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FeHfO6Sr2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFeHfO6Sr2
Crystal Systemcubic
Input SG225
Solved SG87
R20.9986
Chi20.0177
Rwp/Wr3.7243
Statusaccepted
Valid Structures10
Candidates201
Total Time10m 59.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs96
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
36 6 63 521.6 0.0002 392 2 0.074 8.073 8.072 8.005 37 6 62 521.6 0.0002 824 2 0.108 8.073 8.072 8.005 38 1 123 521.3 0.0003 64 30 0.115 8.071 8.004 39 4 123 260.7 0.0003 164 25 0.119 5.707 8.004 40 1 51 260.7 0.0016 40 24 0.119 7.999 5.709 5.709 41 1 86 521.3 0.0003 80 30 0.129 8.071 8.004 42 1 51 260.7 0.0016 46 26 0.133 5.709 7.999 5.709 43 1 122 1043.2 0.0003 144 13 0.180 8.073 16.007 44 1 110 1043.2 0.0003 160 13 0.189 8.073 16.007 45 1 81 521.3 0.0003 192 30 0.199 8.071 8.004 46 1 87 1303.4 0.0003 240 13 0.237 12.761 8.004 47 2 26 260.7 0.0016 185 26 0.267 7.999 5.709 5.709 48 2 26 260.7 0.0016 205 24 0.270 5.709 5.709 7.999 49 2 119 1043.2 0.0003 448 13 0.317 8.073 16.007 50 1 63 1042.7 0.0012 152 23 0.406 8.009 8.073 16.127 51 1 63 1042.8 0.0013 187 21 0.448 15.999 11.418 5.708 52 1 63 1044.0 0.0016 181 24 0.512 11.424 11.410 8.009 53 1 47 553.6 0.0118 125 22 0.658 5.708 12.013 8.073 54 1 47 553.6 0.0118 125 22 0.658 12.013 5.708 8.073 55 1 47 553.6 0.0118 125 22 0.658 5.708 8.073 12.013 56 1 47 553.6 0.0118 125 22 0.658 8.073 5.708 12.013 57 1 47 553.6 0.0118 125 22 0.658 8.073 12.013 5.708 58 1 47 553.6 0.0118 125 22 0.658 12.013 8.073 5.708 59 1 47 466.5 0.0259 120 18 0.738 5.105 11.410 8.009 60 1 47 466.5 0.0259 120 18 0.738 5.105 8.009 11.410 61 1 47 466.5 0.0259 120 18 0.738 11.410 5.105 8.009 62 1 47 466.5 0.0259 120 18 0.738 11.410 8.009 5.105 63 1 47 466.5 0.0259 120 18 0.738 8.009 5.105 11.410 64 1 47 466.5 0.0259 120 18 0.738 8.009 11.410 5.105 65 1 36 466.5 0.0315 124 16 0.767 11.410 5.105 8.009 66 4 65 1042.7 0.0012 624 23 0.823 8.009 8.073 16.127 67 1 36 466.5 0.0305 148 16 0.828 5.105 11.410 8.009 68 4 65 553.6 0.0118 226 22 0.885 8.073 5.708 12.013 69 1 60 466.5 0.0262 106 30 0.890 11.410 5.105 8.009 70 4 65 553.6 0.0118 241 22 0.914 5.708 8.073 12.013 71 1 60 466.5 0.0252 118 30 0.925 5.105 11.410 8.009 72 4 65 1042.8 0.0013 834 23 0.988 15.999 11.418 5.708 73 4 65 1042.8 0.0013 858 23 1.002 11.418 15.999 5.708 74 4 65 466.5 0.0259 225 18 1.011 11.410 5.105 8.009 75 4 65 1044.0 0.0016 746 24 1.039 11.410 11.424 8.009 76 2 59 553.6 0.0118 330 22 1.069 8.073 5.708 12.013 77 4 65 466.5 0.0259 255 18 1.076 5.105 11.410 8.009 78 2 59 553.6 0.0118 336 22 1.079 5.708 8.073 12.013 79 2 35 553.6 0.0118 346 22 1.095 8.073 5.708 12.013 80 2 35 466.5 0.0259 270 18 1.107 11.410 5.105 8.009 81 2 35 553.6 0.0118 364 22 1.123 5.708 8.073 12.013 82 2 59 466.5 0.0259 282 18 1.131 11.410 5.105 8.009 83 2 59 466.5 0.0259 294 18 1.155 5.105 11.410 8.009 84 2 35 466.5 0.0259 306 18 1.179 5.105 11.410 8.009 85 1 60 466.5 0.0583 106 30 1.226 8.009 5.105 11.410 86 1 63 1086.2 0.0070 356 21 1.233 8.073 27.214 4.944 87 6 63 466.5 0.0315 341 16 1.272 11.410 5.105 8.009 88 1 63 986.3 0.0364 123 19 1.277 7.292 4.864 27.809 89 6 63 466.5 