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NaO8Ru4_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaO8Ru4
Crystal Systemtetragonal
Input SG87
Solved SG82
R20.9987
Chi20.0226
Rwp/Wr3.5156
Statusaccepted
Valid Structures45
Candidates88
Total Time35m 19.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs66
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
34 1 63 501.4 0.0762 121 11 0.589 2.615 13.854 13.841 35 2 62 502.4 0.0109 610 11 0.609 27.738 2.615 6.927 36 2 62 502.4 0.0135 570 10 0.614 27.738 6.927 2.615 37 1 63 684.8 0.0801 123 9 0.647 3.572 13.841 13.854 38 1 36 663.1 0.0348 208 11 0.649 6.927 13.841 6.917 39 1 127 1002.9 0.0103 274 15 0.650 19.585 2.615 40 1 56 501.4 0.0498 181 13 0.657 2.615 13.854 13.841 41 1 56 501.4 0.0498 181 13 0.657 13.854 2.615 13.841 42 2 62 663.1 0.0094 320 22 0.660 6.927 13.841 6.917 43 2 62 663.1 0.0094 390 22 0.728 13.841 6.927 6.917 44 1 56 683.1 0.0535 242 8 0.731 29.402 9.791 2.373 45 1 56 683.1 0.0535 242 8 0.731 9.791 29.402 2.373 46 1 85 510.6 0.0428 148 23 0.738 9.791 5.325 47 2 62 663.1 0.0094 390 24 0.760 6.917 6.927 13.841 48 1 139 1019.4 0.1045 85 10 0.765 13.835 5.326 49 1 127 739.7 0.0427 154 18 0.806 9.796 7.708 50 2 62 501.4 0.0309 374 14 0.807 13.841 13.854 2.615 51 1 127 800.0 0.0302 198 18 0.827 13.854 4.168 52 1 36 501.4 0.0762 266 11 0.874 2.615 13.854 13.841 53 1 56 684.8 0.0720 187 13 0.904 3.572 13.840 13.854 54 1 56 684.8 0.0720 187 13 0.904 13.840 3.572 13.854 55 1 36 684.8 0.0801 269 9 0.956 3.572 13.841 13.854 56 1 127 1003.6 0.0394 202 17 1.013 13.854 5.229 57 2 62 683.1 0.0530 430 9 1.023 2.373 29.402 9.791 58 2 62 502.4 0.0342 610 13 1.038 6.927 2.615 27.738 59 2 62 504.6 0.0619 372 15 1.101 13.930 6.927 5.229 60 2 62 683.1 0.0255 700 12 1.112 29.402 2.373 9.791 61 2 62 683.1 0.0244 700 13 1.132 9.791 2.373 29.402 62 2 62 684.8 0.0474 392 15 1.183 13.854 13.840 3.572 63 2 62 654.9 0.0516 630 10 1.259 2.275 9.791 29.402 64 2 62 501.4 0.0536 484 19 1.322 13.854 2.615 13.841 65 1 127 885.2 0.0716 198 21 1.322 13.854 4.612 66 2 62 684.8 0.0683 492 19 1.716 13.854 3.572 13.840 [Pair 1/66] vol=303.8 ų, spg=119, dims= 9.783 3.175: 1 WP choices. WP #1: spg=119, count=1, dof=6, n_wps=4, wyckoff=[['2b'], ['8i', '8i'], ['8i']] ID 1-4: * 26 8 119 I-4m2 6.07 2b 8i 8i 8i , vol=303.8 ų 0.590, -5.140, 0.211, 0.124 ID 2-7: * 26 8 119 I-4m2 6.07 2b 8i 8i 8i , vol=303.8 ų 0.658, -3.509, 0.034, 0.290 ID 3-14: * 26 8 119 I-4m2 6.07 2b 8i 8i 8i , vol=303.8 ų 0.672, -5.878, 0.282, 0.088 [Pair 2/66] vol=303.8 ų, spg=82, dims= 9.783 3.175: 1 WP choices. WP #1: spg=82, count=1, dof=9, n_wps=4, wyckoff=[['2b'], ['8g', '8g'], ['8g']] ID 4-1: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.599, -6.112, 0.031, 0.211 ID 5-2: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.982, -7.009, 0.019, 0.061 8.300, 0.993, 0.126, -1.9, 11.0s [best-energy-ok] ID 6-3: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.558, -6.141, 0.037, 0.072 ID 7-4: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.980, -7.010, 0.019, 0.075 8.543, 0.992, 0.134, -2.0, 3.1s ID 8-5: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.626, -5.355, 0.236, 0.142 ID 9-6: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.644, -6.855, 0.027, 0.086 ID 10-7: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.728, -6.598, 0.069, 0.079 70.861, 0.479, 9.196, -29.5, 14.9s ID 11-8: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.675, -6.535, 0.077, 0.096 ID 12-9: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.007, 0.003, 0.076 3.516, 0.999, 0.023, 0.1, 2.9s [best-energy-ok] ID 13-10: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.724, -6.514, 0.103, 0.090 79.585, 0.342, 11.599, -33.6, 1.5s ID 14-13: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.626, -6.564, 0.111, 0.059 ID 15-14: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.630, -6.405, 0.097, 0.084 ID 16-17: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.900, -6.657, 0.063, 0.248 6.479, 0.996, 