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O2Si_20
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemorthorhombic
Input SG20
Solved SG20
R20.9977
Chi20.0595
Rwp/Wr4.3219
Statusaccepted
Valid Structures474
Candidates2555
Total Time1h 27m 38.1s
Search Details
Phase 1 SGs113
Phase 2 Pairs899
Refined Structures29
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 394-9: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.638, -6.751, 0.033, 0.090 ID 395-10: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.649, -6.742, 0.031, 0.080 ID 396-12: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.488, -5.609, 0.005, 0.481 ID 397-13: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.572, -6.723, 0.027, 0.128 ID 398-15: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.607, -5.678, 0.005, 0.098 ID 399-16: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.478, -6.691, 0.026, 0.088 ID 400-17: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.632, -6.736, 0.029, 0.071 ID 401-18: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.512, -6.743, 0.027, 0.045 ID 402-19: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.607, -6.753, 0.033, 0.091 ID 403-21: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.610, -6.737, 0.031, 0.088 ID 404-22: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.638, -5.693, 0.007, 0.087 ID 405-23: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.520, -4.711, 0.000, 0.068 ID 406-24: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.568, -6.747, 0.030, 0.073 ID 407-28: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.594, -5.655, 0.010, 0.354 ID 408-29: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.629, -5.692, 0.005, 0.083 ID 409-30: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.574, -6.725, 0.027, 0.056 ID 410-32: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.668, -6.744, 0.033, 0.072 ID 411-33: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.515, -6.744, 0.028, 0.073 ID 412-39: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.574, -6.725, 0.026, 0.124 ID 413-40: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.623, -5.659, 0.001, 0.075 ID 414-41: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.628, -5.784, 0.028, 0.156 ID 415-42: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.634, -6.735, 0.029, 0.074 ID 416-43: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.592, -6.751, 0.030, 0.078 ID 417-46: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.414, -6.237, 0.024, 0.074 ID 418-47: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.418, -6.666, 0.051, 0.088 ID 419-48: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.635, -5.692, 0.008, 0.070 ID 420-49: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.521, -6.741, 0.027, 0.077 ID 421-50: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.639, -5.523, 0.011, 0.100 ID 422-53: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.522, -6.742, 0.027, 0.049 ID 423-54: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.587, -5.695, 0.005, 0.443 ID 424-58: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.664, -6.746, 0.034, 0.070 ID 425-59: * 24 10 56 Pccn 1.16 8e 4c 4a 8e , vol=687.9 ų 0.630, -5.639, 0.009, 0.465 [Pair 22/899] vol=344.0 ų, spg=20, dims= 8.227 8.770 4.767: 2 WP choices. WP #1: spg=20, count=1, dof=9, n_wps=3, wyckoff=[['8c', '8c'], ['8c']] ID 426-3: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.826, -5.728, 0.016, 0.086 55.202, 0.618, 9.706, -23.1, 20.1s ID 427-4: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.655, -6.562, 0.014, 0.056 ID 428-5: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.714, -6.909, 0.008, 0.096 ID 429-8: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.718, -6.909, 0.002, 0.057 ID 430-11: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.658, -6.859, 0.010, 0.069 ID 431-12: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.442, -5.110, 0.009, 0.091 ID 432-13: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.387, -6.371, 0.031, 0.070 ID 433-14: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.820, -6.659, 0.008, 0.065 62.350, 0.513, 12.382, -26.6, 5.3s ID 434-17: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.654, -6.562, 0.014, 0.084 ID 435-18: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.561, -5.710, 0.042, 0.061 ID 436-19: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.721, -6.908, 0.002, 0.086 ID 437-21: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.564, -5.705, 0.038, 0.087 ID 438-26: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.776, -6.626, 0.045, 0.045 ID 