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Ce5O9_82
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCe5O9
Crystal Systemtetragonal
Input SG82
Solved SG82
R20.9987
Chi20.0123
Rwp/Wr3.515
Statusaccepted
Valid Structures54
Candidates22
Total Time29m 59.9s
Search Details
Phase 1 SGs156
Phase 2 Pairs22
Refined Structures53
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
3 1 136 422.0 0.0002 45 28 0.036 8.696 5.580 4 1 63 844.1 0.0002 112 8 0.042 12.302 5.580 12.297 5 1 63 844.1 0.0002 126 8 0.045 12.302 12.297 5.580 6 1 85 422.0 0.0002 73 28 0.046 8.696 5.580 7 1 63 844.1 0.0002 168 8 0.051 5.580 12.302 12.297 8 1 5 423.0 0.0012 154 8 0.069 10.339 8.713 5.582 57.270 9 1 5 421.3 0.0012 160 8 0.071 12.279 5.586 8.669 45.110 10 1 5 422.7 0.0039 162 9 0.121 5.587 12.307 6.753 65.550 11 1 5 462.5 0.0117 154 11 0.210 8.825 5.580 11.939 51.870 12 1 5 462.1 0.0113 142 13 0.215 8.826 5.580 9.496 81.170 13 1 5 489.1 0.0166 166 11 0.259 7.712 8.721 10.050 46.350 14 1 5 508.9 0.0118 184 13 0.262 20.968 5.580 4.712 67.370 15 1 5 457.3 0.0250 148 11 0.278 5.608 8.721 9.397 84.260 16 1 63 897.4 0.0241 72 21 0.363 28.151 6.782 4.700 17 1 63 762.0 0.0109 302 15 0.424 3.914 34.884 5.580 18 1 5 430.8 0.0854 150 13 0.479 6.417 6.942 11.120 60.420 19 1 63 910.9 0.0287 132 21 0.530 9.401 9.651 10.040 20 1 63 875.1 0.0382 136 24 0.630 9.004 11.172 8.698 21 1 63 897.4 0.0243 248 22 0.690 6.782 28.151 4.700 22 1 63 729.9 0.0554 206 19 0.735 3.974 19.537 9.401 [Pair 1/22] vol=422.0 ų, spg=107, dims= 8.696 5.580: 1 WP choices. WP #1: spg=107, count=1, dof=8, n_wps=5, wyckoff=[['8d', '2a'], ['8d', '8c', '2a']] ID 1-3: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.013, 0.097 38.973, 0.845, 1.510, -14.6, 9.4s [best-energy-ok] ID 2-5: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.013, 0.081 39.003, 0.845, 1.512, -14.6, 4.5s ID 3-11: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.015, 0.069 39.199, 0.844, 1.527, -14.7, 7.3s ID 4-12: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.012, 0.085 40.102, 0.836, 1.599, -15.1, 7.9s ID 5-13: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.013, 0.095 39.626, 0.840, 1.561, -14.9, 7.7s ID 6-19: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.014, 0.097 39.212, 0.844, 1.528, -14.7, 7.3s ID 7-29: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.842, -8.543, 0.010, 0.087 41.263, 0.827, 1.692, -15.6, 7.0s ID 8-31: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.014, 0.085 39.678, 0.840, 1.565, -14.9, 6.3s ID 9-36: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.013, 0.085 39.446, 0.842, 1.547, -14.8, 7.9s ID 10-46: * 28 10 107 I4mm 6.65 8d 2a 8d 8c 2a , vol=422.0 ų 0.843, -8.543, 0.015, 0.063 39.658, 0.840, 1.563, -14.9, 6.1s Metrics: Wr=38.9735, R2=0.8454, Chi2=1.5098, score=-14.6232, accepted=False, E=-8.5430, dE=0.0001 Final refinement results: Wr=38.9735, R2=0.8454, Chi2=1.5098 Best structure saved to 0510/cifs/Match_Ce5O9_107.cif [Pair 2/22] vol=422.0 ų, spg=82, dims= 8.696 5.580: 1 WP choices. WP #1: spg=82, count=1, dof=9, n_wps=5, wyckoff=[['8g', '2c'], ['8g', '8g', '2a']] ID 11-1: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.084 3.515, 0.999, 0.012, 0.1, 3.7s [best-energy-ok] ID 12-2: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.000, 0.067 3.516, 0.999, 0.012, 0.1, 3.9s ID 13-3: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.001, 0.060 10.240, 0.989, 0.104, -2.6, 3.2s ID 14-4: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.988, -8.785, 0.001, 0.046 10.236, 0.989, 0.104, -2.6, 3.1s ID 15-5: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.000, 0.078 10.233, 0.989, 0.104, -2.6, 3.1s ID 16-6: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.001, 0.078 10.255, 0.989, 0.105, -2.6, 3.5s ID 17-7: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.891, -8.130, 0.139, 0.095 40.085, 0.836, 1.597, -15.1, 6.1s ID 18-8: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.000, 0.051 10.241, 0.989, 0.104, -2.6, 3.3s ID 19-9: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.000, 0.065 3.522, 0.999, 0.012, 0.1, 3.3s ID 20-10: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.891, -8.131, 0.139, 0.075 41.938, 0.821, 1.748, -15.9, 6.4s ID 21-11: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.044 3.515, 0.999, 0.012, 0.1, 3.8s ID 