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O2Si_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9971
Chi20.0385
Rwp/Wr4.8772
Statusaccepted
Valid Structures119
Candidates318
Total Time1h 14m 36.0s
Search Details
Phase 1 SGs24
Phase 2 Pairs91
Refined Structures59
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Best structure saved to 0518/cifs/Match_O2Si_5.cif WP #2: spg=5, count=3, dof=18, n_wps=6, wyckoff=[['4c', '4c', '4c', '4c'], ['4c', '4c']] ID 39-5: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.674, -6.585, 0.026, 0.070 ID 40-7: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.706, -7.187, 0.091, 0.065 71.723, 0.378, 8.330, -29.8, 8.7s ID 41-9: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.896, -7.158, 0.000, 0.061 22.551, 0.939, 0.823, -7.8, 14.6s ID 42-11: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.634, -6.612, 0.033, 0.071 ID 43-12: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.864, -6.453, 0.000, 0.070 55.151, 0.632, 4.925, -22.1, 6.8s ID 44-17: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.671, -6.589, 0.043, 0.090 ID 45-19: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.687, -7.275, 0.005, 0.091 ID 46-20: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.603, -7.038, 0.006, 0.065 ID 47-21: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.507, -6.931, 0.039, 0.067 ID 48-29: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.776, -7.428, 0.007, 0.082 65.955, 0.474, 7.044, -27.1, 6.1s ID 49-32: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.461, -7.349, 0.027, 0.080 ID 50-40: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.762, -6.906, 0.001, 0.064 ID 51-41: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.456, -7.349, 0.035, 0.094 ID 52-48: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.694, -6.549, 0.033, 0.081 ID 53-51: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.765, -7.209, 0.006, 0.089 71.083, 0.389, 8.182, -29.5, 3.5s ID 54-52: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.723, -7.343, 0.004, 0.088 68.885, 0.427, 7.684, -28.5, 8.6s ID 55-55: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.679, -7.215, 0.043, 0.069 ID 56-57: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.645, -7.287, 0.102, 0.086 ID 57-59: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.671, -6.671, 0.004, 0.163 ID 58-64: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.718, -7.251, 0.004, 0.069 74.778, 0.324, 9.055, -31.2, 8.3s ID 59-67: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.793, -6.405, 0.021, 0.056 67.364, 0.452, 7.349, -27.7, 5.7s ID 60-70: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.799, -7.192, 0.018, 0.063 64.103, 0.503, 6.654, -26.2, 9.1s ID 61-74: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.699, -7.269, 0.003, 0.075 ID 62-76: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.765, -7.089, 0.006, 0.365 59.714, 0.569, 5.774, -24.2, 11.9s ID 63-78: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.898, -6.491, 0.010, 0.078 14.415, 0.975, 0.337, -4.4, 19.5s ID 64-80: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.749, -7.107, 0.004, 0.092 61.087, 0.549, 6.043, -24.8, 12.2s ID 65-82: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.695, -7.295, 0.020, 0.057 ID 66-83: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.710, -7.181, 0.023, 0.073 70.383, 0.401, 8.022, -29.2, 5.3s ID 67-87: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.694, -7.103, 0.002, 0.087 ID 68-89: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.388, -7.340, 0.030, 0.076 ID 69-90: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.587, -7.040, 0.012, 0.086 ID 70-107: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.668, -5.759, 0.006, 0.076 ID 71-108: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.768, -6.645, 0.012, 0.065 ID 72-114: * 24 22 5 C2 2.25 4c 4c 4c 4c 4c 4c , vol=354.0 ų 0.799, -6.861, 0.017, 0.077 54.419, 0.642, 4.796, -21.8, 10.3s WP #3: spg=5, count=6, dof=17, n_wps=7, wyckoff=[['4c', '4c', '4c', '2b', '2a'], ['4c', '4c']] ID 73-1: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.920, -7.512, 0.043, 0.096 5.071, 0.997, 0.042, -0.5, 11.5s [best-energy-ok] ID 74-3: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.621, -6.550, 0.033, 0.075 ID 75-4: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.833, -7.789, 0.032, 0.088 11.744, 0.983, 0.223, -3.3, 10.5s ID 76-5: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.776, -6.508, 0.017, 0.080 ID 77-6: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.834, -7.789, 0.032, 0.098 11.207, 0.985, 0.203, -3.0, 9.2s ID 78-8: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.944, -7.844, 0.001, 0.076 4.877, 0.997, 0.039, -0.5, 7.2s [best-energy-ok] ID 79-9: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.914, -7.515, 0.052, 0.099 8.402, 0.991, 0.114, -1.9, 9.2s ID 80-10: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.903, -6.267, 