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F5FeO2Zn_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF5FeO2Zn
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.9982
Chi20.0326
Rwp/Wr4.0778
Statusaccepted
Valid Structures45
Candidates69
Total Time21m 54.6s
Search Details
Phase 1 SGs52
Phase 2 Pairs25
Refined Structures45
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
8 1 44 492.2 0.0005 120 6 0.055 5.761 11.232 7.607 9 1 58 492.2 0.0005 126 6 0.056 11.232 5.761 7.607 10 1 58 492.2 0.0005 126 6 0.056 5.761 11.232 7.607 11 1 58 492.2 0.0005 136 6 0.058 11.232 7.607 5.761 12 1 58 492.2 0.0005 136 6 0.058 7.607 11.232 5.761 13 1 44 492.2 0.0005 136 6 0.058 7.607 5.761 11.232 14 1 44 492.2 0.0005 136 6 0.058 5.761 7.607 11.232 15 2 5 492.4 0.0003 432 4 0.067 9.542 11.232 5.761 52.900 16 6 12 492.4 0.0003 624 4 0.080 9.542 11.232 5.761 52.900 17 4 46 492.2 0.0005 392 6 0.099 11.232 5.761 7.607 18 4 46 492.2 0.0005 456 6 0.107 7.607 5.761 11.232 19 2 5 492.7 0.0013 372 4 0.119 12.623 7.613 5.761 62.850 20 8 62 492.2 0.0005 813 6 0.143 7.607 11.232 5.761 21 8 62 492.2 0.0005 969 6 0.156 11.232 7.607 5.761 22 6 12 492.7 0.0013 656 4 0.158 12.623 7.613 5.761 62.850 23 5 15 493.5 0.0044 430 4 0.210 13.597 5.762 7.612 55.840 24 2 5 493.5 0.0044 360 7 0.243 13.597 5.762 7.612 55.840 25 6 12 493.5 0.0044 720 7 0.343 13.597 5.762 7.612 55.840 [Pair 1/25] vol=492.2 ų, spg=74, dims= 11.232 7.607 5.761: 2 WP choices. WP #1: spg=74, count=1, dof=6, n_wps=5, wyckoff=[['16j', '4e'], ['4b'], ['8h'], ['4d']] ID 1-5: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.886, -4.182, 0.020, 0.079 39.437, 0.829, 3.048, -15.1, 16.7s [best-energy-ok] ID 2-6: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.817, -3.795, 0.028, 0.082 77.791, 0.335, 11.860, -33.0, 1.5s ID 3-15: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.859, -4.519, 0.023, 0.098 61.317, 0.587, 7.369, -25.1, 2.0s ID 4-28: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.827, -3.930, 0.014, 0.392 65.270, 0.532, 8.350, -27.0, 2.5s ID 5-32: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.860, -4.519, 0.023, 0.083 61.254, 0.588, 7.354, -25.1, 1.7s ID 6-37: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.850, -3.999, 0.001, 0.157 59.621, 0.610, 6.967, -24.3, 1.3s ID 7-38: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.865, -3.749, 0.005, 0.097 56.130, 0.654, 6.175, -22.7, 1.8s ID 8-41: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.858, -4.519, 0.025, 0.049 61.523, 0.584, 7.418, -25.2, 1.6s Metrics: Wr=39.4372, R2=0.8292, Chi2=3.0483, score=-15.1408, accepted=False, E=-4.1822, dE=0.3373 Final refinement results: Wr=39.4372, R2=0.8292, Chi2=3.0483 Best structure saved to 0510/cifs/Match_F5FeO2Zn_74.cif WP #2: spg=74, count=1, dof=6, n_wps=5, wyckoff=[['16j', '4e'], ['4d'], ['8h'], ['4b']] ID 9-4: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.890, -4.009, 0.035, 0.270 50.399, 0.721, 4.978, -20.1, 1.4s ID 10-5: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.901, -4.456, 0.046, 0.364 22.379, 0.945, 0.982, -7.7, 3.2s [best-energy-ok] ID 11-6: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.882, -4.474, 0.031, 0.086 59.524, 0.611, 6.944, -24.3, 1.7s ID 12-15: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.883, -4.474, 0.033, 0.074 59.874, 0.606, 7.026, -24.4, 1.7s ID 13-24: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.883, -4.473, 0.031, 0.090 59.837, 0.607, 7.017, -24.4, 1.7s ID 14-32: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.883, -4.474, 0.031, 0.068 59.938, 0.605, 7.041, -24.5, 1.7s ID 15-37: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.855, -3.992, 0.004, 0.237 60.672, 0.596, 7.215, -24.8, 1.5s ID 16-38: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.870, -3.991, 0.010, 0.069 58.354, 0.626, 6.674, -23.7, 1.6s ID 17-39: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.901, -4.457, 0.044, 0.055 23.207, 0.941, 1.056, -8.1, 4.0s ID 18-41: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.881, -4.473, 0.029, 0.123 59.819, 0.607, 7.013, -24.4, 1.9s Metrics: Wr=22.3790, R2=0.9450, Chi2=0.9816, score=-7.7304, accepted=False, E=-4.4563, dE=0.0632 Final refinement results: Wr=22.3790, R2=0.9450, Chi2=0.9816 Best structure saved to 0510/cifs/Match_F5FeO2Zn_74.cif [Pair 2/25] vol=492.2 ų, spg=74, dims= 7.607 11.232 5.761: 2 WP choices. WP #1: spg=74, count=1, dof=6, n_wps=5, wyckoff=[['16j', '4e'], ['4b'], ['8h'], ['4d']] ID 19-5: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.954, -4.564, 