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Cs2O13V5_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCs2O13V5
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9979
Chi20.0239
Rwp/Wr4.5019
Statusaccepted
Valid Structures74
Candidates7
Total Time1h 9m 43.7s
Search Details
Phase 1 SGs79
Phase 2 Pairs4
Refined Structures68
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 107 761.2 0.0002 112 5 0.035 7.880 12.258 2 2 12 760.9 0.0003 294 2 0.043 11.137 11.148 8.280 47.750 3 2 12 761.9 0.0004 294 3 0.057 14.578 7.886 7.879 57.260 4 2 12 761.6 0.0010 288 4 0.094 11.148 12.258 7.878 45.030 [Pair 1/4] vol=761.2 ų, spg=107, dims= 7.880 12.258: 1 WP choices. WP #1: spg=107, count=1, dof=11, n_wps=7, wyckoff=[['4b'], ['8d', '8c', '8c', '2a'], ['8c', '2a']] ID 1-3: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.977, -6.922, 0.016, 0.098 7.866, 0.994, 0.073, -1.7, 12.0s [best-energy-ok] ID 2-5: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.926, -7.077, 0.020, 0.083 6.240, 0.996, 0.046, -1.0, 44.0s [best-energy-ok] ID 3-13: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.755, -4.710, 0.055, 0.090 ID 4-20: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.898, -6.420, 0.008, 0.083 24.569, 0.937, 0.711, -8.6, 20.3s ID 5-22: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.975, -6.921, 0.016, 0.091 7.871, 0.994, 0.073, -1.7, 5.0s ID 6-24: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.888, -5.801, 0.046, 0.072 8.819, 0.992, 0.092, -2.1, 35.7s ID 7-29: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.973, -6.919, 0.010, 0.071 9.564, 0.990, 0.108, -2.4, 13.5s ID 8-36: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.986, -7.100, 0.006, 0.091 4.502, 0.998, 0.024, -0.3, 4.7s [best-energy-ok] ID 9-37: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.948, -6.974, 0.021, 0.056 9.169, 0.991, 0.099, -2.2, 32.8s ID 10-39: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.753, -6.307, 0.015, 0.094 ID 11-44: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.898, -6.420, 0.007, 0.075 24.027, 0.940, 0.680, -8.3, 22.4s ID 12-45: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.939, -7.075, 0.018, 0.078 5.398, 0.997, 0.034, -0.7, 34.8s Refinement failed; continuing search without refined metrics. ID 13-51: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.917, -6.171, 0.008, 0.089 [refine-failed] ID 14-58: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.985, -7.099, 0.010, 0.066 4.513, 0.998, 0.024, -0.3, 10.6s ID 15-62: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.878, -5.939, 0.036, 0.077 50.983, 0.728, 3.061, -19.9, 18.0s ID 16-69: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.985, -7.097, 0.010, 0.211 4.517, 0.998, 0.024, -0.3, 4.7s ID 17-71: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.974, -6.673, 0.007, 0.265 8.616, 0.992, 0.087, -2.0, 5.0s ID 18-76: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.941, -6.663, 0.007, 0.051 7.797, 0.994, 0.072, -1.6, 25.5s ID 19-81: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.936, -7.076, 0.018, 0.079 5.534, 0.997, 0.036, -0.7, 29.2s ID 20-83: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.976, -6.658, 0.015, 0.075 7.539, 0.994, 0.067, -1.5, 4.2s ID 21-89: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.913, -6.932, 0.013, 0.089 18.435, 0.964, 0.400, -6.0, 59.7s ID 22-96: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.563, -5.809, 0.019, 0.071 ID 23-101: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.949, -6.974, 0.021, 0.049 9.978, 0.990, 0.117, -2.5, 34.7s ID 24-108: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.950, -6.974, 0.022, 0.072 10.438, 0.989, 0.128, -2.7, 34.1s ID 25-117: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.977, -6.658, 0.015, 0.072 7.535, 0.994, 0.067, -1.5, 4.5s ID 26-122: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.962, -6.762, 0.014, 0.097 9.238, 0.991, 0.101, -2.2, 16.8s ID 27-123: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.986, -7.100, 0.002, 0.063 4.503, 0.998, 0.024, -0.3, 4.3s ID 28-129: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.533, -5.817, 0.024, 0.192 ID 29-136: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.944, -6.043, 0.006, 0.200 9.387, 0.991, 0.104, -2.3, 28.5s ID 30-139: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.902, -7.032, 0.004, 0.074 7.034, 0.995, 0.058, -1.3, 37.8s ID 31-141: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.922, -6.172, 0.008, 0.096 16.668, 0.971, 0.327, -5.3, 25.2s ID 32-150: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.956, -6.960, 0.021, 0.436 8.733, 0.992, 0.090, -2.0, 10.8s ID 33-152: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.912, -6.931, 0.013, 0.096 8.859, 0.992, 0.092, -2.1, 58.4s ID 34-155: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.911, -6.909, 0.020, 0.099 7.348, 0.994, 0.064, -1.5, 29.6s ID 35-159: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.910, -6.931, 0.013, 0.097 8.532, 0.992, 0.086, -1.9, 40.7s ID 36-162: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.940, -7.075, 0.017, 0.079 6.340, 0.996, 0.047, -1.1, 40.0s ID 37-163: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.986, -7.101, 0.006, 0.094 