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B4ThW_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4ThW
Crystal Systemorthorhombic
Input SG65
Solved SG55
R20.9991
Chi20.0207
Rwp/Wr2.916
Statusaccepted
Valid Structures165
Candidates181
Total Time1h 21m 10.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs74
Refined Structures113
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Metrics: Wr=58.1402, R2=0.6516, Chi2=8.2140, score=-23.9215, accepted=False, E=-7.8063, dE=0.0507 Final refinement results: Wr=58.1402, R2=0.6516, Chi2=8.2140 Best structure saved to 0510/cifs/Match_B4ThW_59.cif WP #2: spg=59, count=3, dof=9, n_wps=6, wyckoff=[['8g', '4f', '4e'], ['4c'], ['2b', '2a']] ID 95-6: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.842, -7.800, 0.097, 0.036 65.079, 0.563, 10.291, -27.2, 9.0s [best-energy-ok] ID 96-7: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.845, -7.799, 0.094, 0.092 67.107, 0.536, 10.943, -28.2, 9.0s ID 97-8: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.940, -7.775, 0.122, 0.093 81.214, 0.320, 16.027, -35.2, 10.6s ID 98-15: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.844, -7.799, 0.096, 0.074 64.516, 0.571, 10.114, -27.0, 9.4s [best-energy-ok] ID 99-21: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.940, -7.775, 0.121, 0.078 43.646, 0.804, 4.629, -17.2, 10.5s [best-energy-ok] ID 100-24: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.843, -7.799, 0.097, 0.069 64.365, 0.573, 10.067, -26.9, 9.4s ID 101-25: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.841, -7.800, 0.096, 0.078 64.526, 0.571, 10.117, -27.0, 9.9s ID 102-30: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.842, -7.799, 0.100, 0.099 67.390, 0.532, 11.036, -28.4, 8.7s ID 103-31: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.940, -7.775, 0.123, 0.090 45.009, 0.791, 4.923, -17.8, 10.3s ID 104-33: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.842, -7.799, 0.095, 0.076 64.656, 0.569, 10.158, -27.0, 10.4s ID 105-37: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.840, -7.799, 0.098, 0.077 66.091, 0.550, 10.614, -27.7, 9.0s ID 106-48: * 24 12 59 Pmmn 11.12 8g 4f 4e 4c 2b 2a , vol=274.3 ų 0.843, -7.799, 0.097, 0.084 65.181, 0.562, 10.324, -27.3, 9.3s Metrics: Wr=43.6456, R2=0.8037, Chi2=4.6289, score=-17.1785, accepted=False, E=-7.7749, dE=0.0822 Final refinement results: Wr=43.6456, R2=0.8037, Chi2=4.6289 Best structure saved to 0510/cifs/Match_B4ThW_59.cif [Pair 7/74] vol=274.3 ų, spg=55, dims= 7.529 9.673 3.767: 1 WP choices. WP #1: spg=55, count=30, dof=12, n_wps=6, wyckoff=[['4g', '4g', '4g', '4g'], ['4h'], ['4h']] ID 107-4: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.053 2.921, 0.999, 0.021, 0.3, 5.5s [best-energy-ok] ID 108-5: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.941, -8.034, 0.091, 0.077 26.828, 0.926, 1.749, -9.7, 17.9s ID 109-6: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.674, -7.795, 0.108, 0.090 ID 110-7: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.673, -7.795, 0.110, 0.086 ID 111-9: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.646, -7.576, 0.139, 0.082 ID 112-11: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.079 2.916, 0.999, 0.021, 0.3, 6.1s [best-energy-ok] ID 113-12: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.095 2.917, 0.999, 0.021, 0.3, 5.6s ID 114-14: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.544, -7.717, 0.103, 0.094 ID 115-15: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.079 3.016, 0.999, 0.022, 0.3, 6.7s ID 116-16: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.702, -7.713, 0.096, 0.100 ID 117-17: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.705, -7.665, 0.170, 0.090 ID 118-18: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.047 3.734, 0.999, 0.034, -0.0, 5.6s Refinement failed; continuing search without refined metrics. ID 119-20: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.795, -7.789, 0.092, 0.088 [refine-failed] ID 120-22: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.596, -7.516, 0.170, 0.092 ID 121-24: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.561, -7.769, 0.158, 0.098 ID 122-26: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.944, -8.033, 0.090, 0.079 33.324, 0.886, 2.698, -12.5, 27.8s ID 123-30: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.671, -7.378, 0.156, 0.085 ID 124-31: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.761, -7.638, 0.154, 0.095 ID 125-32: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.542, -7.717, 0.102, 0.088 ID 126-33: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.957, -7.942, 0.068, 0.090 17.301, 0.969, 0.727, -5.6, 7.6s ID 127-35: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.932, -7.841, 