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O2Si_92
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemtetragonal
Input SG92
Solved SG96
R20.997
Chi20.0209
Rwp/Wr5.2745
Statusaccepted
Valid Structures70
Candidates6597
Total Time20m 09.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs2583
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 6-3: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.565, -5.728, 0.023, 0.026 ID 7-4: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.565, -5.728, 0.023, 0.026 ID 8-5: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.566, -5.728, 0.024, 0.099 [Pair 2/2583] vol=183.7 ų, spg=47, dims= 5.085 7.098 5.088: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']] ID 9-1: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.479, -4.212, 0.019, 0.021 ID 10-3: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.292, -2.945, 0.035, 0.018 ID 11-4: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.292, -2.945, 0.035, 0.018 ID 12-5: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.479, -4.212, 0.019, 0.021 WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']] ID 13-1: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.566, -5.728, 0.024, 0.099 ID 14-3: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.565, -5.728, 0.023, 0.026 ID 15-4: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.565, -5.728, 0.023, 0.026 ID 16-5: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.566, -5.728, 0.024, 0.099 [Pair 3/2583] vol=183.7 ų, spg=47, dims= 5.085 5.088 7.098: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']] ID 17-1: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.553, -4.195, 0.019, 0.019 ID 18-5: * 3 4 47 Pmmm 0.54 2r 1h , vol=183.7 ų 0.553, -4.195, 0.019, 0.019 WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']] ID 19-1: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.269, -3.784, 0.007, 0.043 ID 20-3: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.489, -6.017, 0.000, 0.091 ID 21-4: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.489, -6.017, 0.000, 0.091 ID 22-5: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.269, -3.784, 0.007, 0.043 ID 23-6: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.488, -6.017, 0.001, 0.089 ID 24-7: * 3 4 47 Pmmm 0.54 2r 1e , vol=183.7 ų 0.488, -6.017, 0.001, 0.089 [Pair 4/2583] vol=367.1 ų, spg=21, dims= 7.196 7.188 7.098: 1 WP choices. WP #1: spg=21, count=7, dof=1, n_wps=2, wyckoff=[['4k'], ['2a']] ID 25-1: * 6 4 21 C222 0.54 4k 2a , vol=367.1 ų 0.680, -1.886, 0.011, 0.035 ID 26-2: * 6 4 21 C222 0.54 4k 2a , vol=367.1 ų 0.389, -3.518, 0.031, 0.000 ID 27-5: * 6 4 21 C222 0.54 4k 2a , vol=367.1 ų 0.680, -1.886, 0.011, 0.035 ID 28-6: * 6 4 21 C222 0.54 4k 2a , vol=367.1 ų 0.455, -3.483, 0.034, 0.302 ID 29-7: * 6 4 21 C222 0.54 4k 2a , vol=367.1 ų 0.455, -3.483, 0.034, 0.302 [Pair 5/2583] vol=183.7 ų, spg=57, dims= 7.098 5.085 5.088: 1 WP choices. WP #1: spg=57, count=1, dof=4, n_wps=2, wyckoff=[['8e'], ['4c']] ID 30-1: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.514, -5.334, 0.050, 0.097 ID 31-3: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.733, -5.447, 0.006, 0.157 ID 32-6: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.395, -4.808, 0.077, 0.058 ID 33-7: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.147, -6.695, 0.033, 0.057 ID 34-8: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.147, -6.695, 0.031, 0.082 ID 35-12: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.733, -5.447, 0.006, 0.157 ID 36-16: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.147, -6.695, 0.033, 0.038 ID 37-17: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.308, -4.665, 0.006, 0.119 ID 38-18: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.255, -4.591, 0.097, 0.485 ID 39-21: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.421, -4.780, 0.034, 0.068 ID 40-22: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.664, -5.451, 0.002, 0.089 ID 41-23: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.720, -5.448, 