0.077, -1.1, 22.2s ID 17-18: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.916, -6.701, 0.048, 0.062 7.114, 0.995, 0.093, -1.4, 20.8s ID 18-19: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.819, -6.653, 0.024, 0.092 62.928, 0.589, 7.252, -25.7, 2.4s ID 19-20: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.662, -5.446, 0.039, 0.076 ID 20-21: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.838, -5.681, 0.071, 0.296 60.721, 0.617, 6.752, -24.7, 2.0s ID 21-22: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.820, -6.612, 0.089, 0.093 57.595, 0.656, 6.075, -23.3, 42.9s ID 22-23: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.008, 0.003, 0.077 4.173, 0.998, 0.032, -0.2, 3.1s ID 23-24: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.548, -6.625, 0.037, 0.070 ID 24-26: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.981, -7.010, 0.017, 0.078 14.036, 0.980, 0.361, -4.2, 3.2s ID 25-27: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.578, -6.753, 0.036, 0.084 ID 26-30: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.575, -6.753, 0.028, 0.084 ID 27-31: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.821, -6.653, 0.023, 0.084 63.008, 0.588, 7.270, -25.8, 2.9s ID 28-36: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.980, -7.009, 0.018, 0.127 4.418, 0.998, 0.036, -0.3, 3.8s ID 29-37: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.918, -6.700, 0.047, 0.097 11.070, 0.987, 0.224, -3.0, 18.7s ID 30-38: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.671, -6.731, 0.001, 0.335 ID 31-39: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.007, 0.006, 0.064 4.170, 0.998, 0.032, -0.2, 3.4s ID 32-40: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.784, -6.720, 0.011, 0.084 63.086, 0.587, 7.289, -25.8, 23.3s ID 33-43: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.920, -6.701, 0.047, 0.066 6.541, 0.996, 0.078, -1.1, 18.1s ID 34-47: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.622, -6.739, 0.015, 0.097 ID 35-49: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.007, 0.000, 0.069 3.540, 0.999, 0.023, 0.1, 2.9s ID 36-50: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.979, -7.009, 0.020, 0.073 12.525, 0.984, 0.287, -3.6, 3.1s ID 37-51: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.821, -6.612, 0.089, 0.060 57.042, 0.662, 5.959, -23.0, 25.8s ID 38-52: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.709, -6.503, 0.044, 0.048 ID 39-54: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.726, -6.513, 0.105, 0.075 77.516, 0.376, 11.004, -32.6, 1.9s ID 40-55: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.008, 0.003, 0.079 3.948, 0.998, 0.029, -0.1, 3.8s ID 41-58: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.985, -7.007, 0.002, 0.080 4.059, 0.998, 0.030, -0.1, 3.1s ID 42-59: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.919, -6.701, 0.047, 0.088 7.549, 0.994, 0.104, -1.5, 22.3s ID 43-60: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.580, -6.757, 0.043, 0.096 ID 44-62: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.778, -6.648, 0.011, 0.066 66.404, 0.542, 8.075, -27.4, 18.0s ID 45-63: * 26 11 82 I-4 6.07 2b 8g 8g 8g , vol=303.8 ų 0.726, -6.603, 0.064, 0.075 70.578, 0.483, 9.122, -29.3, 13.4s Metrics: Wr=3.5156, R2=0.9987, Chi2=0.0226, score=0.0873, accepted=True, E=-7.0074, dE=0.0025 Early stop: excellent solution found. Final refinement results: Wr=3.5156, R2=0.9987, Chi2=0.0226 Best structure saved to 0510/cifs/Match_NaO8Ru4_82.cif Accepted solution: spg=82, Wr=3.5156, R2=0.9987, Chi2=0.0226, score=0.0873, E=-7.0074, dE=0.0025, Good fit found early: spg=82, R2=0.9987, Chi2=0.0226, dE_global=0.0025. Stopping search after pair 2/66 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 58.4s 2) Structure inference: 19m 21.0s Total: 35m 19.4s Best solution: spg=82, Wr=3.5156, R2=0.9987, Chi2=0.0226, score=0.0873, E=-7.0074, dE=0.0025, Return best result in spg=82. Best inferred-SG score observed: 0.0873