0.0305 443 16 1.432 5.105 11.410 8.009 90 4 65 1086.2 0.0055 1060 24 2.062 27.214 8.073 4.944 91 4 65 1086.2 0.0055 1174 24 2.170 8.073 27.214 4.944 92 6 62 557.9 0.0172 1678 19 2.628 8.073 2.432 28.411 93 4 65 986.3 0.0325 548 23 2.823 7.292 4.864 27.809 94 4 65 986.3 0.0325 566 23 2.869 4.864 7.292 27.809 95 4 65 1019.6 0.0402 568 23 3.180 10.501 4.864 19.963 96 4 65 1019.6 0.0402 604 23 3.279 4.864 10.501 19.963 [Pair 1/96] vol=260.7 ų, spg=119, dims= 5.707 8.004: 1 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=6, wyckoff=[['2d'], ['2c'], ['8g', '4e'], ['2b', '2a']] ID 1-3: * 20 4 119 I-4m2 6.44 2d 2c 8g 4e 2b 2a , vol=260.7 ų 0.990, -4.782, 0.233, 0.000 6.811, 0.995, 0.059, -1.2, 9.0s [best-energy-ok] ID 2-4: * 20 4 119 I-4m2 6.44 2d 2c 8g 4e 2b 2a , vol=260.7 ų 0.990, -4.782, 0.233, 0.066 12.815, 0.983, 0.210, -3.7, 1.9s ID 3-11: * 20 4 119 I-4m2 6.44 2d 2c 8g 4e 2b 2a , vol=260.7 ų 0.990, -4.782, 0.233, 0.066 12.815, 0.983, 0.210, -3.7, 1.7s Metrics: Wr=6.8107, R2=0.9952, Chi2=0.0592, score=-1.2432, accepted=True, E=-4.7819, dE=0.0000 Final refinement results: Wr=6.8107, R2=0.9952, Chi2=0.0592 Best structure saved to 0510/cifs/Match_FeHfO6Sr2_119.cif Accepted solution: spg=119, Wr=6.8107, R2=0.9952, Chi2=0.0592, score=-1.2432, E=-4.7819, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 3 structures have been explored [Pair 2/96] vol=260.7 ų, spg=87, dims= 5.707 8.004: 1 WP choices. WP #1: spg=87, count=1, dof=3, n_wps=5, wyckoff=[['2b'], ['2a'], ['8h', '4e'], ['4d']] ID 4-1: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.983, -6.718, 0.205, 0.081 12.820, 0.983, 0.210, -3.7, 2.7s [best-energy-ok] ID 5-3: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.992, -7.489, 0.001, 0.029 3.881, 0.998, 0.019, -0.1, 2.2s [best-energy-ok] ID 6-4: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.992, -7.484, 0.002, 0.066 3.724, 0.999, 0.018, 0.0, 2.8s [best-energy-ok] ID 7-5: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.992, -7.489, 0.001, 0.037 3.885, 0.998, 0.019, -0.1, 2.4s ID 8-6: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.983, -6.718, 0.205, 0.081 12.820, 0.983, 0.210, -3.7, 2.6s ID 9-9: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.992, -7.489, 0.001, 0.029 3.830, 0.998, 0.019, -0.0, 3.3s ID 10-12: * 20 5 87 I4/m 6.44 2b 2a 8h 4e 4d , vol=260.7 ų 0.992, -7.489, 0.001, 0.029 3.830, 0.998, 0.019, -0.0, 2.5s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.7243, R2=0.9986, Chi2=0.0177, score=0.0046, accepted=True, E=-7.4839, dE=0.0048 Early stop: excellent solution found. Final refinement results: Wr=3.7243, R2=0.9986, Chi2=0.0177 Best structure saved to 0510/cifs/Match_FeHfO6Sr2_87.cif Accepted solution: spg=87, Wr=3.7243, R2=0.9986, Chi2=0.0177, score=0.0046, E=-7.4839, dE=0.0048, Good fit found early: spg=87, R2=0.9986, Chi2=0.0177, dE_global=0.0048. Stopping search after pair 2/96 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 58.4s 2) Structure inference: 2m 00.9s Total: 10m 59.3s Best solution: spg=87, Wr=3.7243, R2=0.9986, Chi2=0.0177, score=0.0046, E=-7.4839, dE=0.0048, Return best result in spg=87. Best inferred-SG score observed: 0.0046