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CoGaMnV_215
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoGaMnV
Crystal Systemcubic
Input SG215
Solved SG160
R20.9988
Chi20.0096
Rwp/Wr3.449
Statusaccepted
Valid Structures10
Candidates389
Total Time29m 13.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs79
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
13 5 57 183.7 0.0000 276 5 0.000 9.586 6.653 2.881 14 12 187 49.9 0.0000 0 5 0.003 2.403 9.980 15 6 123 27.6 0.0000 0 4 0.003 2.881 3.327 16 6 123 27.6 0.0000 0 5 0.003 2.037 6.653 17 6 123 41.4 0.0000 0 5 0.006 2.037 9.980 18 6 123 55.2 0.0000 0 9 0.006 2.881 6.653 19 6 123 55.2 0.0000 0 9 0.006 4.074 3.327 20 3 216 191.2 0.0000 0 3 0.010 5.761 21 6 123 69.0 0.0000 0 12 0.011 4.555 3.327 22 3 99 27.6 0.0000 36 4 0.019 2.881 3.327 23 3 99 27.6 0.0000 72 5 0.029 2.037 6.653 24 1 160 128.3 0.0000 16 6 0.032 5.762 4.462 25 8 164 83.5 0.0000 56 10 0.035 6.653 2.177 26 3 99 55.2 0.0000 36 9 0.037 4.074 3.327 27 12 187 83.5 0.0000 72 10 0.039 6.653 2.177 28 8 164 110.4 0.0000 56 11 0.042 6.653 2.880 29 11 186 83.5 0.0000 88 10 0.043 6.653 2.177 30 12 187 110.4 0.0000 72 11 0.047 6.653 2.880 31 9 156 49.9 0.0000 324 5 0.048 2.403 9.980 32 11 186 110.4 0.0000 88 11 0.052 6.653 2.880 33 3 99 55.2 0.0000 72 9 0.053 2.881 6.653 34 3 99 41.4 0.0000 108 5 0.060 2.037 9.980 35 3 99 69.0 0.0000 36 12 0.066 4.555 3.327 36 10 129 110.4 0.0000 72 16 0.098 5.761 3.327 37 10 129 95.6 0.0000 120 14 0.110 4.074 5.763 38 6 99 110.4 0.0000 108 16 0.120 5.761 3.327 39 6 215 191.2 0.0000 60 11 0.130 5.761 40 6 99 95.6 0.0000 180 14 0.135 4.074 5.763 41 8 164 98.8 0.0000 56 11 0.143 6.653 2.576 42 6 123 124.2 0.0000 72 19 0.156 6.111 3.327 43 12 187 98.8 0.0000 72 11 0.162 6.653 2.576 44 11 186 98.8 0.0000 88 11 0.179 6.653 2.576 45 6 123 135.2 0.0000 96 19 0.187 5.761 4.074 46 6 99 101.0 0.0000 144 17 0.188 4.555 4.870 47 10 129 110.4 0.0000 144 16 0.191 4.074 6.653 48 1 129 191.3 0.0000 88 17 0.202 4.074 11.526 49 6 99 110.4 0.0000 216 16 0.234 4.074 6.653 50 6 123 138.0 0.0000 144 21 0.243 4.555 6.653 51 1 156 405.6 0.0000 136 25 0.318 11.521 3.528 52 8 164 110.4 0.0001 140 14 0.349 4.705 5.761 53 6 123 138.0 0.0001 72 20 0.368 6.440 3.327 54 12 187 110.4 0.0001 180 14 0.395 4.705 5.761 55 6 123 67.6 0.0881 0 13 0.398 3.327 6.111 56 11 186 110.4 0.0001 220 14 0.437 4.705 5.761 57 1 156 395.0 0.0000 136 17 0.544 13.306 2.576 58 1 148 888.8 0.0000 116 15 0.711 11.523 7.729 59 1 129 191.3 0.0006 40 27 0.838 5.763 5.759 60 1 156 385.0 0.0001 136 27 1.072 9.982 4.462 61 1 156 384.9 0.0001 248 22 1.073 5.761 13.390 62 1 148 898.4 0.0001 136 12 1.116 15.248 4.462 63 5 166 287.1 0.0006 304 5 1.310 4.074 19.978 64 3 99 67.6 0.0881 72 13 3.377 3.327 6.111 65 1 148 890.4 0.0035 124 16 4.859 13.306 5.807 66 1 148 937.0 0.0050 128 15 5.670 