0.060, 0.067 19.447, 0.961, 0.919, -6.5, 47.9s ID 128-36: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.073 2.917, 0.999, 0.021, 0.3, 6.1s ID 129-37: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.090 2.921, 0.999, 0.021, 0.3, 5.3s ID 130-39: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.679, -7.794, 0.107, 0.097 ID 131-42: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.604, -7.439, 0.141, 0.057 ID 132-43: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.064 4.952, 0.997, 0.060, -0.5, 5.4s ID 133-49: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.064 2.922, 0.999, 0.021, 0.3, 6.1s ID 134-50: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.944, -8.033, 0.086, 0.098 30.236, 0.906, 2.222, -11.2, 16.5s ID 135-53: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.045 3.940, 0.998, 0.038, -0.1, 5.2s ID 136-55: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.961, -7.943, 0.068, 0.072 12.772, 0.983, 0.396, -3.7, 10.0s ID 137-56: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.671, -7.795, 0.110, 0.087 ID 138-58: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.670, -7.524, 0.150, 0.057 ID 139-59: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.098 2.919, 0.999, 0.021, 0.3, 5.7s ID 140-60: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.961, -7.942, 0.070, 0.089 13.601, 0.981, 0.450, -4.1, 9.5s ID 141-63: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.778, -7.638, 0.156, 0.089 ID 142-64: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.045 2.933, 0.999, 0.021, 0.3, 5.3s ID 143-65: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.746, -7.537, 0.133, 0.083 ID 144-66: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.942, -7.764, 0.110, 0.096 3.386, 0.999, 0.028, 0.1, 13.2s ID 145-67: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.749, -7.637, 0.148, 0.072 Refinement failed; continuing search without refined metrics. ID 146-68: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.835, -7.454, 0.183, 0.223 [refine-failed] ID 147-69: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.001, 0.078 2.923, 0.999, 0.021, 0.3, 14.0s ID 148-70: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.543, -7.716, 0.103, 0.080 ID 149-72: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.708, -7.670, 0.177, 0.076 ID 150-74: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.677, -7.794, 0.108, 0.073 ID 151-76: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.654, -7.671, 0.191, 0.078 ID 152-77: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.545, -7.778, 0.098, 0.098 ID 153-78: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.064 2.921, 0.999, 0.021, 0.3, 5.9s ID 154-79: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.961, -7.895, 0.078, 0.075 10.532, 0.989, 0.270, -2.8, 21.9s ID 155-80: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.081 2.922, 0.999, 0.021, 0.3, 5.8s ID 156-81: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.941, -8.033, 0.091, 0.085 25.685, 0.932, 1.603, -9.2, 19.9s ID 157-82: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.059 2.916, 0.999, 0.021, 0.3, 6.3s ID 158-87: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.981, -7.849, 0.051, 0.083 6.587, 0.996, 0.105, -1.2, 8.8s ID 159-88: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.640, -7.252, 0.261, 0.078 ID 160-89: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.980, -7.848, 0.050, 0.076 6.807, 0.995, 0.113, -1.3, 10.2s ID 161-90: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.958, -7.943, 0.068, 0.066 13.694, 0.981, 0.456, -4.1, 9.8s ID 162-92: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.786, -7.634, 0.145, 0.084 67.512, 0.530, 11.076, -28.4, 40.1s ID 163-93: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.672, -7.795, 0.110, 0.077 ID 164-94: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.991, -8.381, 0.000, 0.051 4.135, 0.998, 0.042, -0.2, 5.4s ID 165-95: * 24 15 55 Pbam 11.12 4g 4g 4g 4g 4h 4h , vol=274.3 ų 0.678, -7.794, 0.107, 0.077 Metrics: Wr=2.9160, R2=0.9991, Chi2=0.0207, score=0.3282, accepted=True, E=-8.3808, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=2.9160, R2=0.9991, Chi2=0.0207 Best structure saved to 0510/cifs/Match_B4ThW_55.cif Accepted solution: spg=55, Wr=2.9160, R2=0.9991, Chi2=0.0207, score=0.3282, E=-8.3808, dE=0.0005, Good fit found early: spg=55, R2=0.9991, Chi2=0.0207, dE_global=0.0005. Stopping search after pair 7/74 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 46.9s 2) Structure inference: 1h 6m 23.5s Total: 1h 21m 10.5s Best solution: spg=55, Wr=2.9160, R2=0.9991, Chi2=0.0207, score=0.3282, E=-8.3808, dE=0.0005, Return best result in spg=55. Best inferred-SG score observed: 0.3282