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MgO3V_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgO3V
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9983
Chi20.0276
Rwp/Wr4.0243
Statusaccepted
Valid Structures77
Candidates521
Total Time27m 11.9s
Search Details
Phase 1 SGs116
Phase 2 Pairs143
Refined Structures61
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
140 2 73 1169.6 0.0451 280 14 0.756 20.493 8.075 7.068 141 2 73 1169.6 0.0451 280 14 0.756 8.075 20.493 7.068 142 9 12 549.1 0.0462 1376 10 0.992 10.081 10.264 6.148 59.680 143 9 12 555.1 0.0499 1646 12 1.224 14.425 4.064 9.709 77.270 [Pair 1/143] vol=290.7 ų, spg=9, dims= 5.337 10.264 5.307 89.970: 1 WP choices. WP #1: spg=9, count=11, dof=15, n_wps=5, wyckoff=[['4a'], ['4a', '4a', '4a'], ['4a']] ID 1-1: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.071 4.784, 0.998, 0.039, -0.4, 8.4s [best-energy-ok] ID 2-2: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.672, -6.865, 0.017, 0.064 ID 3-4: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.078 4.929, 0.997, 0.041, -0.5, 3.4s ID 4-5: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.075 4.761, 0.998, 0.039, -0.4, 3.0s [best-energy-ok] ID 5-6: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.665, -6.707, 0.040, 0.089 ID 6-8: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.669, -6.800, 0.038, 0.060 ID 7-9: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.711, -6.871, 0.017, 0.089 86.966, 0.196, 12.912, -37.1, 8.6s ID 8-11: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.713, -6.872, 0.012, 0.073 86.658, 0.202, 12.820, -36.9, 3.9s ID 9-12: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.849, -6.781, 0.018, 0.092 57.615, 0.647, 5.667, -23.2, 1.9s ID 10-13: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.045 4.824, 0.998, 0.040, -0.4, 2.7s ID 11-15: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.819, -6.904, 0.008, 0.091 56.738, 0.658, 5.496, -22.8, 3.9s ID 12-16: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.075 5.015, 0.997, 0.043, -0.5, 2.6s ID 13-17: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.082 4.024, 0.998, 0.028, -0.1, 2.8s [best-energy-ok] ID 14-18: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.890, -5.007, 0.055, 0.085 37.056, 0.854, 2.344, -14.0, 7.8s ID 15-19: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.095 10.114, 0.989, 0.175, -2.6, 2.9s ID 16-20: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.897, -6.899, 0.007, 0.057 9.956, 0.989, 0.169, -2.5, 4.7s ID 17-23: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.128, 0.003, 0.091 4.137, 0.998, 0.029, -0.2, 3.2s ID 18-24: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.690, -6.669, 0.045, 0.091 ID 19-25: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.846, -6.781, 0.020, 0.110 57.898, 0.644, 5.723, -23.3, 1.4s ID 20-26: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.901, -6.471, 0.015, 0.080 13.807, 0.980, 0.325, -4.1, 3.4s ID 21-27: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.660, -6.864, 0.012, 0.039 ID 22-29: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.667, -6.801, 0.042, 0.081 ID 23-30: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.910, -6.984, 0.015, 0.095 8.962, 0.991, 0.137, -2.1, 3.3s ID 24-31: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.806, -6.784, 0.014, 0.083 64.714, 0.555, 7.150, -26.5, 1.4s ID 25-33: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.684, -6.714, 0.025, 0.094 ID 26-34: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.894, -6.982, 0.035, 0.053 9.806, 0.990, 0.164, -2.5, 4.7s ID 27-35: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.579, -6.818, 0.008, 0.058 ID 28-37: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.717, -6.871, 0.015, 0.075 86.324, 0.208, 12.722, -36.8, 8.1s ID 29-38: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.815, -6.649, 0.057, 0.309 64.193, 0.562, 7.035, -26.2, 2.1s ID 30-40: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.805, -6.784, 0.014, 0.086 64.312, 0.560, 7.061, -26.3, 1.3s ID 31-41: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.857, -6.980, 0.042, 0.077 22.220, 0.948, 0.843, -7.6, 6.6s ID 32-42: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.847, -6.781, 0.019, 0.056 57.782, 0.645, 5.700, -23.3, 1.2s ID 33-43: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.850, -6.781, 0.021, 0.066 56.022, 0.666, 5.358, -22.5, 1.7s ID 34-44: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.712, -6.763, 0.025, 0.081 79.750, 0.324, 10.858, -33.6, 9.8s ID 35-46: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.885, -6.902, 0.005, 0.069 10.209, 0.989, 0.178, -2.6, 9.4s ID 36-48: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.769, -6.831, 0.023, 0.064 68.290, 0.504, 7.962, -28.2, 2.8s ID 37-49: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.613, -6.930, 0.027, 0.052 ID 38-50: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.851, -6.780, 0.022, 0.071 57.138, 0.653, 5.574, -23.0, 1.9s ID 39-51: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.847, -6.781, 