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O2Si_119
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemtetragonal
Input SG119
Solved SG52
R20.99
Chi20.0869
Rwp/Wr9.7655
Statusaccepted
Valid Structures496
Candidates1609
Total Time2h 21m 35.1s
Search Details
Phase 1 SGs113
Phase 2 Pairs555
Refined Structures305
Refine Failures13
Reached maximum structure limit and Stop further generation.
Log Preview
ID 417-14: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.495, -6.286, 0.012, 0.056 ID 418-15: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.322, -6.411, 0.056, 0.069 ID 419-17: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.735, -5.482, 0.004, 0.092 ID 420-18: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.765, -6.470, 0.029, 0.048 62.478, 0.590, 3.558, -24.8, 3.7s ID 421-20: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.561, -6.274, 0.030, 0.057 ID 422-21: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.943, -5.203, 0.030, 0.227 11.997, 0.985, 0.131, -3.3, 14.2s ID 423-22: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.338, -6.417, 0.057, 0.052 ID 424-23: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.529, -6.383, 0.025, 0.053 ID 425-25: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.493, -6.282, 0.010, 0.076 ID 426-27: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.472, -4.589, 0.018, 0.114 ID 427-28: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.680, -6.442, 0.029, 0.076 ID 428-30: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.764, -6.177, 0.009, 0.095 ID 429-31: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.826, -6.180, 0.008, 0.194 31.329, 0.897, 0.895, -11.4, 16.7s ID 430-32: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.900, -5.630, 0.018, 0.095 29.263, 0.910, 0.781, -10.5, 12.1s ID 431-35: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.319, -6.406, 0.062, 0.456 ID 432-37: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.326, -6.416, 0.058, 0.083 ID 433-38: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.908, -6.464, 0.033, 0.480 23.456, 0.942, 0.502, -8.1, 17.9s ID 434-39: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.551, -5.811, 0.020, 0.183 ID 435-41: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.359, -6.416, 0.058, 0.051 ID 436-42: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.740, -5.480, 0.003, 0.063 ID 437-45: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.669, -6.441, 0.029, 0.092 ID 438-47: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.893, -5.631, 0.017, 0.095 29.548, 0.908, 0.796, -10.6, 11.9s ID 439-48: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.339, -6.417, 0.056, 0.076 ID 440-49: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.316, -6.414, 0.059, 0.098 ID 441-53: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.539, -5.812, 0.020, 0.228 ID 442-54: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.424, -5.157, 0.020, 0.146 ID 443-55: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.723, -6.226, 0.014, 0.439 ID 444-56: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.345, -6.200, 0.015, 0.218 ID 445-59: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.319, -6.412, 0.056, 0.080 ID 446-60: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.738, -6.141, 0.005, 0.201 ID 447-63: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.532, -6.383, 0.024, 0.049 ID 448-64: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.348, -6.417, 0.057, 0.081 ID 449-65: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.347, -6.416, 0.058, 0.076 [Pair 18/555] vol=640.1 ų, spg=52, dims= 12.209 7.240 7.242: 1 WP choices. WP #1: spg=52, count=8, dof=8, n_wps=4, wyckoff=[['8e', '8e'], ['4d', '4c']] ID 450-5: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.926, -6.403, 0.007, 0.072 88.859, 0.170, 7.197, -36.7, 26.2s Refinement failed; continuing search without refined metrics. ID 451-6: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.924, -6.376, 0.001, 0.093 [refine-failed] ID 452-7: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.893, -5.937, 0.002, 0.141 21.862, 0.950, 0.436, -7.4, 21.2s ID 453-9: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.800, -5.774, 0.003, 0.180 34.240, 0.877, 1.069, -12.6, 16.6s ID 454-11: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.867, -5.174, 0.002, 0.097 71.295, 0.466, 4.633, -28.7, 4.9s ID 455-13: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.884, -7.220, 0.012, 0.084 9.778, 0.990, 0.087, -2.4, 7.7s [best-energy-ok] ID 456-14: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.888, -5.391, 0.025, 0.059 86.761, 0.209, 6.862, -35.8, 22.8s ID 457-15: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.886, -7.220, 0.010, 0.082 9.770, 0.990, 0.087, -2.4, 8.2s [best-energy-ok] ID 458-16: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.816, -4.666, 0.008, 0.075 32.476, 0.889, 