5.478, 0.997, 0.035, -0.7, 4.0s ID 38-164: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.959, -6.742, 0.016, 0.093 7.004, 0.995, 0.058, -1.3, 19.0s ID 39-167: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.920, -6.109, 0.003, 0.084 8.908, 0.992, 0.093, -2.1, 31.5s ID 40-173: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.948, -6.974, 0.021, 0.090 9.107, 0.991, 0.098, -2.2, 33.5s ID 41-174: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.898, -7.032, 0.005, 0.060 4.527, 0.998, 0.024, -0.3, 39.4s ID 42-180: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.974, -6.921, 0.011, 0.063 7.714, 0.994, 0.070, -1.6, 4.7s ID 43-185: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.938, -6.663, 0.007, 0.099 10.758, 0.988, 0.136, -2.8, 18.5s ID 44-188: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.959, -6.250, 0.006, 0.083 6.171, 0.996, 0.045, -1.0, 24.4s ID 45-194: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.840, -6.187, 0.012, 0.330 51.436, 0.724, 3.116, -20.1, 20.2s ID 46-200: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.888, -7.031, 0.007, 0.100 4.625, 0.998, 0.025, -0.4, 35.8s ID 47-215: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.916, -7.030, 0.000, 0.080 4.535, 0.998, 0.024, -0.3, 36.6s ID 48-219: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.964, -6.645, 0.014, 0.088 9.429, 0.991, 0.105, -2.3, 8.3s ID 49-221: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.931, -7.076, 0.019, 0.075 5.455, 0.997, 0.035, -0.7, 42.5s ID 50-229: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.959, -6.742, 0.015, 0.089 9.396, 0.991, 0.104, -2.3, 23.1s ID 51-233: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.889, -6.450, 0.018, 0.066 6.307, 0.996, 0.047, -1.0, 29.5s ID 52-234: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.890, -7.032, 0.006, 0.063 5.473, 0.997, 0.035, -0.7, 22.7s ID 53-240: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.898, -7.032, 0.006, 0.099 5.454, 0.997, 0.035, -0.7, 34.0s ID 54-243: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.912, -6.932, 0.013, 0.074 8.821, 0.992, 0.092, -2.1, 57.7s ID 55-244: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.975, -6.921, 0.011, 0.086 9.544, 0.990, 0.107, -2.4, 6.6s ID 56-246: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.905, -7.032, 0.004, 0.092 4.573, 0.998, 0.025, -0.3, 36.8s ID 57-251: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.907, -6.375, 0.018, 0.090 8.236, 0.993, 0.080, -1.8, 34.9s ID 58-253: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.955, -5.402, 0.027, 0.070 8.147, 0.993, 0.078, -1.8, 6.1s ID 59-254: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.899, -6.421, 0.011, 0.099 13.412, 0.981, 0.212, -3.9, 37.5s ID 60-257: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.977, -6.860, 0.020, 0.066 5.691, 0.997, 0.038, -0.8, 12.9s ID 61-260: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.941, -7.074, 0.016, 0.068 7.270, 0.994, 0.062, -1.4, 42.4s ID 62-267: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.962, -6.762, 0.013, 0.090 8.933, 0.992, 0.094, -2.1, 19.2s ID 63-272: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.976, -6.654, 0.016, 0.083 7.606, 0.994, 0.068, -1.6, 3.8s ID 64-283: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.973, -6.919, 0.010, 0.098 7.750, 0.994, 0.071, -1.6, 5.6s ID 65-285: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.916, -6.103, 0.012, 0.062 9.365, 0.991, 0.103, -2.3, 28.7s ID 66-293: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.537, -5.324, 0.023, 0.089 ID 67-296: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.908, -6.375, 0.020, 0.095 8.145, 0.993, 0.078, -1.8, 25.7s ID 68-299: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.894, -7.032, 0.006, 0.095 5.454, 0.997, 0.035, -0.7, 35.1s ID 69-302: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.913, -6.932, 0.013, 0.098 9.989, 0.990, 0.118, -2.5, 34.0s ID 70-306: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.974, -6.919, 0.017, 0.095 7.961, 0.993, 0.075, -1.7, 6.9s ID 71-309: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.871, -5.805, 0.040, 0.095 7.716, 0.994, 0.070, -1.6, 26.6s ID 72-319: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.915, -7.075, 0.022, 0.093 5.705, 0.997, 0.038, -0.8, 44.5s ID 73-323: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.911, -7.073, 0.023, 0.092 5.691, 0.997, 0.038, -0.8, 37.4s ID 74-325: * 40 13 107 I4mm 3.18 4b 8d 8c 8c 2a 8c 2a , vol=761.2 ų 0.940, -5.513, 0.016, 0.174 13.944, 0.980, 0.229, -4.2, 8.7s Metrics: Wr=4.5019, R2=0.9979, Chi2=0.0239, score=-0.3087, accepted=True, E=-7.1001, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=4.5019, R2=0.9979, Chi2=0.0239 Best structure saved to 0510/cifs/Match_Cs2O13V5_107.cif Accepted solution: spg=107, Wr=4.5019, R2=0.9979, Chi2=0.0239, score=-0.3087, E=-7.1001, dE=0.0004, Good fit found early: spg=107, R2=0.9979, Chi2=0.0239, dE_global=0.0004. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 25.7s 2) Structure inference: 1h 5m 18.0s Total: 1h 9m 43.7s Best solution: spg=107, Wr=4.5019, R2=0.9979, Chi2=0.0239, score=-0.3087, E=-7.1001, dE=0.0004, Return best result in spg=107. Best inferred-SG score observed: -0.3087