13.306 6.111 67 1 129 200.0 0.1106 32 27 5.998 6.653 4.519 68 10 129 100.0 0.1106 96 18 6.052 4.704 4.519 69 6 123 134.7 0.2772 48 16 6.784 7.438 2.434 70 6 99 112.7 0.2772 72 15 7.373 7.438 2.037 71 6 99 100.0 0.1106 144 18 7.412 4.704 4.519 72 5 166 296.3 0.0833 112 11 7.984 6.653 7.729 73 1 156 416.4 0.0265 152 18 8.775 15.365 2.037 74 1 148 884.9 0.0179 116 16 9.042 9.569 11.160 75 1 156 407.9 0.0261 136 25 9.555 11.899 3.327 76 1 148 882.6 0.0250 140 13 10.285 6.653 23.025 77 1 148 934.2 0.0853 116 15 16.819 10.932 9.026 78 1 156 395.0 0.1374 168 30 22.164 7.682 7.729 79 1 148 867.4 0.2442 124 14 24.707 8.147 15.088 [Pair 1/79] vol=143.4 ų, spg=160, dims= 4.074 9.980: 1 WP choices. WP #1: spg=160, count=73, dof=4, n_wps=4, wyckoff=[['3a'], ['3a'], ['3a'], ['3a']] ID 1-2: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.391, 0.008, 0.029 3.560, 0.999, 0.010, 0.1, 8.8s [best-energy-ok] ID 2-19: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.157, 0.050, 0.099 3.632, 0.999, 0.011, 0.0, 1.7s ID 3-21: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.252, 0.003, 0.084 3.538, 0.999, 0.010, 0.1, 1.9s ID 4-27: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.391, 0.008, 0.087 3.532, 0.999, 0.010, 0.1, 1.9s [best-energy-ok] ID 5-28: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.252, 0.003, 0.072 3.656, 0.999, 0.011, 0.0, 1.6s ID 6-33: * 12 6 160 R3m 8.15 3a 3a 3a 3a , vol=143.4 ų 0.986, -7.391, 0.008, 0.072 3.449, 0.999, 0.010, 0.1, 2.3s [best-energy-ok] Metrics: Wr=3.4490, R2=0.9988, Chi2=0.0096, score=0.1167, accepted=True, E=-7.3907, dE=0.0002 Final refinement results: Wr=3.4490, R2=0.9988, Chi2=0.0096 Best structure saved to 0510/cifs/Match_CoGaMnV_160.cif Accepted solution: spg=160, Wr=3.4490, R2=0.9988, Chi2=0.0096, score=0.1167, E=-7.3907, dE=0.0002, Good fit found for spg=160, but skipping early stop because only 6 structures have been explored [Pair 2/79] vol=183.7 ų, spg=29, dims= 2.881 9.586 6.653: 1 WP choices. WP #1: spg=29, count=2, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a'], ['4a']] ID 7-3: * 16 15 29 Pca21 8.48 4a 4a 4a 4a , vol=183.7 ų 0.662, -6.614, 0.294, 0.098 65.773, 0.564, 3.488, -26.2, 4.0s ID 8-16: * 16 15 29 Pca21 8.48 4a 4a 4a 4a , vol=183.7 ų 0.361, -6.438, 0.254, 0.092 88.114, 0.218, 6.259, -36.2, 6.5s ID 9-17: * 16 15 29 Pca21 8.48 4a 4a 4a 4a , vol=183.7 ų 0.603, -6.407, 0.299, 0.075 68.823, 0.523, 3.819, -27.5, 7.3s ID 10-26: * 16 15 29 Pca21 8.48 4a 4a 4a 4a , vol=183.7 ų 0.227, -6.311, 0.284, 0.066 91.662, 0.154, 6.774, -37.8, 3.3s 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: 9m 51.0s 2) Structure inference: 19m 22.5s Total: 29m 13.6s Best solution: spg=160, Wr=3.4490, R2=0.9988, Chi2=0.0096, score=0.1167, E=-7.3907, dE=0.0002, Return best result in spg=160. Best inferred-SG score observed: 0.1167