0.003, 0.091 ID 42-25: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.698, -5.449, 0.000, 0.092 [Pair 6/2583] vol=183.7 ų, spg=57, dims= 5.088 7.098 5.085: 1 WP choices. WP #1: spg=57, count=1, dof=4, n_wps=2, wyckoff=[['8e'], ['4c']] ID 43-2: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.864, -5.398, 0.013, 0.417 17.172, 0.969, 0.221, -5.5, 12.6s ID 44-3: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.401, -5.465, 0.003, 0.098 ID 45-6: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.429, -5.488, 0.024, 0.065 ID 46-7: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.324, -5.162, 0.027, 0.021 ID 47-8: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.336, -5.463, 0.006, 0.075 ID 48-12: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.347, -5.464, 0.007, 0.085 ID 49-13: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.380, -5.465, 0.005, 0.048 ID 50-16: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.870, -5.329, 0.019, 0.100 17.468, 0.968, 0.229, -5.6, 5.2s ID 51-17: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.382, -5.465, 0.008, 0.070 ID 52-18: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.864, -5.398, 0.013, 0.417 17.172, 0.969, 0.221, -5.5, 5.3s ID 53-22: * 12 7 57 Pbcm 2.17 8e 4c , vol=183.7 ų 0.374, -5.465, 0.007, 0.097 [Pair 7/2583] vol=183.6 ų, spg=96, dims= 5.085 7.098: 1 WP choices. WP #1: spg=96, count=2, dof=4, n_wps=2, wyckoff=[['8b'], ['4a']] ID 54-1: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.000, 0.070 5.277, 0.997, 0.021, -0.6, 1.8s [best-energy-ok] ID 55-3: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.000, 0.077 5.280, 0.997, 0.021, -0.6, 2.1s ID 56-4: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.889, -7.914, 0.003, 0.067 5.283, 0.997, 0.021, -0.6, 2.5s ID 57-5: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.001, 0.040 5.275, 0.997, 0.021, -0.6, 2.2s [best-energy-ok] ID 58-6: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.888, -7.914, 0.007, 0.051 5.284, 0.997, 0.021, -0.6, 2.1s ID 59-7: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.001, 0.075 5.277, 0.997, 0.021, -0.6, 2.0s ID 60-10: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.273, -5.487, 0.042, 0.074 ID 61-12: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.892, -7.913, 0.009, 0.072 5.282, 0.997, 0.021, -0.6, 2.0s ID 62-13: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.000, 0.099 5.283, 0.997, 0.021, -0.6, 2.2s ID 63-14: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.001, 0.074 5.283, 0.997, 0.021, -0.6, 2.2s ID 64-15: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.001, 0.087 5.281, 0.997, 0.021, -0.6, 2.5s ID 65-16: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.892, -7.913, 0.008, 0.065 5.281, 0.997, 0.021, -0.6, 2.2s ID 66-17: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.896, -7.905, 0.026, 0.346 5.682, 0.997, 0.024, -0.8, 2.3s ID 67-18: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.000, 0.038 5.281, 0.997, 0.021, -0.6, 2.1s ID 68-20: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.002, 0.051 5.276, 0.997, 0.021, -0.6, 1.9s ID 69-21: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.277, -5.774, 0.256, 0.065 ID 70-22: * 12 6 96 P43212 2.17 8b 4a , vol=183.6 ų 0.890, -7.914, 0.000, 0.060 5.283, 0.997, 0.021, -0.6, 2.0s Metrics: Wr=5.2745, R2=0.9970, Chi2=0.0209, score=-0.6184, accepted=True, E=-7.9140, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.2745, R2=0.9970, Chi2=0.0209 Best structure saved to 0510/cifs/Match_O2Si_96.cif Accepted solution: spg=96, Wr=5.2745, R2=0.9970, Chi2=0.0209, score=-0.6184, E=-7.9140, dE=0.0000, Good fit found early: spg=96, R2=0.9970, Chi2=0.0209, dE_global=0.0000. Stopping search after pair 7/2583 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 08.5s 2) Structure inference: 8m 01.0s Total: 20m 09.5s Best solution: spg=96, Wr=5.2745, R2=0.9970, Chi2=0.0209, score=-0.6184, E=-7.9140, dE=0.0000, Return best result in spg=96. Best inferred-SG score observed: -0.6184