12.188, -24.1, 17.6s ID 31-37: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.527, -7.354, 0.006, 0.061 ID 32-39: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.496, -7.380, 0.006, 0.059 ID 33-40: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.711, -7.398, 0.069, 0.085 78.718, 0.343, 23.641, -35.7, 31.3s ID 34-41: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.547, -7.453, 0.009, 0.063 ID 35-46: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.915, -7.322, 0.044, 0.092 3.084, 0.999, 0.036, 0.3, 3.8s ID 36-48: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.481, -7.400, 0.038, 0.085 ID 37-50: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.494, -7.361, 0.018, 0.089 ID 38-51: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.782, -7.372, 0.014, 0.066 62.996, 0.579, 15.141, -27.4, 2.2s ID 39-52: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.676, -7.401, 0.065, 0.060 ID 40-54: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.698, -7.391, 0.021, 0.081 ID 41-55: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.487, -7.332, 0.027, 0.071 ID 42-56: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.509, -7.390, 0.037, 0.067 ID 43-57: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.475, -7.424, 0.002, 0.080 ID 44-60: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.491, -7.449, 0.024, 0.069 ID 45-62: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.488, -7.447, 0.030, 0.091 ID 46-64: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.554, -7.447, 0.013, 0.064 ID 47-65: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.498, -7.356, 0.004, 0.088 ID 48-67: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.602, -7.379, 0.003, 0.073 ID 49-68: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.477, -7.423, 0.004, 0.082 ID 50-69: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.653, -7.328, 0.019, 0.087 ID 51-70: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.640, -7.338, 0.019, 0.081 ID 52-71: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.589, -7.339, 0.037, 0.073 ID 53-72: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.559, -7.450, 0.009, 0.064 ID 54-73: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.587, -7.324, 0.018, 0.083 ID 55-74: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.566, -7.358, 0.025, 0.098 ID 56-75: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.458, -7.335, 0.026, 0.092 ID 57-76: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.701, -7.343, 0.013, 0.099 81.627, 0.294, 25.421, -37.3, 42.6s ID 58-77: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.882, -7.326, 0.054, 0.066 56.166, 0.666, 12.036, -23.9, 2.4s Refinement failed; continuing search without refined metrics. ID 59-78: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.798, -7.400, 0.028, 0.088 [refine-failed] ID 60-80: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.724, -7.359, 0.000, 0.094 71.182, 0.463, 19.332, -31.6, 11.0s ID 61-82: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.788, -7.421, 0.054, 0.067 65.849, 0.540, 16.543, -28.8, 55.0s ID 62-83: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.724, -7.441, 0.064, 0.087 76.883, 0.373, 22.552, -34.7, 19.1s ID 63-85: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.491, -7.353, 0.003, 0.082 ID 64-86: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.911, -7.399, 0.005, 0.073 3.128, 0.999, 0.037, 0.2, 18.6s [best-energy-ok] ID 65-87: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.596, -7.335, 0.020, 0.081 ID 66-88: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.507, -7.435, 0.025, 0.097 ID 67-90: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.679, -7.387, 0.054, 0.094 ID 68-91: * 16 15 33 Pna21 7.37 4a 4a 4a 4a , vol=251.6 ų 0.587, -7.304, 0.015, 0.086 Metrics: Wr=3.1278, R2=0.9990, Chi2=0.0373, score=0.2399, accepted=True, E=-7.3991, dE=0.0538 Early stop: excellent solution found. Final refinement results: Wr=3.1278, R2=0.9990, Chi2=0.0373 Best structure saved to 0510/cifs/Match_P3Re_33.cif Accepted solution: spg=33, Wr=3.1278, R2=0.9990, Chi2=0.0373, score=0.2399, E=-7.3991, dE=0.0538, Good fit found early: spg=33, R2=0.9990, Chi2=0.0373, dE_global=0.0538. Stopping search after pair 1/66 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 24.7s 2) Structure inference: 20m 09.5s Total: 26m 34.2s Best solution: spg=33, Wr=3.1278, R2=0.9990, Chi2=0.0373, score=0.2399, E=-7.3991, dE=0.0538, Return best result in spg=33. Best inferred-SG score observed: 0.2399