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KO8Ru4_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKO8Ru4
Crystal Systemtetragonal
Input SG87
Solved SG82
R20.9987
Chi20.0229
Rwp/Wr3.5502
Statusaccepted
Valid Structures42
Candidates67
Total Time30m 23.4s
Search Details
Phase 1 SGs156
Phase 2 Pairs48
Refined Structures28
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
22 2 62 635.6 0.0005 418 2 0.108 3.186 14.121 14.130 23 2 62 635.6 0.0005 418 2 0.108 14.130 14.121 3.186 24 2 62 635.6 0.0005 528 2 0.121 14.121 3.186 14.130 25 1 139 953.3 0.0011 81 7 0.130 9.986 9.559 26 1 142 1271.1 0.0011 88 11 0.192 14.123 6.373 27 1 85 635.5 0.0011 156 20 0.239 9.986 6.373 28 1 85 635.7 0.0013 192 16 0.250 14.126 3.186 29 1 63 675.6 0.0031 195 9 0.285 3.386 28.222 7.070 30 1 36 675.6 0.0031 359 9 0.387 3.386 28.222 7.070 31 1 56 637.0 0.0031 212 25 0.466 9.988 3.186 20.018 32 1 56 637.0 0.0031 212 25 0.466 3.186 9.988 20.018 33 1 142 1341.4 0.0656 88 3 0.577 14.123 6.725 34 2 62 675.7 0.0023 614 16 0.588 28.252 7.063 3.387 35 2 62 675.7 0.0024 654 18 0.648 7.063 3.387 28.252 36 2 62 637.0 0.0031 486 25 0.705 20.018 9.988 3.186 37 2 62 637.0 0.0031 546 25 0.747 20.018 3.186 9.988 38 1 74 764.7 0.0690 79 13 0.789 10.014 7.650 9.983 39 1 74 764.7 0.0690 79 13 0.789 7.650 10.014 9.983 40 1 127 1144.4 0.0209 170 18 1.022 9.988 11.471 41 1 85 714.0 0.0416 176 16 1.024 10.055 7.063 42 1 127 908.3 0.0387 162 17 1.107 9.986 9.108 43 1 56 763.4 0.0537 163 19 1.224 10.014 9.983 7.636 44 2 62 605.7 0.0459 342 23 1.625 6.072 9.983 9.993 45 2 62 605.7 0.0459 372 25 1.764 9.993 6.072 9.983 46 2 62 777.9 0.0351 718 14 1.894 9.988 2.594 30.027 47 2 62 763.4 0.0537 378 23 2.042 7.636 9.983 10.014 48 2 62 763.4 0.0537 398 27 2.263 9.983 7.636 10.014 [Pair 1/48] vol=317.8 ų, spg=71, dims= 9.990 9.986 3.186: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['2a'], ['4j', '4j', '4j', '4j'], ['4i', '4i']] [Pair 2/48] vol=317.8 ų, spg=71, dims= 3.186 9.990 9.986: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['2a'], ['4j', '4j', '4j', '4j'], ['4i', '4i']] [Pair 3/48] vol=317.8 ų, spg=71, dims= 9.990 3.186 9.986: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=7, wyckoff=[['2a'], ['4j', '4j', '4j', '4j'], ['4i', '4i']] [Pair 4/48] vol=317.8 ų, spg=119, dims= 9.986 3.186: 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 5.97 2b 8i 8i 8i , vol=317.8 ų 0.462, -4.267, 0.229, 0.337 ID 2-14: * 26 8 119 I-4m2 5.97 2b 8i 8i 8i , vol=317.8 ų 0.626, -5.837, 0.278, 0.095 ID 3-22: * 26 8 119 I-4m2 5.97 2b 8i 8i 8i , vol=317.8 ų 0.670, -5.877, 0.234, 0.079 [Pair 5/48] vol=317.8 ų, spg=82, dims= 9.986 3.186: 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 5.97 2b 8g 8g 8g , vol=317.8 ų 0.857, -6.557, 0.025, 0.059 55.795, 0.677, 5.662, -22.4, 11.0s [best-energy-ok] ID 5-2: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.980, -7.011, 0.025, 0.081 14.629, 0.978, 0.389, -4.5, 2.8s [best-energy-ok] ID 6-3: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.808, -6.479, 0.110, 0.093 61.206, 0.611, 6.813, -24.9, 24.1s ID 7-4: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.981, -7.011, 0.027, 0.071 8.538, 0.992, 0.133, -2.0, 4.0s [best-energy-ok] ID 8-5: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.754, -6.656, 0.030, 0.058 66.634, 0.539, 8.076, -27.5, 28.7s ID 9-6: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.700, -6.763, 0.009, 0.076 ID 10-7: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.032, 0.001, 0.067 3.580, 0.999, 0.023, 0.1, 4.4s [best-energy-ok] ID 11-9: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.791, -6.647, 0.098, 0.185 61.003, 0.614, 6.768, -24.8, 2.7s ID 12-13: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.554, -6.252, 0.068, 0.057 ID 13-14: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.545, -6.327, 0.106, 0.081 ID 