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NaO3V_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaNaO3V
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9976
Chi20.0284
Rwp/Wr4.7018
Statusaccepted
Valid Structures92
Candidates507
Total Time34m 42.0s
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Search Details

Phase 1 SGs61
Phase 2 Pairs192
Refined Structures57
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

ID  9-12: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.853, -5.897, 0.043, 0.085 28.138,  0.912,  1.017, -10.1, 15.6s
ID 10-13: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.843, -6.608, 0.009, 0.069 52.379,  0.697,  3.526, -20.6, 3.1s
ID 11-14: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.897, -6.546, 0.015, 0.096  6.416,  0.995,  0.053, -1.1, 5.4s
ID 12-15: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.956, -6.671, 0.000, 0.090  4.707,  0.998,  0.028, -0.4, 5.2s [best-energy-ok]
ID 13-16: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.703, -5.749, 0.006, 0.081
ID 14-17: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.581, -6.441, 0.011, 0.098
ID 15-18: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.710, -6.468, 0.022, 0.070 83.533,  0.229,  8.967, -34.9, 3.4s
ID 16-19: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.616, -6.462, 0.004, 0.080
ID 17-20: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.674, -6.549, 0.026, 0.078
ID 18-21: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.687, -6.414, 0.003, 0.086
ID 19-24: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.821, -6.605, 0.003, 0.088 62.565,  0.567,  5.030, -25.2, 3.7s
ID 20-25: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.949, -6.670, 0.004, 0.088  4.749,  0.998,  0.029, -0.4, 5.5s
ID 21-26: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.628, -5.879, 0.046, 0.092
ID 22-27: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.899, -6.663, 0.009, 0.065  4.702,  0.998,  0.028, -0.4, 4.1s [best-energy-ok]
ID 23-28: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.850, -6.545, 0.006, 0.078 18.625,  0.962,  0.446, -6.1, 8.7s
ID 24-29: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.629, -6.027, 0.031, 0.089
ID 25-30: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.901, -6.543, 0.006, 0.074  6.865,  0.995,  0.061, -1.3, 6.2s
ID 26-31: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.944, -6.667, 0.003, 0.085 33.508,  0.876,  1.443, -12.4, 4.6s
ID 27-32: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.446, -6.464, 0.010, 0.064
ID 28-33: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.932, -6.674, 0.001, 0.070  4.710,  0.998,  0.029, -0.4, 4.3s
ID 29-34: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.717, -5.992, 0.026, 0.073
ID 30-35: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.709, -6.469, 0.009, 0.077 84.978,  0.202,  9.280, -35.5, 27.0s
ID 31-36: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.706, -6.559, 0.038, 0.098 55.430,  0.660,  3.948, -22.0, 2.3s
ID 32-37: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.437, -6.466, 0.009, 0.044
ID 33-38: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.868, -5.893, 0.001, 0.077 16.817,  0.969,  0.363, -5.3, 8.6s
ID 34-39: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.682, -6.392, 0.005, 0.097
ID 35-40: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.825, -6.599, 0.006, 0.256 61.245,  0.585,  4.820, -24.6, 3.3s
ID 36-41: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.941, -6.666, 0.005, 0.159  6.814,  0.995,  0.060, -1.2, 4.5s
ID 37-42: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.660, -5.720, 0.018, 0.083
ID 38-43: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.833, -6.607, 0.000, 0.081 59.623,  0.607,  4.568, -23.9, 4.5s
ID 39-44: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.839, -6.608, 0.008, 0.082 54.128,  0.676,  3.765, -21.4, 3.6s
ID 40-45: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.423, -5.844, 0.002, 0.070
ID 41-46: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.837, -6.545, 0.005, 0.066 24.184,  0.935,  0.752, -8.4, 9.1s
ID 42-48: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.879, -5.895, 0.003, 0.059 15.813,  0.972,  0.321, -4.9, 8.9s
ID 43-50: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.722, -6.544, 0.024, 0.093 83.372,  0.232,  8.932, -34.8, 10.8s
ID 44-51: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.710, -6.558, 0.039, 0.054 54.879,  0.667,  3.870, -21.7, 2.1s
ID 45-52: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.912, -6.664, 0.009, 0.061 46.982,  0.756,  2.837, -18.2, 4.2s
ID 46-53: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.856, -6.666, 0.009, 0.077 74.387,  0.388,  7.111, -30.6, 5.4s
ID 47-54: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.574, -6.031, 0.003, 0.085
ID 48-55: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.655, -5.965, 0.026, 0.071
ID 49-56: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.816, -5.969, 0.012, 0.085  4.724,  0.998,  0.029, -0.4, 14.2s
ID 50-57: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.766, -5.985, 0.039, 0.089
ID 51-59: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.660, -6.506, 0.022, 0.098
ID 52-60: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.867, -6.546, 0.016, 0.084  4.706,  0.998,  0.028, -0.4, 4.8s