439-29: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.403, -6.750, 0.081, 0.081 ID 440-31: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.657, -6.859, 0.013, 0.084 ID 441-32: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.855, -6.331, 0.036, 0.073 50.063, 0.686, 7.982, -20.6, 22.7s ID 442-36: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.442, -6.740, 0.076, 0.067 ID 443-41: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.708, -5.853, 0.027, 0.138 ID 444-45: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.654, -5.595, 0.023, 0.097 ID 445-48: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.736, -6.737, 0.043, 0.070 ID 446-53: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.701, -5.300, 0.017, 0.084 ID 447-55: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.578, -5.632, 0.028, 0.106 ID 448-60: * 24 12 20 C2221 2.32 8c 8c 8c , vol=344.0 ų 0.717, -6.909, 0.002, 0.122 WP #2: spg=20, count=6, dof=8, n_wps=4, wyckoff=[['8c', '4b', '4a'], ['8c']] ID 449-1: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.540, -5.398, 0.203, 0.047 ID 450-2: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.711, -5.156, 0.026, 0.063 ID 451-3: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.953, -7.893, 0.003, 0.071 4.327, 0.998, 0.060, -0.2, 2.2s [best-energy-ok] ID 452-5: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.732, -5.724, 0.017, 0.061 ID 453-8: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.905, -7.883, 0.005, 0.094 4.322, 0.998, 0.060, -0.2, 2.9s [best-energy-ok] ID 454-11: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.944, -7.890, 0.011, 0.078 4.322, 0.998, 0.060, -0.2, 2.8s ID 455-13: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.953, -7.892, 0.006, 0.096 4.327, 0.998, 0.060, -0.2, 2.4s ID 456-15: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.906, -7.883, 0.007, 0.087 4.322, 0.998, 0.060, -0.2, 2.3s ID 457-17: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.646, -5.827, 0.012, 0.057 ID 458-18: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.661, -7.392, 0.055, 0.087 ID 459-19: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.641, -5.781, 0.005, 0.088 ID 460-20: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.943, -7.890, 0.014, 0.067 4.322, 0.998, 0.059, -0.2, 2.1s [best-energy-ok] ID 461-22: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.905, -7.883, 0.005, 0.095 4.349, 0.998, 0.060, -0.3, 2.9s ID 462-23: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.912, -7.884, 0.009, 0.076 4.322, 0.998, 0.059, -0.2, 7.3s ID 463-24: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.841, -5.761, 0.023, 0.058 23.633, 0.930, 1.779, -8.4, 11.2s ID 464-26: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.636, -5.768, 0.004, 0.085 ID 465-32: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.915, -7.884, 0.011, 0.098 4.323, 0.998, 0.060, -0.2, 2.8s ID 466-35: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.719, -5.309, 0.002, 0.088 ID 467-36: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.953, -7.893, 0.002, 0.069 4.327, 0.998, 0.060, -0.2, 2.2s ID 468-37: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.623, -5.914, 0.001, 0.073 ID 469-38: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.911, -7.884, 0.010, 0.091 4.327, 0.998, 0.060, -0.2, 3.7s ID 470-45: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.921, -7.885, 0.013, 0.095 4.322, 0.998, 0.060, -0.2, 2.7s ID 471-48: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.661, -7.392, 0.056, 0.064 ID 472-53: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.945, -7.876, 0.028, 0.499 4.322, 0.998, 0.059, -0.2, 2.8s ID 473-54: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.792, -5.355, 0.029, 0.083 58.071, 0.578, 10.740, -24.5, 21.7s ID 474-55: * 24 11 20 C2221 2.32 8c 4b 4a 8c , vol=344.0 ų 0.895, -7.881, 0.004, 0.080 4.372, 0.998, 0.061, -0.3, 10.9s Metrics: Wr=4.3219, R2=0.9977, Chi2=0.0595, score=-0.2442, accepted=True, E=-7.8903, dE=0.0031 Early stop: excellent solution found. Final refinement results: Wr=4.3219, R2=0.9977, Chi2=0.0595 Best structure saved to 0510/cifs/Match_O2Si_20.cif Accepted solution: spg=20, Wr=4.3219, R2=0.9977, Chi2=0.0595, score=-0.2442, E=-7.8903, dE=0.0031, Good fit found early: spg=20, R2=0.9977, Chi2=0.0595, dE_global=0.0031. Stopping search after pair 22/899 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 51.8s 2) Structure inference: 1h 20m 46.4s Total: 1h 27m 38.1s Best solution: spg=20, Wr=4.3219, R2=0.9977, Chi2=0.0595, score=-0.2442, E=-7.8903, dE=0.0031, Return best result in spg=20. Best inferred-SG score observed: -0.2442