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BaEuO6SrW_90
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaEuO6SrW
Crystal Systemtetragonal
Input SG90
Solved SG82
R20.9959
Chi20.0495
Rwp/Wr6.3081
Statusaccepted
Valid Structures21
Candidates476
Total Time17m 50.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs83
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
28 1 57 675.1 0.0386 136 25 0.663 6.020 8.788 12.762 29 1 57 566.6 0.0285 258 22 0.697 3.773 28.319 5.303 30 1 57 566.6 0.0352 270 19 0.724 5.303 28.319 3.773 31 1 57 566.6 0.0335 270 20 0.727 28.319 5.303 3.773 32 6 48 665.2 0.0273 450 24 1.022 7.610 10.261 8.519 33 6 48 665.2 0.0273 450 24 1.022 7.610 8.519 10.261 34 6 48 665.2 0.0273 450 24 1.022 10.261 7.610 8.519 35 6 48 665.2 0.0273 450 24 1.022 10.261 8.519 7.610 36 6 48 665.2 0.0273 450 24 1.022 8.519 7.610 10.261 37 6 48 665.2 0.0273 450 24 1.022 8.519 10.261 7.610 38 6 51 682.6 0.0282 360 29 1.028 5.213 34.706 3.773 39 6 51 566.6 0.0335 504 23 1.062 3.773 28.319 5.303 40 6 53 566.6 0.0285 804 19 1.147 28.319 5.303 3.773 41 6 21 675.1 0.0386 456 25 1.214 8.788 6.020 12.762 42 6 51 682.6 0.0282 504 29 1.216 3.773 34.706 5.213 43 6 25 192.4 0.0739 1140 21 1.222 3.212 3.010 19.899 44 6 51 566.6 0.0285 774 25 1.284 28.319 5.303 3.773 45 6 53 665.2 0.0273 714 24 1.288 10.261 7.610 8.519 46 6 53 665.2 0.0273 726 24 1.299 10.261 8.519 7.610 47 6 53 665.2 0.0273 738 24 1.309 8.519 7.610 10.261 48 6 53 665.2 0.0273 762 24 1.330 7.610 8.519 10.261 49 6 51 665.2 0.0273 774 24 1.341 8.519 10.261 7.610 50 6 53 665.2 0.0273 774 24 1.341 8.519 10.261 7.610 51 6 53 682.6 0.0304 912 18 1.342 34.706 5.213 3.773 52 6 53 665.2 0.0273 786 24 1.351 7.610 10.261 8.519 53 6 51 665.2 0.0273 810 24 1.372 10.261 8.519 7.610 54 6 53 566.6 0.0285 1104 20 1.378 3.773 5.303 28.319 55 6 51 665.2 0.0273 846 24 1.402 7.610 10.261 8.519 56 6 51 665.2 0.0273 900 24 1.446 10.261 7.610 8.519 57 6 51 675.1 0.0386 684 25 1.487 8.788 12.762 6.020 58 6 51 566.6 0.0352 954 23 1.491 28.319 3.773 5.303 59 6 93 660.3 0.0411 570 30 1.504 7.041 13.318 60 6 51 682.6 0.0304 882 24 1.514 34.706 5.213 3.773 61 6 51 665.2 0.0273 1026 24 1.544 7.610 8.519 10.261 62 6 51 665.2 0.0273 1044 24 1.557 8.519 7.610 10.261 63 6 51 682.6 0.0304 1062 21 1.558 34.706 3.773 5.213 64 6 53 675.1 0.0386 828 25 1.636 8.788 12.762 6.020 65 6 51 675.1 0.0386 828 25 1.636 6.020 12.762 8.788 66 6 53 566.6 0.0335 1380 20 1.644 3.773 28.319 5.303 67 6 53 675.1 0.0386 852 25 1.660 6.020 12.762 8.788 68 6 51 675.1 0.0386 936 25 1.739 12.762 6.020 8.788 69 6 111 660.3 0.0411 804 30 1.786 7.041 13.318 70 6 53 682.6 0.0282 1632 19 1.788 3.773 34.706 5.213 71 6 53 682.6 0.0282 1608 21 1.861 5.213 34.706 3.773 72 6 35 675.1 0.0386 1104 25 1.889 6.020 8.788 12.762 73 6 35 675.1 0.0386 1128 25 1.910 8.788 6.020 12.762 74 12 16 665.2 0.0273 2400 24 2.361 7.610 10.261 8.519 75 6 51 566.6 0.0268 2574 30 2.494 3.773 5.303 28.319 76 6 51 566.6 0.0268 2610 30 2.511 5.303 3.773 28.319 77 6 99 660.3 0.0411 1656 30 2.563 7.041 13.318 78 12 16 675.1 0.0386 2496 25 2.840 8.788 12.762 6.020 79 12 16 566.6 0.0268 3456 30 2.889 28.319 5.303 3.773 80 12 64 1264.9 0.0519 2028 13 2.896 30.056 13.330 3.157 81 12 64 1264.9 0.0352 3048 12 2.930 13.330 30.056 3.157 82 12 64 1264.9 0.0344 3528 13 3.241 3.157 30.056 13.330 83 12 16 682.6 0.0282 4032 29 3.440 34.706 