ID 53-61: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.736, -6.453, 0.006, 0.097 81.287,  0.270,  8.491, -33.8, 19.6s
ID 54-62: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.948, -6.669, 0.005, 0.085  4.930,  0.997,  0.031, -0.5, 6.7s
ID 55-63: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.702, -6.545, 0.023, 0.079 84.010,  0.220,  9.069, -35.1, 16.0s
ID 56-64: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.468, -6.376, 0.042, 0.157
ID 57-66: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.709, -6.546, 0.025, 0.069 83.908,  0.222,  9.047, -35.0, 14.8s
ID 58-67: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.718, -6.467, 0.026, 0.077 83.889,  0.222,  9.043, -35.0, 3.7s
ID 59-68: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.831, -6.605, 0.007, 0.085 58.045,  0.628,  4.330, -23.1, 3.4s
ID 60-69: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.836, -6.608, 0.006, 0.096 56.342,  0.649,  4.079, -22.4, 3.7s
ID 61-70: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.602, -5.781, 0.027, 0.096
ID 62-71: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.833, -6.567, 0.017, 0.098 57.609,  0.633,  4.265, -22.9, 4.1s
ID 63-73: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.949, -6.668, 0.001, 0.091 24.118,  0.936,  0.747, -8.4, 4.8s
ID 64-74: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.743, -6.462, 0.030, 0.083 81.622,  0.264,  8.561, -34.0, 4.9s
ID 65-75: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.636, -6.020, 0.031, 0.093
ID 66-76: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.707, -6.461, 0.020, 0.143 83.562,  0.228,  8.973, -34.9, 23.9s
ID 67-77: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.705, -6.469, 0.009, 0.049 85.499,  0.192,  9.394, -35.8, 29.1s
ID 68-78: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.853, -6.666, 0.010, 0.091 23.260,  0.940,  0.695, -8.0, 5.4s
ID 69-80: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.631, -6.347, 0.023, 0.188
ID 70-81: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.661, -5.967, 0.013, 0.074
ID 71-86: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.608, -5.928, 0.043, 0.087
ID 72-87: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.825, -6.439, 0.003, 0.076 66.523,  0.511,  5.687, -27.0, 3.6s
ID 73-88: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.465, -6.002, 0.043, 0.055
ID 74-89: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.462, -6.002, 0.044, 0.054
ID 75-90: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.491, -6.291, 0.022, 0.096
ID 76-91: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.724, -5.867, 0.028, 0.095
ID 77-92: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.835, -6.607, 0.005, 0.088 58.578,  0.621,  4.409, -23.4, 2.8s
ID 78-93: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.949, -6.669, 0.005, 0.072  4.714,  0.998,  0.029, -0.4, 4.9s
ID 79-94: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.948, -6.668, 0.003, 0.097 63.404,  0.556,  5.166, -25.6, 4.1s
ID 80-95: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.729, -6.544, 0.025, 0.084 82.919,  0.240,  8.835, -34.6, 3.0s
ID 81-96: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.951, -6.671, 0.004, 0.072  4.706,  0.998,  0.028, -0.4, 5.3s
ID 82-98: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.636, -6.022, 0.029, 0.093
ID 83-100: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.637, -5.919, 0.058, 0.092
ID 84-101: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.709, -6.528, 0.017, 0.081 81.570,  0.265,  8.550, -33.9, 36.8s
ID 85-102: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.692, -5.900, 0.001, 0.081
ID 86-103: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.841, -6.607, 0.011, 0.090 51.772,  0.704,  3.444, -20.3, 2.8s
ID 87-104: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.807, -5.966, 0.013, 0.079  4.702,  0.998,  0.028, -0.4, 5.1s
ID 88-105: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.947, -6.668, 0.004, 0.081  4.705,  0.998,  0.028, -0.4, 5.4s
ID 89-106: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.582, -5.872, 0.066, 0.095
ID 90-107: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.835, -6.608, 0.003, 0.077 58.709,  0.619,  4.429, -23.4, 2.7s
ID 91-109: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.867, -6.598, 0.009, 0.321 51.068,  0.712,  3.351, -20.0, 6.9s
  Refinement failed; continuing search without refined metrics.
ID 92-110: * 20  18   33 Pna21          2.76 4a 4a 4a 4a 4a ,  vol=293.8 Å³ 0.741, -6.484, 0.007, 0.162 [refine-failed]
Metrics: Wr=4.7018, R2=0.9976, Chi2=0.0284, score=-0.3901, accepted=True, E=-6.6628, dE=0.0109
Early stop: excellent solution found.

Final refinement results: Wr=4.7018, R2=0.9976, Chi2=0.0284
Best structure saved to 0510/cifs/Match_NaO3V_33.cif
Accepted solution: spg=33, Wr=4.7018, R2=0.9976, Chi2=0.0284, score=-0.3901, E=-6.6628, dE=0.0109, 
Good fit found early: spg=33, R2=0.9976, Chi2=0.0284, dE_global=0.0109. Stopping search after pair 3/192 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 32.5s
  2) Structure inference: 29m 09.5s
  Total: 34m 42.0s
Best solution: spg=33, Wr=4.7018, R2=0.9976, Chi2=0.0284, score=-0.3901, E=-6.6628, dE=0.0109, 
Return best result in spg=33.
Best inferred-SG score observed: -0.3901