0.001, 0.300 8.001, 0.993, 0.125, -1.7, 2.8s [best-energy-ok] ID 20-7: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.859, -3.963, 0.028, 0.080 60.747, 0.595, 7.233, -24.9, 2.1s ID 21-9: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.798, -3.368, 0.041, 0.096 66.122, 0.520, 8.569, -27.4, 3.5s ID 22-12: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.951, -4.566, 0.004, 0.097 8.000, 0.993, 0.125, -1.7, 2.8s [best-energy-ok] ID 23-15: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.883, -3.959, 0.045, 0.383 59.149, 0.616, 6.857, -24.1, 1.6s ID 24-21: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.954, -4.589, 0.001, 0.098 7.966, 0.993, 0.124, -1.7, 2.8s [best-energy-ok] ID 25-24: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.954, -4.589, 0.001, 0.069 7.965, 0.993, 0.124, -1.7, 3.1s [best-energy-ok] ID 26-28: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.954, -4.589, 0.001, 0.054 7.967, 0.993, 0.124, -1.7, 2.9s ID 27-33: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.913, -3.729, 0.006, 0.105 57.199, 0.641, 6.412, -23.2, 2.6s ID 28-35: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.954, -4.589, 0.002, 0.089 7.963, 0.993, 0.124, -1.7, 3.1s [best-energy-ok] ID 29-37: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.909, -4.200, 0.039, 0.208 57.131, 0.641, 6.397, -23.2, 1.7s ID 30-38: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.952, -4.566, 0.002, 0.072 8.001, 0.993, 0.125, -1.7, 2.9s ID 31-39: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.873, -3.632, 0.008, 0.097 62.252, 0.574, 7.595, -25.6, 9.1s ID 32-43: * 36 9 74 Imma 3.35 16j 4e 4b 8h 4d , vol=492.2 ų 0.873, -3.958, 0.036, 0.114 59.995, 0.605, 7.055, -24.5, 1.7s Metrics: Wr=7.9627, R2=0.9930, Chi2=0.1243, score=-1.7204, accepted=False, E=-4.5887, dE=0.0006 Final refinement results: Wr=7.9627, R2=0.9930, Chi2=0.1243 Best structure saved to 0510/cifs/Match_F5FeO2Zn_74.cif Excellent r2 fit (not strictly accepted: R2=0.9930, Chi2=0.1243, dE_global=0.0006) for spg=74. Will finish remaining WPs for pair 2, then stop. WP #2: spg=74, count=1, dof=6, n_wps=5, wyckoff=[['16j', '4e'], ['4d'], ['8h'], ['4b']] ID 33-5: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.963, -4.610, 0.008, 0.179 4.119, 0.998, 0.033, -0.2, 3.5s [best-energy-ok] ID 34-7: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.878, -3.972, 0.038, 0.226 57.164, 0.641, 6.405, -23.2, 1.3s ID 35-9: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.879, -3.772, 0.029, 0.088 4.089, 0.998, 0.033, -0.1, 4.1s ID 36-12: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.967, -4.648, 0.003, 0.092 4.078, 0.998, 0.033, -0.1, 3.0s [best-energy-ok] ID 37-21: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.967, -4.648, 0.004, 0.077 4.078, 0.998, 0.033, -0.1, 3.1s [best-energy-ok] ID 38-22: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.877, -3.974, 0.000, 0.080 53.129, 0.690, 5.532, -21.3, 1.8s ID 39-24: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.967, -4.648, 0.005, 0.060 4.081, 0.998, 0.033, -0.1, 2.8s ID 40-28: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.967, -4.648, 0.002, 0.094 4.081, 0.998, 0.033, -0.1, 2.8s ID 41-32: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.943, -4.045, 0.011, 0.455 4.085, 0.998, 0.033, -0.1, 3.9s ID 42-35: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.967, -4.648, 0.006, 0.078 4.078, 0.998, 0.033, -0.1, 2.8s ID 43-37: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.882, -4.197, 0.014, 0.073 54.309, 0.676, 5.781, -21.9, 1.8s ID 44-38: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.872, -3.970, 0.005, 0.247 51.575, 0.708, 5.213, -20.6, 1.7s ID 45-45: * 36 9 74 Imma 3.35 16j 4e 4d 8h 4b , vol=492.2 ų 0.883, -4.199, 0.021, 0.078 55.502, 0.662, 6.037, -22.4, 1.8s Metrics: Wr=4.0778, R2=0.9982, Chi2=0.0326, score=-0.1404, accepted=True, E=-4.6484, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.0778, R2=0.9982, Chi2=0.0326 Best structure saved to 0510/cifs/Match_F5FeO2Zn_74.cif Accepted solution: spg=74, Wr=4.0778, R2=0.9982, Chi2=0.0326, score=-0.1404, E=-4.6484, dE=0.0001, Good fit found early: spg=74, R2=0.9982, Chi2=0.0326, dE_global=0.0001. Stopping search after pair 2/25 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 54.8s 2) Structure inference: 16m 59.8s Total: 21m 54.6s Best solution: spg=74, Wr=4.0778, R2=0.9982, Chi2=0.0326, score=-0.1404, E=-4.6484, dE=0.0001, Return best result in spg=74. Best inferred-SG score observed: -0.1404