3.773 5.213 [Pair 1/83] vol=636.4 ų, spg=42, dims= 8.511 8.512 8.785: 1 WP choices. WP #1: spg=42, count=1, dof=9, n_wps=7, wyckoff=[['4a'], ['4a'], ['8d', '8c', '8b'], ['4a'], ['4a']] ID 1-3: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.465, -5.022, 0.112, 0.095 ID 2-20: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.426, -5.092, 0.099, 0.100 ID 3-31: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.431, -4.917, 0.120, 0.091 ID 4-44: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.425, -5.187, 0.070, 0.065 ID 5-50: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.445, -5.011, 0.096, 0.094 ID 6-55: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.437, -5.090, 0.080, 0.073 ID 7-63: * 40 12 42 Fmm2 6.85 4a 4a 8d 8c 8b 4a 4a , vol=636.4 ų 0.440, -5.136, 0.106, 0.088 [Pair 2/83] vol=318.1 ų, spg=82, dims= 6.017 8.785: 6 WP choices. WP #1: spg=82, count=1, dof=4, n_wps=6, wyckoff=[['2d'], ['2b'], ['8g', '4e'], ['2c'], ['2a']] ID 8-2: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.986, -6.695, 0.070, 0.074 6.308, 0.996, 0.049, -1.0, 9.5s [best-energy-ok] ID 9-3: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.007, 0.085 7.467, 0.994, 0.069, -1.5, 2.8s ID 10-5: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.007, 0.061 7.464, 0.994, 0.069, -1.5, 2.8s ID 11-6: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.986, -6.695, 0.069, 0.084 6.617, 0.996, 0.054, -1.2, 2.6s ID 12-8: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.005, 0.068 7.413, 0.994, 0.068, -1.5, 3.0s ID 13-11: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.985, -7.718, 0.009, 0.060 6.404, 0.996, 0.051, -1.1, 2.3s ID 14-13: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.006, 0.048 7.467, 0.994, 0.069, -1.5, 2.7s ID 15-14: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.007, 0.085 7.467, 0.994, 0.069, -1.5, 2.9s ID 16-18: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.986, -6.695, 0.070, 0.040 6.281, 0.996, 0.049, -1.0, 2.7s ID 17-20: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.985, -7.726, 0.007, 0.158 6.817, 0.995, 0.058, -1.2, 2.8s ID 18-22: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.986, -6.695, 0.069, 0.081 6.251, 0.996, 0.049, -1.0, 3.3s ID 19-23: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.760, 0.006, 0.067 7.907, 0.994, 0.078, -1.7, 2.7s ID 20-26: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.987, -7.405, 0.066, 0.091 6.703, 0.995, 0.056, -1.2, 2.4s ID 21-27: * 20 6 82 I-4 6.86 2d 2b 8g 4e 2c 2a , vol=318.1 ų 0.985, -7.718, 0.008, 0.059 6.404, 0.996, 0.051, -1.1, 2.4s Metrics: Wr=6.3081, R2=0.9959, Chi2=0.0495, score=-1.0392, accepted=True, E=-6.6953, dE=1.0647 Early stop: excellent solution found. Final refinement results: Wr=6.3081, R2=0.9959, Chi2=0.0495 Best structure saved to 0510/cifs/Match_BaEuO6SrW_82.cif Accepted solution: spg=82, Wr=6.3081, R2=0.9959, Chi2=0.0495, score=-1.0392, E=-6.6953, dE=1.0647, Good fit found for spg=82, but skipping quality-based early stop because dE_global=1.0647 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (21/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 49.8s 2) Structure inference: 7m 01.0s Total: 17m 50.8s Best solution: spg=82, Wr=6.3081, R2=0.9959, Chi2=0.0495, score=-1.0392, E=-6.6953, dE=1.0647, Return best result in spg=82. Best inferred-SG score observed: -1.0392