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OPdTi3_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaOPdTi3
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9982
Chi20.0197
Rwp/Wr4.1977
Statusaccepted
Valid Structures13
Candidates396
Total Time17m 10.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs171
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
112 1 34 309.3 0.1467 89 17 0.691 7.671 4.743 8.501 113 2 53 309.3 0.1467 92 17 0.702 4.743 8.501 7.671 114 1 19 309.3 0.1467 95 17 0.713 4.743 7.671 8.501 115 1 33 309.3 0.1467 95 17 0.713 4.743 7.671 8.501 116 1 33 309.3 0.1467 95 17 0.713 8.501 7.671 4.743 117 3 52 309.3 0.1467 105 17 0.750 4.743 8.501 7.671 118 2 55 527.2 0.0120 428 19 0.764 4.440 29.370 4.043 119 2 55 527.2 0.0120 428 19 0.764 29.370 4.440 4.043 120 2 47 527.2 0.0098 344 29 0.774 29.370 4.440 4.043 121 2 47 527.2 0.0098 344 29 0.774 29.370 4.043 4.440 122 3 52 309.3 0.1467 125 17 0.818 8.501 4.743 7.671 123 2 47 527.2 0.0098 444 29 0.880 4.440 29.370 4.043 124 2 47 527.2 0.0098 444 29 0.880 4.043 29.370 4.440 125 2 62 844.1 0.0050 528 26 0.882 22.984 4.250 8.640 126 2 62 844.1 0.0050 528 27 0.900 8.640 4.250 22.984 127 2 57 844.1 0.0050 552 26 0.902 8.640 22.984 4.250 128 2 30 309.3 0.1467 168 17 0.949 8.501 7.671 4.743 129 2 57 844.1 0.0050 608 27 0.966 22.984 8.640 4.250 130 2 47 527.2 0.0098 544 29 0.974 4.440 4.043 29.370 131 2 47 527.2 0.0098 544 29 0.974 4.043 4.440 29.370 132 1 63 1147.5 0.0242 217 16 0.983 26.269 8.501 5.139 133 2 30 309.3 0.1467 184 17 0.993 4.743 7.671 8.501 134 2 25 309.3 0.1467 184 17 0.993 8.501 7.671 4.743 135 4 62 309.3 0.1467 189 17 1.006 4.743 8.501 7.671 136 4 57 527.2 0.0120 740 20 1.030 4.440 29.370 4.043 137 2 31 309.3 0.1467 202 17 1.040 8.501 4.743 7.671 138 2 31 309.3 0.1467 202 17 1.040 8.501 7.671 4.743 139 2 26 309.3 0.1467 202 17 1.040 8.501 7.671 4.743 140 2 31 309.3 0.1467 210 17 1.061 7.671 4.743 8.501 141 2 31 309.3 0.1467 210 17 1.061 7.671 8.501 4.743 142 1 63 1028.0 0.0395 204 15 1.063 24.358 8.501 4.965 143 2 62 835.8 0.0137 460 21 1.105 5.722 25.553 5.716 144 2 31 309.3 0.1467 234 17 1.120 4.743 7.671 8.501 145 2 26 309.3 0.1467 234 17 1.120 4.743 7.671 8.501 146 2 31 309.3 0.1467 234 17 1.120 4.743 8.501 7.671 147 1 63 1028.0 0.0325 268 15 1.127 8.501 24.358 4.965 148 4 62 309.3 0.1467 237 17 1.127 8.501 4.743 7.671 149 1 63 1147.5 0.0213 289 18 1.138 8.501 26.269 5.139 150 2 25 309.3 0.1467 256 17 1.171 8.501 4.743 7.671 151 2 62 835.8 0.0137 540 21 1.197 25.553 5.722 5.716 152 1 63 1028.0 0.0786 180 14 1.273 24.358 4.965 8.501 153 2 25 309.3 0.1467 312 17 1.293 4.743 7.671 8.501 154 4 57 527.2 0.0242 740 18 1.299 4.043 29.370 4.440 155 5 62 527.2 0.0120 1273 21 1.383 29.370 4.043 4.440 156 2 62 869.4 0.0327 472 19 1.542 8.088 6.035 17.812 157 2 62 878.3 0.0201 464 30 1.573 17.502 8.088 6.205 158 2 62 878.3 0.0244 428 28 1.580 8.088 17.502 6.205 159 1 63 1028.0 0.0784 260 16 1.628 4.965 24.358 8.501 160 2 57 851.7 0.0219 516 29 1.664 17.111 6.154 8.088 161 2 20 878.3 0.0441 452 18 1.666 6.205 17.502 8.088 162 2 62 878.3 0.0245 464 29 1.676 6.205 8.088 17.502 163 2 40 878.3 0.0441 506 18 1.763 8.088 17.502 6.205 164 2 179 1178.9 0.0340 410 24 1.901 9.816 14.128 165 4 63 878.3 