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LiMnO2_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiMnO2
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.998
Chi20.0403
Rwp/Wr4.1272
Statusaccepted
Valid Structures145
Candidates171
Total Time50m 02.9s
Search Details
Phase 1 SGs149
Phase 2 Pairs93
Refined Structures64
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 68-14: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.486, -6.474, 0.023, 0.096 ID 69-15: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.630, -6.381, 0.079, 0.090 ID 70-17: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.437, -6.434, 0.019, 0.086 ID 71-18: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.414, -6.426, 0.030, 0.070 ID 72-19: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.488, -6.568, 0.025, 0.044 ID 73-20: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.412, -6.321, 0.099, 0.057 ID 74-21: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.648, -6.433, 0.074, 0.044 ID 75-23: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.630, -6.383, 0.080, 0.070 ID 76-25: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.460, -6.449, 0.015, 0.075 ID 77-26: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.634, -5.628, 0.073, 0.062 ID 78-27: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.817, -6.543, 0.014, 0.082 52.815, 0.680, 6.608, -21.4, 2.2s ID 79-28: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.540, -6.319, 0.024, 0.085 ID 80-29: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.412, -6.321, 0.100, 0.067 ID 81-31: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.745, -6.387, 0.024, 0.084 61.722, 0.564, 9.024, -25.6, 11.0s ID 82-32: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.797, -6.389, 0.038, 0.061 55.483, 0.647, 7.292, -22.7, 29.6s ID 83-33: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.431, -6.432, 0.022, 0.085 ID 84-34: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.423, -6.429, 0.023, 0.072 ID 85-35: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.594, -5.976, 0.104, 0.089 ID 86-36: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.781, -6.470, 0.025, 0.066 63.712, 0.535, 9.615, -26.6, 2.4s ID 87-38: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.407, -6.422, 0.032, 0.085 ID 88-40: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.596, -6.373, 0.063, 0.052 ID 89-41: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.606, -6.235, 0.151, 0.097 ID 90-45: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.812, -6.543, 0.015, 0.080 53.469, 0.673, 6.772, -21.7, 2.3s ID 91-46: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.786, -6.389, 0.034, 0.094 56.960, 0.628, 7.685, -23.4, 14.1s ID 92-48: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.835, -6.544, 0.016, 0.064 50.650, 0.706, 6.077, -20.4, 1.9s [best-energy-ok] ID 93-50: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.413, -6.425, 0.028, 0.089 ID 94-52: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.487, -6.568, 0.025, 0.085 ID 95-54: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.452, -6.447, 0.017, 0.078 ID 96-56: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.479, -6.515, 0.020, 0.062 ID 97-57: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.814, -6.544, 0.016, 0.097 54.271, 0.663, 6.977, -22.1, 1.4s ID 98-60: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.837, -6.544, 0.019, 0.071 50.498, 0.708, 6.040, -20.3, 2.1s [best-energy-ok] ID 99-62: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.825, -6.544, 0.016, 0.036 51.801, 0.693, 6.356, -21.0, 1.9s ID 100-64: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.813, -6.543, 0.015, 0.096 53.393, 0.673, 6.753, -21.7, 2.5s ID 101-67: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.478, -6.515, 0.022, 0.086 ID 102-69: * 16 15 19 P212121 4.06 4a 4a 4a 4a , vol=153.6 ų 0.781, -6.470, 0.025, 0.083 64.182, 0.528, 9.758, -26.8, 2.5s Metrics: Wr=50.4976, R2=0.7079, Chi2=6.0403, score=-20.3452, accepted=False, E=-6.5439, dE=0.0240 Final refinement results: Wr=50.4976, R2=0.7079, Chi2=6.0403 Best structure saved to 0510/cifs/Match_LiMnO2_19.cif [Pair 7/93] vol=153.6 ų, spg=33, dims= 10.086 5.302 2.873: 1 WP choices. WP #1: spg=33, count=97, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 103-1: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.827, -6.529, 0.018, 0.088 61.781, 0.563, 9.041, -25.7, 2.7s [best-energy-ok] ID 104-2: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.834, -6.519, 0.024, 0.081 56.911, 0.629, 7.672, -23.4, 3.9s [best-energy-ok] ID 105-4: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.641, -6.455, 0.003, 0.087 ID 106-5: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.766, -6.330, 0.026, 0.088 64.283, 0.527, 9.788, -26.9, 1.9s ID 107-6: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.827, -6.559, 0.006, 0.083 55.035, 0.653, 7.175, -22.5, 3.7s [best-energy-ok] ID 