0.004, 0.085 8.790, 0.991, 0.125, -2.1, 9.0s ID 81-12: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.912, -6.554, 0.035, 0.071 17.902, 0.961, 0.519, -5.8, 11.8s ID 82-16: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.748, -7.168, 0.068, 0.080 ID 83-17: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.716, -6.774, 0.022, 0.079 ID 84-19: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.708, -6.921, 0.003, 0.091 ID 85-20: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.780, -7.110, 0.012, 0.226 ID 86-22: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.819, -6.669, 0.003, 0.092 64.853, 0.492, 6.811, -26.6, 4.2s ID 87-25: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.849, -6.990, 0.049, 0.092 27.940, 0.906, 1.264, -10.1, 15.1s ID 88-29: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.843, -6.680, 0.002, 0.070 24.960, 0.925, 1.009, -8.8, 22.6s ID 89-30: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.700, -6.478, 0.010, 0.076 ID 90-32: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.836, -7.789, 0.034, 0.095 13.392, 0.978, 0.290, -3.9, 10.3s ID 91-33: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.942, -7.844, 0.002, 0.082 4.992, 0.997, 0.040, -0.5, 5.0s ID 92-37: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.696, -6.171, 0.011, 0.085 ID 93-38: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.918, -7.516, 0.049, 0.083 5.052, 0.997, 0.041, -0.5, 10.8s ID 94-41: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.935, -6.675, 0.005, 0.088 13.598, 0.978, 0.299, -4.0, 11.1s Refinement failed; continuing search without refined metrics. ID 95-42: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.854, -6.538, 0.061, 0.063 [refine-failed] ID 96-43: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.726, -6.542, 0.006, 0.091 ID 97-44: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.814, -6.446, 0.011, 0.073 60.305, 0.561, 5.889, -24.5, 14.6s ID 98-47: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.524, -7.007, 0.025, 0.212 ID 99-48: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.837, -7.789, 0.034, 0.092 13.052, 0.979, 0.276, -3.8, 10.2s ID 100-49: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.796, -7.212, 0.016, 0.092 30.931, 0.884, 1.549, -11.4, 26.5s ID 101-54: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.838, -7.784, 0.035, 0.100 10.244, 0.987, 0.170, -2.7, 9.0s ID 102-61: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.760, -6.734, 0.023, 0.092 ID 103-62: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.919, -7.514, 0.045, 0.065 5.007, 0.997, 0.041, -0.5, 12.0s ID 104-67: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.587, -6.683, 0.008, 0.077 ID 105-68: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.587, -7.097, 0.034, 0.069 ID 106-72: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.899, -6.618, 0.026, 0.062 20.805, 0.948, 0.701, -7.0, 23.9s ID 107-74: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.920, -7.082, 0.035, 0.094 14.616, 0.974, 0.346, -4.5, 14.9s ID 108-75: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.944, -7.844, 0.000, 0.080 4.991, 0.997, 0.040, -0.5, 6.3s ID 109-77: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.697, -7.072, 0.016, 0.092 ID 110-78: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.756, -6.771, 0.019, 0.073 ID 111-83: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.755, -7.297, 0.016, 0.141 ID 112-88: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.768, -6.697, 0.002, 0.069 ID 113-96: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.732, -6.339, 0.049, 0.100 ID 114-97: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.944, -7.844, 0.001, 0.068 4.991, 0.997, 0.040, -0.5, 6.9s ID 115-101: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.713, -6.671, 0.014, 0.073 ID 116-103: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.816, -7.525, 0.006, 0.067 22.743, 0.938, 0.838, -7.9, 23.7s ID 117-104: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.627, -6.453, 0.019, 0.083 ID 118-107: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.701, -6.938, 0.002, 0.097 ID 119-109: * 24 21 5 C2 2.25 4c 4c 4c 2b 2a 4c 4c , vol=354.0 ų 0.810, -7.103, 0.018, 0.079 62.996, 0.520, 6.426, -25.7, 4.3s Metrics: Wr=4.8772, R2=0.9971, Chi2=0.0385, score=-0.4629, accepted=True, E=-7.8439, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=4.8772, R2=0.9971, Chi2=0.0385 Best structure saved to 0518/cifs/Match_O2Si_5.cif Accepted solution: spg=5, Wr=4.8772, R2=0.9971, Chi2=0.0385, score=-0.4629, E=-7.8439, dE=0.0005, Good fit found early: spg=5, R2=0.9971, Chi2=0.0385, dE_global=0.0005. Stopping search after pair 1/91 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 32.1s 2) Structure inference: 1h 6m 04.0s Total: 1h 14m 36.0s Best solution: spg=5, Wr=4.8772, R2=0.9971, Chi2=0.0385, score=-0.4629, E=-7.8439, dE=0.0005, Return best result in spg=5. Best inferred-SG score observed: -0.4629