0.0441 610 18 1.936 6.205 17.502 8.088 166 6 64 1147.5 0.0249 1020 13 1.953 26.269 8.501 5.139 167 6 64 1147.5 0.0219 1272 12 1.998 8.501 26.269 5.139 168 4 63 878.3 0.0827 456 16 2.036 17.502 6.205 8.088 169 2 40 878.3 0.0827 528 16 2.191 8.088 6.205 17.502 170 2 179 1278.4 0.0636 460 27 2.850 7.624 25.395 171 6 64 1028.0 0.0855 1208 14 3.412 4.965 24.358 8.501 [Pair 1/171] vol=277.6 ų, spg=139, dims= 5.716 8.497: 2 WP choices. WP #1: spg=139, count=5, dof=2, n_wps=5, wyckoff=[['4d'], ['2b', '2a'], ['8h', '4e']] ID 1-3: * 20 4 139 I4/mmm 6.37 4d 2b 2a 8h 4e , vol=277.6 ų 0.417, -4.140, 0.134, 0.000 ID 2-4: * 20 4 139 I4/mmm 6.37 4d 2b 2a 8h 4e , vol=277.6 ų 0.417, -4.140, 0.134, 0.080 ID 3-11: * 20 4 139 I4/mmm 6.37 4d 2b 2a 8h 4e , vol=277.6 ų 0.417, -4.140, 0.134, 0.080 WP #2: spg=139, count=5, dof=2, n_wps=5, wyckoff=[['2b', '2a'], ['4d'], ['8h', '4e']] ID 4-1: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.972, -7.784, 0.002, 0.050 17.029, 0.970, 0.324, -5.4, 12.1s [best-energy-ok] ID 5-3: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.971, -7.783, 0.007, 0.076 16.498, 0.972, 0.304, -5.2, 2.5s [best-energy-ok] ID 6-4: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.971, -7.783, 0.007, 0.028 10.867, 0.988, 0.132, -2.9, 2.9s [best-energy-ok] ID 7-5: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.972, -7.784, 0.002, 0.050 17.029, 0.970, 0.324, -5.4, 2.5s ID 8-9: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.972, -7.783, 0.005, 0.070 16.496, 0.972, 0.304, -5.2, 2.7s ID 9-11: * 20 4 139 I4/mmm 6.37 2b 2a 4d 8h 4e , vol=277.6 ų 0.971, -7.783, 0.007, 0.028 10.867, 0.988, 0.132, -2.9, 2.8s [best-energy-ok] Metrics: Wr=10.8670, R2=0.9878, Chi2=0.1318, score=-2.8914, accepted=False, E=-7.7831, dE=0.0004 Final refinement results: Wr=10.8670, R2=0.9878, Chi2=0.1318 Best structure saved to 0510/cifs/Match_OPdTi3_139.cif [Pair 2/171] vol=277.6 ų, spg=140, dims= 5.716 8.497: 6 WP choices. WP #1: spg=140, count=1, dof=1, n_wps=4, wyckoff=[['4c'], ['4b'], ['8h', '4a']] ID 10-1: * 20 3 140 I4/mcm 6.37 4c 4b 8h 4a , vol=277.6 ų 0.977, -7.831, 0.007, 0.069 4.211, 0.998, 0.020, -0.2, 2.4s [best-energy-ok] ID 11-3: * 20 3 140 I4/mcm 6.37 4c 4b 8h 4a , vol=277.6 ų 0.981, -7.831, 0.002, 0.096 4.198, 0.998, 0.020, -0.2, 2.0s [best-energy-ok] ID 12-4: * 20 3 140 I4/mcm 6.37 4c 4b 8h 4a , vol=277.6 ų 0.981, -7.831, 0.002, 0.096 4.198, 0.998, 0.020, -0.2, 2.1s ID 13-5: * 20 3 140 I4/mcm 6.37 4c 4b 8h 4a , vol=277.6 ų 0.977, -7.831, 0.007, 0.069 4.211, 0.998, 0.020, -0.2, 2.3s Metrics: Wr=4.1977, R2=0.9982, Chi2=0.0197, score=-0.1857, accepted=True, E=-7.8308, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=4.1977, R2=0.9982, Chi2=0.0197 Best structure saved to 0510/cifs/Match_OPdTi3_140.cif Accepted solution: spg=140, Wr=4.1977, R2=0.9982, Chi2=0.0197, score=-0.1857, E=-7.8308, dE=0.0006, Good fit found early: spg=140, R2=0.9982, Chi2=0.0197, dE_global=0.0006. Stopping search after pair 2/171 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 56.2s 2) Structure inference: 2m 14.5s Total: 17m 10.7s Best solution: spg=140, Wr=4.1977, R2=0.9982, Chi2=0.0197, score=-0.1857, E=-7.8308, dE=0.0006, Return best result in spg=140. Best inferred-SG score observed: -0.1857