0.961, -11.8, 15.8s ID 459-17: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.698, -6.384, 0.003, 0.071 ID 460-18: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.696, -6.470, 0.006, 0.070 ID 461-22: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.886, -7.220, 0.009, 0.058 9.767, 0.990, 0.087, -2.4, 8.1s [best-energy-ok] ID 462-23: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.887, -7.220, 0.011, 0.079 9.771, 0.990, 0.087, -2.4, 7.3s ID 463-24: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.493, -5.987, 0.002, 0.069 ID 464-25: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.496, -6.463, 0.005, 0.088 ID 465-26: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.715, -5.114, 0.011, 0.267 ID 466-28: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.692, -5.950, 0.005, 0.088 ID 467-29: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.858, -5.007, 0.003, 0.194 36.767, 0.858, 1.232, -13.7, 16.4s ID 468-30: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.916, -5.233, 0.010, 0.081 55.689, 0.674, 2.827, -21.8, 5.5s ID 469-33: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.525, -6.466, 0.005, 0.092 ID 470-36: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.882, -5.715, 0.011, 0.086 79.588, 0.334, 5.774, -32.5, 4.9s ID 471-37: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.821, -6.398, 0.028, 0.200 90.891, 0.132, 7.530, -37.7, 3.2s ID 472-38: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.919, -6.375, 0.030, 0.077 90.201, 0.145, 7.417, -37.3, 27.9s ID 473-39: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.927, -6.370, 0.001, 0.120 89.026, 0.167, 7.224, -36.8, 24.0s ID 474-41: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.886, -7.220, 0.009, 0.069 9.769, 0.990, 0.087, -2.4, 8.0s ID 475-42: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.626, -5.010, 0.007, 0.064 ID 476-44: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.764, -5.959, 0.004, 0.081 ID 477-45: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.887, -7.220, 0.009, 0.098 9.765, 0.990, 0.087, -2.4, 8.6s [best-energy-ok] ID 478-46: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.784, -5.937, 0.003, 0.081 42.755, 0.808, 1.666, -16.2, 16.3s ID 479-48: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.886, -7.220, 0.010, 0.098 9.772, 0.990, 0.087, -2.4, 9.1s ID 480-49: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.693, -5.224, 0.010, 0.089 ID 481-51: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.927, -6.368, 0.000, 0.122 89.020, 0.167, 7.223, -36.8, 24.1s ID 482-53: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.569, -6.459, 0.015, 0.081 ID 483-55: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.928, -6.403, 0.009, 0.066 89.005, 0.167, 7.221, -36.8, 31.7s ID 484-56: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.726, -5.950, 0.004, 0.077 ID 485-57: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.854, -5.764, 0.000, 0.083 31.834, 0.893, 0.924, -11.6, 13.1s ID 486-58: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.795, -5.314, 0.003, 0.256 23.809, 0.940, 0.517, -8.2, 16.0s Refinement failed; continuing search without refined metrics. ID 487-60: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.912, -5.651, 0.005, 0.080 [refine-failed] ID 488-61: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.390, -4.964, 0.024, 0.058 ID 489-62: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.929, -6.340, 0.000, 0.187 36.283, 0.862, 1.200, -13.5, 19.4s ID 490-63: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.529, -6.405, 0.000, 0.072 ID 491-64: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.883, -6.407, 0.006, 0.363 18.517, 0.964, 0.313, -6.0, 8.8s ID 492-66: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.767, -5.725, 0.006, 0.098 ID 493-67: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.885, -7.220, 0.011, 0.055 9.770, 0.990, 0.087, -2.4, 8.6s ID 494-68: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.442, -4.635, 0.011, 0.103 ID 495-69: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.885, -7.220, 0.011, 0.073 9.774, 0.990, 0.087, -2.4, 8.4s ID 496-70: * 24 11 52 Pnna 1.25 8e 8e 4d 4c , vol=640.1 ų 0.772, -5.893, 0.007, 0.169 Metrics: Wr=9.7655, R2=0.9900, Chi2=0.0869, score=-2.4386, accepted=True, E=-7.2201, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=9.7655, R2=0.9900, Chi2=0.0869 Best structure saved to 0510/cifs/Match_O2Si_52.cif Accepted solution: spg=52, Wr=9.7655, R2=0.9900, Chi2=0.0869, score=-2.4386, E=-7.2201, dE=0.0003, Good fit found early: spg=52, R2=0.9900, Chi2=0.0869, dE_global=0.0003. Stopping search after pair 18/555 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 51.7s 2) Structure inference: 2h 13m 43.5s Total: 2h 21m 35.1s Best solution: spg=52, Wr=9.7655, R2=0.9900, Chi2=0.0869, score=-2.4386, E=-7.2201, dE=0.0003, Return best result in spg=52. Best inferred-SG score observed: -2.4386