22-13: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.000, 0.056 10.224, 0.989, 0.104, -2.6, 3.2s ID 23-14: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.000, 0.076 10.494, 0.989, 0.109, -2.7, 3.2s ID 24-15: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.074 3.515, 0.999, 0.012, 0.1, 3.6s ID 25-16: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.715, -6.741, 0.131, 0.049 ID 26-17: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.001, 0.064 10.240, 0.989, 0.104, -2.6, 3.5s ID 27-18: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.050 3.515, 0.999, 0.012, 0.1, 3.6s ID 28-19: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.966, -8.397, 0.036, 0.058 4.721, 0.998, 0.022, -0.4, 3.4s ID 29-20: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.777, 0.004, 0.420 10.556, 0.989, 0.111, -2.8, 3.2s ID 30-21: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.969, -8.397, 0.031, 0.045 4.547, 0.998, 0.021, -0.3, 4.3s ID 31-22: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.954, -8.376, 0.068, 0.080 4.060, 0.998, 0.016, -0.1, 4.3s ID 32-23: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.083 10.243, 0.989, 0.104, -2.6, 12.1s ID 33-24: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.988, -8.785, 0.000, 0.086 10.275, 0.989, 0.105, -2.6, 3.9s ID 34-26: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.078 10.226, 0.989, 0.104, -2.6, 3.6s ID 35-30: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.000, 0.061 3.515, 0.999, 0.012, 0.1, 4.1s ID 36-36: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.002, 0.121 3.516, 0.999, 0.012, 0.1, 4.0s ID 37-37: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.000, 0.067 3.516, 0.999, 0.012, 0.1, 3.9s ID 38-38: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.001, 0.096 3.516, 0.999, 0.012, 0.1, 4.3s ID 39-40: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.000, 0.057 3.522, 0.999, 0.012, 0.1, 3.4s ID 40-41: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.036 3.522, 0.999, 0.012, 0.1, 6.8s ID 41-42: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.888, -7.944, 0.011, 0.063 39.280, 0.843, 1.534, -14.8, 6.1s ID 42-43: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.921, -8.433, 0.034, 0.075 24.696, 0.938, 0.606, -8.6, 12.2s ID 43-45: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.001, 0.075 10.247, 0.989, 0.104, -2.6, 4.1s ID 44-47: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.773, 0.004, 0.493 3.519, 0.999, 0.012, 0.1, 4.0s ID 45-48: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.910, -8.378, 0.032, 0.089 4.057, 0.998, 0.016, -0.1, 8.1s ID 46-51: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.785, 0.002, 0.088 10.268, 0.989, 0.105, -2.6, 4.0s ID 47-53: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.988, -8.785, 0.000, 0.077 3.516, 0.999, 0.012, 0.1, 3.7s ID 48-54: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.926, -8.430, 0.022, 0.097 4.339, 0.998, 0.019, -0.2, 8.2s ID 49-55: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.920, -8.434, 0.035, 0.061 12.891, 0.983, 0.165, -3.7, 31.3s ID 50-58: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.971, -8.397, 0.028, 0.062 5.342, 0.997, 0.028, -0.6, 4.4s ID 51-59: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.000, 0.066 3.515, 0.999, 0.012, 0.1, 4.0s ID 52-60: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.988, -8.786, 0.001, 0.088 10.289, 0.989, 0.105, -2.7, 3.6s ID 53-61: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.989, -8.786, 0.001, 0.077 3.516, 0.999, 0.012, 0.1, 4.0s ID 54-62: * 28 11 82 I-4 6.65 8g 2c 8g 8g 2a , vol=422.0 ų 0.988, -8.785, 0.002, 0.086 10.290, 0.989, 0.105, -2.7, 3.7s Metrics: Wr=3.5150, R2=0.9987, Chi2=0.0123, score=0.0897, accepted=True, E=-8.7856, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.5150, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_Ce5O9_82.cif Accepted solution: spg=82, Wr=3.5150, R2=0.9987, Chi2=0.0123, score=0.0897, E=-8.7856, dE=0.0003, Good fit found early: spg=82, R2=0.9987, Chi2=0.0123, dE_global=0.0003. Stopping search after pair 2/22 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 40.7s 2) Structure inference: 18m 19.2s Total: 29m 59.9s Best solution: spg=82, Wr=3.5150, R2=0.9987, Chi2=0.0123, score=0.0897, E=-8.7856, dE=0.0003, Return best result in spg=82. Best inferred-SG score observed: 0.0897