108-7: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.487, -6.297, 0.073, 0.079 ID 109-8: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.839, -6.517, 0.028, 0.088 55.415, 0.648, 7.274, -22.6, 2.8s ID 110-9: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.743, -6.333, 0.023, 0.093 64.685, 0.521, 9.911, -27.1, 2.6s ID 111-10: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.965, -6.605, 0.005, 0.077 4.157, 0.998, 0.041, -0.2, 2.6s [best-energy-ok] ID 112-12: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.958, -6.604, 0.004, 0.068 4.224, 0.998, 0.042, -0.2, 3.2s ID 113-13: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.563, -6.397, 0.002, 0.058 ID 114-14: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.438, -6.569, 0.015, 0.089 ID 115-16: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.580, -6.032, 0.147, 0.354 ID 116-17: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.881, -6.536, 0.013, 0.080 51.261, 0.699, 6.224, -20.7, 3.4s ID 117-18: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.969, -6.604, 0.005, 0.072 4.127, 0.998, 0.040, -0.2, 2.1s [best-energy-ok] ID 118-19: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.595, -5.982, 0.132, 0.092 ID 119-20: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.537, -6.486, 0.029, 0.088 ID 120-25: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.838, -6.532, 0.018, 0.056 59.602, 0.593, 8.415, -24.6, 2.7s ID 121-26: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.566, -6.398, 0.006, 0.067 ID 122-28: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.515, -6.440, 0.007, 0.189 ID 123-29: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.968, -6.604, 0.007, 0.093 4.127, 0.998, 0.040, -0.2, 2.6s ID 124-30: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.967, -6.605, 0.003, 0.073 4.156, 0.998, 0.041, -0.2, 2.6s ID 125-31: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.953, -6.604, 0.003, 0.070 4.251, 0.998, 0.043, -0.2, 3.1s ID 126-32: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.740, -6.332, 0.024, 0.089 64.476, 0.524, 9.847, -27.0, 2.1s ID 127-33: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.529, -6.486, 0.031, 0.052 ID 128-34: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.802, -6.533, 0.006, 0.079 62.937, 0.546, 9.383, -26.2, 1.4s ID 129-37: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.957, -6.604, 0.003, 0.092 4.223, 0.998, 0.042, -0.2, 3.2s ID 130-38: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.549, -6.484, 0.030, 0.094 ID 131-41: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.566, -6.398, 0.008, 0.068 ID 132-43: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.962, -6.605, 0.002, 0.077 4.175, 0.998, 0.041, -0.2, 3.0s ID 133-45: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.594, -6.477, 0.033, 0.080 ID 134-46: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.845, -6.558, 0.007, 0.072 53.357, 0.674, 6.744, -21.7, 3.3s ID 135-47: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.965, -6.605, 0.006, 0.093 4.171, 0.998, 0.041, -0.2, 2.9s ID 136-48: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.596, -6.373, 0.062, 0.086 ID 137-50: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.852, -6.533, 0.017, 0.086 56.133, 0.639, 7.464, -23.0, 2.4s ID 138-54: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.596, -6.373, 0.055, 0.081 ID 139-55: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.721, -6.518, 0.019, 0.079 67.098, 0.484, 10.664, -28.2, 3.2s ID 140-57: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.968, -6.604, 0.007, 0.083 4.127, 0.998, 0.040, -0.2, 3.0s ID 141-60: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.963, -6.604, 0.008, 0.092 4.128, 0.998, 0.040, -0.2, 12.0s ID 142-63: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.472, -6.506, 0.033, 0.097 ID 143-64: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.799, -6.560, 0.004, 0.081 58.888, 0.603, 8.214, -24.3, 2.0s ID 144-67: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.746, -6.538, 0.002, 0.083 67.226, 0.482, 10.705, -28.3, 1.6s ID 145-69: * 16 15 33 Pna21 4.06 4a 4a 4a 4a , vol=153.6 ų 0.960, -6.605, 0.006, 0.064 4.207, 0.998, 0.042, -0.2, 2.7s Metrics: Wr=4.1272, R2=0.9980, Chi2=0.0403, score=-0.1619, accepted=True, E=-6.6037, dE=0.0014 Early stop: excellent solution found. Final refinement results: Wr=4.1272, R2=0.9980, Chi2=0.0403 Best structure saved to 0510/cifs/Match_LiMnO2_33.cif Accepted solution: spg=33, Wr=4.1272, R2=0.9980, Chi2=0.0403, score=-0.1619, E=-6.6037, dE=0.0014, Good fit found early: spg=33, R2=0.9980, Chi2=0.0403, dE_global=0.0014. Stopping search after pair 7/93 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 39.5s 2) Structure inference: 33m 23.4s Total: 50m 02.9s Best solution: spg=33, Wr=4.1272, R2=0.9980, Chi2=0.0403, score=-0.1619, E=-6.6037, dE=0.0014, Return best result in spg=33. Best inferred-SG score observed: -0.1619