14-15: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.699, -6.763, 0.008, 0.090 ID 15-18: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.002, 0.045 3.610, 0.999, 0.024, 0.0, 3.6s ID 16-19: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.759, -6.618, 0.037, 0.068 67.929, 0.521, 8.392, -28.1, 34.8s ID 17-20: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.617, -5.238, 0.047, 0.190 ID 18-23: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.002, 0.072 3.550, 0.999, 0.023, 0.1, 4.3s [best-energy-ok] ID 19-24: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.698, -6.764, 0.011, 0.055 ID 20-26: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.981, -7.011, 0.023, 0.063 9.709, 0.990, 0.171, -2.4, 3.6s ID 21-27: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.808, -6.810, 0.031, 0.303 62.948, 0.589, 7.207, -25.7, 1.8s ID 22-29: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.434, -4.392, 0.209, 0.163 ID 23-30: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.641, -6.706, 0.053, 0.084 ID 24-31: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.762, -5.924, 0.056, 0.085 ID 25-36: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.980, -7.011, 0.023, 0.065 10.852, 0.988, 0.214, -2.9, 3.2s ID 26-37: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.821, -6.477, 0.107, 0.057 57.379, 0.658, 5.988, -23.2, 32.8s ID 27-38: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.665, -6.453, 0.109, 0.334 ID 28-40: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.772, -6.655, 0.034, 0.085 64.281, 0.571, 7.515, -26.4, 53.8s ID 29-43: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.799, -6.478, 0.111, 0.065 61.355, 0.609, 6.847, -25.0, 27.7s ID 30-45: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.981, -7.010, 0.025, 0.089 6.015, 0.996, 0.066, -0.9, 3.5s ID 31-47: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.675, -6.561, 0.026, 0.078 ID 32-49: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.032, 0.003, 0.094 3.620, 0.999, 0.024, 0.0, 4.0s ID 33-50: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.980, -7.010, 0.025, 0.073 6.779, 0.995, 0.084, -1.2, 5.0s ID 34-51: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.001, 0.060 3.589, 0.999, 0.023, 0.1, 5.3s ID 35-52: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.001, 0.049 3.586, 0.999, 0.023, 0.1, 4.7s ID 36-54: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.702, -6.761, 0.008, 0.141 76.632, 0.390, 10.681, -32.2, 23.3s ID 37-55: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.006, 0.074 3.614, 0.999, 0.024, 0.0, 4.1s ID 38-58: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.033, 0.002, 0.076 3.619, 0.999, 0.024, 0.0, 3.9s ID 39-59: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.809, -6.478, 0.107, 0.061 61.039, 0.613, 6.776, -24.9, 24.2s ID 40-60: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.808, -6.809, 0.026, 0.317 59.843, 0.628, 6.513, -24.3, 3.2s ID 41-62: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.812, -6.610, 0.051, 0.086 59.621, 0.631, 6.465, -24.2, 17.9s ID 42-63: * 26 11 82 I-4 5.97 2b 8g 8g 8g , vol=317.8 ų 0.985, -7.032, 0.004, 0.088 4.347, 0.998, 0.034, -0.2, 2.8s Metrics: Wr=3.5502, R2=0.9987, Chi2=0.0229, score=0.0734, accepted=True, E=-7.0330, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.5502, R2=0.9987, Chi2=0.0229 Best structure saved to 0510/cifs/Match_KO8Ru4_82.cif Accepted solution: spg=82, Wr=3.5502, R2=0.9987, Chi2=0.0229, score=0.0734, E=-7.0330, dE=0.0003, Good fit found early: spg=82, R2=0.9987, Chi2=0.0229, dE_global=0.0003. Stopping search after pair 5/48 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 25.8s 2) Structure inference: 20m 57.5s Total: 30m 23.4s Best solution: spg=82, Wr=3.5502, R2=0.9987, Chi2=0.0229, score=0.0734, E=-7.0330, dE=0.0003, Return best result in spg=82. Best inferred-SG score observed: 0.0734