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LiMnO2_9
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiMnO2
Crystal Systemmonoclinic
Input SG9
Solved SG9
R20.9974
Chi20.0227
Rwp/Wr4.9779
Statusaccepted
Valid Structures56
Candidates110
Total Time35m 20.5s
Search Details
Phase 1 SGs81
Phase 2 Pairs26
Refined Structures56
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
2 1 9 156.5 0.0004 76 0 0.010 3.132 4.976 12.668 52.450 3 5 15 156.5 0.0005 114 0 0.013 3.132 4.975 11.043 65.450 4 5 15 156.5 0.0004 119 0 0.013 3.132 4.976 12.668 52.450 5 1 9 156.5 0.0004 68 1 0.014 3.132 4.975 10.149 81.750 6 5 15 156.5 0.0004 109 1 0.017 3.132 4.975 10.149 81.750 7 2 5 156.5 0.0004 127 2 0.023 3.132 4.975 10.149 81.750 8 2 5 156.5 0.0005 134 2 0.024 3.132 4.975 11.043 65.450 9 2 5 156.5 0.0004 141 2 0.024 3.132 4.976 12.668 52.450 10 4 8 156.5 0.0004 371 2 0.039 3.132 4.975 10.149 81.750 11 4 8 156.5 0.0005 398 2 0.042 3.132 4.975 11.043 65.450 12 4 8 156.5 0.0004 425 2 0.043 3.132 4.976 12.668 52.450 13 14 12 156.5 0.0004 507 2 0.046 3.132 4.975 10.149 81.750 14 14 12 156.5 0.0005 542 2 0.049 3.132 4.975 11.043 65.450 15 14 12 156.5 0.0004 577 2 0.050 3.132 4.976 12.668 52.450 16 2 5 156.7 0.0729 125 2 0.180 4.964 3.143 10.326 76.590 17 4 8 156.7 0.0729 393 2 0.319 4.964 3.143 10.326 76.590 18 14 12 156.7 0.0729 529 2 0.370 4.964 3.143 10.326 76.590 19 1 12 563.8 0.0349 168 7 0.481 12.734 16.831 2.676 79.430 20 1 74 610.7 0.0337 130 20 0.704 5.586 9.530 11.471 21 1 74 610.7 0.0337 130 20 0.704 9.530 5.586 11.471 22 1 58 541.6 0.0422 278 20 1.060 10.576 20.003 2.560 23 1 58 541.6 0.0422 278 20 1.060 20.003 10.576 2.560 24 1 12 555.7 0.1142 288 8 1.066 22.379 10.044 2.995 55.630 25 2 64 976.1 0.0392 512 17 1.737 4.955 10.044 19.613 26 4 62 442.2 0.1042 1388 12 2.418 5.262 2.495 33.684 [Pair 1/26] vol=156.5 ų, spg=9, dims= 3.132 4.975 11.043 65.450: 1 WP choices. WP #1: spg=9, count=15, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 1-1: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.582, 0.006, 0.059 5.010, 0.997, 0.023, -0.5, 13.7s [best-energy-ok] ID 2-2: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.582, 0.003, 0.079 8.776, 0.992, 0.071, -2.0, 6.2s ID 3-3: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.580, 0.001, 0.056 8.785, 0.992, 0.071, -2.0, 5.6s ID 4-4: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.924, -6.566, 0.006, 0.055 4.994, 0.997, 0.023, -0.5, 6.2s [best-energy-ok] ID 5-5: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.932, -6.571, 0.002, 0.077 8.992, 0.991, 0.074, -2.1, 5.6s ID 6-6: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.940, -6.554, 0.015, 0.057 9.614, 0.990, 0.085, -2.4, 7.2s ID 7-8: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.943, -6.576, 0.001, 0.072 5.008, 0.997, 0.023, -0.5, 4.1s ID 8-10: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.580, 0.003, 0.042 8.728, 0.992, 0.070, -2.0, 6.1s ID 9-11: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.941, -6.560, 0.000, 0.094 8.736, 0.992, 0.070, -2.0, 8.0s ID 10-12: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.943, -6.575, 0.001, 0.070 4.979, 0.997, 0.023, -0.5, 3.8s [best-energy-ok] ID 11-15: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.931, -6.558, 0.028, 0.071 5.012, 0.997, 0.023, -0.5, 4.9s ID 12-16: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.936, -6.573, 0.003, 0.076 9.884, 0.990, 0.090, -2.5, 5.0s ID 13-18: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.924, -6.543, 0.009, 0.165 4.987, 0.997, 0.023, -0.5, 4.8s ID 14-19: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.939, -6.575, 0.003, 0.066 10.061, 0.989, 0.093, -2.6, 4.7s ID 15-20: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.938, -6.573, 0.002, 0.095 8.949, 0.991, 0.073, -2.1, 5.7s ID 16-21: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.927, -6.552, 0.004, 0.070 8.324, 0.993, 0.063, -1.9, 6.1s ID 17-22: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.924, -6.565, 0.011, 0.091 5.014, 0.997, 0.023, -0.5, 4.7s ID 18-23: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.947, -6.579, 0.002, 0.059 5.011, 0.997, 0.023, -0.5, 3.6s ID 19-24: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.923, -6.547, 0.011, 0.092 5.214, 0.997, 0.025, -0.6, 4.6s ID 20-25: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.935, -6.570, 0.004, 0.077 4.978, 0.997, 0.023, -0.5, 3.5s [best-energy-ok] ID 21-26: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.943, -6.581, 0.001, 0.087 9.084, 0.991, 0.076, -2.2, 6.0s ID 22-27: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.946, -6.582, 0.002, 0.047 5.010, 0.997, 0.023, -0.5, 4.1s ID 23-28: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.932, -6.570, 