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SV3_121
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSV3
Crystal Systemtetragonal
Input SG121
Solved SG121
R20.9985
Chi20.0335
Rwp/Wr3.8061
Statusaccepted
Valid Structures10
Candidates112
Total Time25m 36.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs106
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
41 1 63 838.2 0.0470 200 7 0.529 20.502 17.991 2.273 42 1 63 956.0 0.0652 185 5 0.536 31.026 2.279 13.523 43 1 62 618.6 0.0264 258 13 0.542 2.282 11.564 23.445 44 1 74 799.0 0.1155 176 4 0.549 13.372 25.909 2.306 45 1 33 372.3 0.0615 216 15 0.577 15.061 10.753 2.299 46 1 62 654.2 0.0893 189 7 0.587 10.587 27.731 2.228 47 1 63 666.7 0.1211 70 16 0.594 21.939 4.552 6.676 48 1 63 759.3 0.1107 146 7 0.606 2.340 9.521 34.076 49 1 62 628.8 0.0135 285 26 0.609 26.691 5.282 4.460 50 1 63 628.8 0.1179 80 16 0.610 26.691 5.282 4.460 51 1 62 628.8 0.0126 291 28 0.622 5.282 4.460 26.691 52 1 63 1001.5 0.0324 125 19 0.623 13.353 4.457 16.829 53 1 62 628.8 0.0125 291 29 0.630 26.691 4.460 5.282 54 1 19 372.3 0.0588 216 20 0.649 10.753 15.061 2.299 55 1 33 372.3 0.0588 216 20 0.649 10.753 15.061 2.299 56 1 64 759.3 0.1122 221 5 0.649 2.340 9.521 34.076 57 1 63 628.8 0.0779 122 17 0.657 5.282 26.691 4.460 58 2 62 372.3 0.0615 285 15 0.663 15.061 2.299 10.753 59 1 63 982.1 0.0448 280 7 0.665 2.289 18.884 22.718 60 1 62 628.8 0.0181 285 27 0.699 4.460 5.282 26.691 61 1 33 414.7 0.0821 312 11 0.711 2.278 32.127 5.666 62 2 62 372.3 0.0588 285 20 0.746 10.753 2.299 15.061 63 1 62 650.6 0.0382 156 30 0.746 6.685 22.615 4.303 64 1 63 1001.5 0.0424 140 20 0.752 16.829 4.457 13.353 65 1 62 654.2 0.0438 339 12 0.754 10.587 2.228 27.731 66 1 63 666.7 0.1175 104 18 0.756 4.552 21.939 6.676 67 1 62 592.3 0.0337 276 21 0.759 10.803 2.611 20.999 68 1 74 798.7 0.1127 163 10 0.776 31.026 2.350 10.957 69 1 62 618.6 0.0875 258 10 0.776 23.445 11.564 2.282 70 1 62 667.0 0.0329 243 23 0.781 4.551 6.680 21.939 71 1 63 1001.5 0.0276 215 20 0.785 4.457 13.353 16.829 72 2 62 414.7 0.0821 399 11 0.804 2.278 5.666 32.127 73 1 36 618.6 0.0875 280 10 0.808 2.282 23.445 11.564 74 1 63 938.4 0.1889 110 9 0.810 10.885 4.588 18.792 75 1 63 986.4 0.0609 170 15 0.830 22.718 4.545 9.553 76 1 62 609.8 0.0666 324 12 0.842 2.053 9.495 31.289 77 1 62 618.6 0.0875 312 10 0.853 11.564 2.282 23.445 78 1 62 666.7 0.0343 255 28 0.894 6.676 4.552 21.939 79 1 62 609.8 0.0666 366 12 0.895 9.495 2.053 31.289 80 1 74 798.7 0.1127 221 10 0.903 2.350 31.026 10.957 81 1 36 628.8 0.1179 176 16 0.905 26.691 5.282 4.460 82 1 19 414.7 0.0795 312 19 0.907 5.666 32.127 2.278 83 1 36 666.7 0.1211 164 16 0.909 21.939 4.552 6.676 84 1 63 956.0 0.0549 475 7 0.927 2.279 31.026 13.523 85 1 74 817.5 0.1174 143 16 0.929 29.202 4.510 6.207 86 1 62 650.6 0.0354 264 30 0.941 6.685 4.303 22.615 87 1 62 666.7 0.0478 243 25 0.944 21.939 6.676 4.552 88 1 63 938.4 0.1889 150 9 0.945 18.792 4.588 10.885 89 1 62 575.6 0.0811 285 16 0.949 19.674 2.288 12.789 90 1 36 628.8 0.0779 260 17 0.959 5.282 26.691 