0.016, 0.096 56.899, 0.656, 5.527, -22.9, 1.7s ID 40-52: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.776, -6.706, 0.002, 0.058 76.628, 0.376, 10.024, -32.1, 12.1s ID 41-54: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.617, -6.926, 0.019, 0.090 ID 42-55: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.910, -6.983, 0.007, 0.081 9.087, 0.991, 0.141, -2.2, 3.9s ID 43-56: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.062 4.092, 0.998, 0.029, -0.1, 3.4s ID 44-57: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.847, -6.781, 0.020, 0.036 57.587, 0.648, 5.661, -23.2, 1.9s ID 45-58: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.616, -6.926, 0.020, 0.090 ID 46-59: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.863, -6.980, 0.040, 0.073 52.580, 0.706, 4.720, -20.9, 3.3s ID 47-61: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.917, -6.985, 0.020, 0.059 8.099, 0.993, 0.112, -1.8, 3.5s ID 48-62: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.791, -6.890, 0.012, 0.090 60.863, 0.606, 6.324, -24.7, 1.8s ID 49-63: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.919, -6.985, 0.017, 0.084 8.055, 0.993, 0.111, -1.8, 3.5s ID 50-64: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.720, -6.871, 0.012, 0.075 85.720, 0.219, 12.544, -36.5, 13.9s ID 51-65: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.866, -6.981, 0.036, 0.078 21.492, 0.951, 0.789, -7.3, 6.5s ID 52-67: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.908, -6.892, 0.007, 0.087 10.463, 0.988, 0.187, -2.7, 4.1s ID 53-68: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.848, -6.781, 0.019, 0.072 57.581, 0.648, 5.660, -23.2, 1.5s ID 54-69: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.826, -6.777, 0.026, 0.075 66.504, 0.530, 7.551, -27.3, 5.4s ID 55-71: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.617, -6.926, 0.019, 0.071 ID 56-73: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.906, -6.984, 0.017, 0.071 8.413, 0.992, 0.121, -1.9, 3.3s ID 57-75: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.721, -6.815, 0.019, 0.077 78.346, 0.348, 10.479, -32.9, 1.7s ID 58-76: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.848, -6.906, 0.004, 0.069 51.948, 0.713, 4.607, -20.6, 3.4s ID 59-78: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.083 53.206, 0.699, 4.833, -21.2, 2.6s ID 60-79: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.061 5.829, 0.996, 0.058, -0.8, 2.5s ID 61-80: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.845, -6.981, 0.039, 0.048 58.151, 0.641, 5.773, -23.5, 2.2s ID 62-81: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.721, -6.870, 0.017, 0.084 85.463, 0.224, 12.469, -36.3, 6.3s ID 63-82: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.615, -6.926, 0.020, 0.078 ID 64-83: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.006, 0.193 5.340, 0.997, 0.049, -0.7, 2.5s ID 65-84: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.712, -6.872, 0.013, 0.082 87.320, 0.190, 13.017, -37.2, 6.6s ID 66-85: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.677, -6.865, 0.018, 0.058 ID 67-86: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.002, 0.080 5.526, 0.997, 0.052, -0.7, 3.1s ID 68-87: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.919, -6.985, 0.020, 0.069 8.131, 0.993, 0.113, -1.8, 3.4s ID 69-89: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.894, -6.899, 0.008, 0.070 10.138, 0.989, 0.175, -2.6, 8.0s ID 70-90: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.062 4.574, 0.998, 0.036, -0.3, 2.8s ID 71-93: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.854, -6.980, 0.033, 0.095 22.014, 0.948, 0.827, -7.5, 7.6s ID 72-94: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.698, -6.800, 0.028, 0.050 ID 73-95: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.127, 0.003, 0.076 4.471, 0.998, 0.034, -0.3, 2.9s ID 74-96: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.958, -7.128, 0.003, 0.072 8.318, 0.993, 0.118, -1.9, 2.9s ID 75-97: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.909, -6.892, 0.006, 0.087 9.932, 0.990, 0.168, -2.5, 3.8s ID 76-98: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.819, -6.903, 0.006, 0.091 56.184, 0.665, 5.389, -22.6, 11.1s ID 77-100: * 20 19 9 Cc 2.82 4a 4a 4a 4a 4a , vol=290.7 ų 0.699, -6.715, 0.023, 0.067 Metrics: Wr=4.0243, R2=0.9983, Chi2=0.0276, score=-0.1179, accepted=True, E=-7.1269, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=4.0243, R2=0.9983, Chi2=0.0276 Best structure saved to 0510/cifs/Match_MgO3V_9.cif Accepted solution: spg=9, Wr=4.0243, R2=0.9983, Chi2=0.0276, score=-0.1179, E=-7.1269, dE=0.0007, Good fit found early: spg=9, R2=0.9983, Chi2=0.0276, dE_global=0.0007. Stopping search after pair 1/143 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 12.6s 2) Structure inference: 18m 59.3s Total: 27m 11.9s Best solution: spg=9, Wr=4.0243, R2=0.9983, Chi2=0.0276, score=-0.1179, E=-7.1269, dE=0.0007, Return best result in spg=9. Best inferred-SG score observed: -0.1179