0.000, 0.079 10.688, 0.988, 0.105, -2.8, 5.2s ID 24-29: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.943, -6.580, 0.000, 0.083 9.249, 0.991, 0.078, -2.2, 6.3s ID 25-30: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.923, -6.546, 0.007, 0.091 5.456, 0.997, 0.027, -0.7, 4.5s ID 26-31: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.565, 0.015, 0.095 5.107, 0.997, 0.024, -0.6, 4.8s ID 27-32: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.948, -6.580, 0.002, 0.094 4.983, 0.997, 0.023, -0.5, 4.4s ID 28-33: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.931, -6.560, 0.013, 0.078 12.006, 0.985, 0.132, -3.4, 4.9s ID 29-34: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.580, 0.001, 0.080 8.605, 0.992, 0.068, -2.0, 5.8s ID 30-35: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.580, 0.000, 0.093 10.376, 0.989, 0.099, -2.7, 5.4s ID 31-36: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.578, 0.002, 0.070 8.810, 0.992, 0.071, -2.1, 12.3s ID 32-37: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.926, -6.558, 0.027, 0.078 5.221, 0.997, 0.025, -0.6, 4.0s ID 33-38: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.575, 0.001, 0.085 5.011, 0.997, 0.023, -0.5, 4.1s ID 34-42: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.904, -6.247, 0.048, 0.085 29.243, 0.909, 0.784, -10.5, 6.6s ID 35-44: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.928, -6.559, 0.022, 0.085 5.108, 0.997, 0.024, -0.6, 4.0s ID 36-45: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.941, -6.568, 0.011, 0.069 5.011, 0.997, 0.023, -0.5, 4.7s ID 37-46: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.898, -6.244, 0.056, 0.054 34.840, 0.871, 1.112, -12.9, 9.6s ID 38-47: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.901, -6.244, 0.044, 0.070 27.102, 0.922, 0.673, -9.6, 7.0s ID 39-49: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.940, -6.556, 0.003, 0.080 9.988, 0.989, 0.091, -2.5, 6.6s ID 40-52: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.943, -6.583, 0.007, 0.066 5.011, 0.997, 0.023, -0.5, 4.7s ID 41-53: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.568, 0.012, 0.065 5.107, 0.997, 0.024, -0.6, 5.2s ID 42-54: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.900, -6.244, 0.059, 0.097 34.672, 0.872, 1.102, -12.8, 8.3s ID 43-55: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.902, -6.243, 0.045, 0.068 30.044, 0.904, 0.827, -10.8, 6.6s ID 44-56: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.939, -6.567, 0.014, 0.095 11.432, 0.986, 0.120, -3.1, 7.6s ID 45-58: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.923, -6.544, 0.008, 0.094 6.853, 0.995, 0.043, -1.3, 4.7s ID 46-59: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.938, -6.573, 0.000, 0.085 4.986, 0.997, 0.023, -0.5, 3.9s ID 47-60: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.920, -6.488, 0.056, 0.086 5.459, 0.997, 0.027, -0.7, 4.1s ID 48-61: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.580, 0.001, 0.067 9.191, 0.991, 0.077, -2.2, 5.1s ID 49-63: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.564, 0.000, 0.077 10.471, 0.988, 0.100, -2.7, 5.3s ID 50-65: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.926, -6.568, 0.004, 0.065 7.335, 0.994, 0.049, -1.5, 6.0s ID 51-67: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.915, -6.490, 0.057, 0.083 5.260, 0.997, 0.025, -0.6, 4.9s ID 52-68: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.942, -6.575, 0.002, 0.083 4.979, 0.997, 0.023, -0.5, 3.1s ID 53-69: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.944, -6.579, 0.001, 0.072 8.451, 0.992, 0.065, -1.9, 5.7s ID 54-70: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.923, -6.563, 0.006, 0.070 5.022, 0.997, 0.023, -0.5, 5.7s ID 55-71: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.946, -6.554, 0.001, 0.089 5.012, 0.997, 0.023, -0.5, 3.4s ID 56-73: * 16 16 9 Cc 3.98 4a 4a 4a 4a , vol=156.5 ų 0.926, -6.556, 0.000, 0.063 5.108, 0.997, 0.024, -0.6, 4.8s Metrics: Wr=4.9779, R2=0.9974, Chi2=0.0227, score=-0.4996, accepted=True, E=-6.5702, dE=0.0123 Early stop: excellent solution found. Final refinement results: Wr=4.9779, R2=0.9974, Chi2=0.0227 Best structure saved to 0518/cifs/Match_LiMnO2_9.cif Accepted solution: spg=9, Wr=4.9779, R2=0.9974, Chi2=0.0227, score=-0.4996, E=-6.5702, dE=0.0123, Good fit found early: spg=9, R2=0.9974, Chi2=0.0227, dE_global=0.0123. Stopping search after pair 1/26 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 00.8s 2) Structure inference: 19m 19.7s Total: 35m 20.5s Best solution: spg=9, Wr=4.9779, R2=0.9974, Chi2=0.0227, score=-0.4996, E=-6.5702, dE=0.0123, Return best result in spg=9. Best inferred-SG score observed: -0.4996