4.460 91 1 62 650.6 0.0439 252 28 0.970 4.303 6.685 22.615 92 1 63 1001.5 0.0393 260 20 0.994 4.457 16.829 13.353 93 1 62 650.6 0.0442 252 30 1.005 22.615 6.685 4.303 94 1 63 938.4 0.1889 170 9 1.007 4.588 10.885 18.792 95 1 61 817.5 0.0483 312 19 1.043 4.510 29.202 6.207 96 1 61 817.5 0.0483 312 19 1.043 6.207 4.510 29.202 97 1 61 817.5 0.0483 312 19 1.043 29.202 6.207 4.510 98 1 74 817.5 0.1174 193 16 1.079 4.510 29.202 6.207 99 1 36 666.7 0.1175 232 18 1.130 4.552 21.939 6.676 100 1 63 806.8 0.1084 232 16 1.138 4.545 26.252 6.761 101 1 63 986.4 0.0419 350 19 1.147 4.545 22.718 9.553 102 1 63 986.6 0.1261 275 10 1.171 16.578 13.353 4.457 103 1 63 938.4 0.1889 240 9 1.196 18.792 10.885 4.588 104 1 63 986.6 0.1261 305 10 1.233 13.353 16.578 4.457 105 1 63 938.4 0.1889 290 9 1.315 4.588 18.792 10.885 106 1 63 938.4 0.1889 320 9 1.381 10.885 18.792 4.588 [Pair 1/106] vol=406.8 ų, spg=121, dims= 9.454 4.551: 1 WP choices. WP #1: spg=121, count=1, dof=6, n_wps=4, wyckoff=[['8f'], ['8i', '8i', '8g']] ID 1-4: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.976, -8.390, 0.001, 0.073 3.811, 0.998, 0.034, -0.0, 12.7s [best-energy-ok] ID 2-8: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.787, -8.017, 0.050, 0.073 74.796, 0.410, 12.927, -31.9, 6.2s ID 3-9: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.976, -8.389, 0.000, 0.069 3.831, 0.998, 0.034, -0.0, 4.2s ID 4-10: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.977, -8.390, 0.002, 0.067 3.814, 0.998, 0.034, -0.0, 4.6s ID 5-29: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.977, -8.390, 0.001, 0.080 3.806, 0.998, 0.033, -0.0, 4.2s [best-energy-ok] ID 6-36: * 32 8 121 I-42m 6.04 8f 8i 8i 8g , vol=406.8 ų 0.977, -8.389, 0.001, 0.063 3.809, 0.998, 0.034, -0.0, 3.3s Metrics: Wr=3.8061, R2=0.9985, Chi2=0.0335, score=-0.0314, accepted=True, E=-8.3897, dE=0.0000 Final refinement results: Wr=3.8061, R2=0.9985, Chi2=0.0335 Best structure saved to 0510/cifs/Match_SV3_121.cif Accepted solution: spg=121, Wr=3.8061, R2=0.9985, Chi2=0.0335, score=-0.0314, E=-8.3897, dE=0.0000, Good fit found for spg=121, but skipping early stop because only 6 structures have been explored [Pair 2/106] vol=406.8 ų, spg=139, dims= 9.454 4.551: 2 WP choices. WP #1: spg=139, count=7, dof=4, n_wps=4, wyckoff=[['4e', '4d'], ['16m', '8i']] ID 7-8: * 32 6 139 I4/mmm 6.04 4e 4d 16m 8i , vol=406.8 ų 0.647, -6.895, 0.199, 0.075 ID 8-20: * 32 6 139 I4/mmm 6.04 4e 4d 16m 8i , vol=406.8 ų 0.647, -6.895, 0.200, 0.055 WP #2: spg=139, count=1, dof=3, n_wps=5, wyckoff=[['4c', '2b', '2a'], ['16n', '8h']] ID 9-3: * 32 5 139 I4/mmm 6.04 4c 2b 2a 16n 8h , vol=406.8 ų 0.430, -7.230, 0.113, 0.074 ID 10-4: * 32 5 139 I4/mmm 6.04 4c 2b 2a 16n 8h , vol=406.8 ų 0.430, -7.230, 0.113, 0.074 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 20m 44.7s 2) Structure inference: 4m 52.1s Total: 25m 36.8s Best solution: spg=121, Wr=3.8061, R2=0.9985, Chi2=0.0335, score=-0.0314, E=-8.3897, dE=0.0000, Return best result in spg=121. Best inferred-SG score observed: -0.0314