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Nd3Pm_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNd3Pm
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9988
Chi20.0109
Rwp/Wr3.3836
Statusaccepted
Valid Structures10
Candidates153
Total Time4m 12.8s
Search Details
Phase 1 SGs71
Phase 2 Pairs116
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
51 1 150 379.9 0.0196 38 24 0.768 10.447 4.019 52 1 163 528.6 0.0200 29 23 0.783 13.893 3.162 53 1 173 315.7 0.0448 28 21 0.785 6.380 8.957 54 1 147 315.7 0.0448 28 21 0.785 6.380 8.957 55 2 165 860.1 0.0016 106 30 0.797 15.724 4.016 56 1 149 860.1 0.0016 110 30 0.812 15.724 4.016 57 1 164 921.6 0.0041 72 23 0.864 18.379 3.150 58 1 150 860.1 0.0016 132 30 0.889 15.724 4.016 59 1 153 860.1 0.0016 132 30 0.889 15.724 4.016 60 1 151 860.1 0.0016 132 30 0.889 15.724 4.016 61 1 186 528.6 0.0200 38 23 0.896 13.893 3.162 62 1 156 379.9 0.0196 52 24 0.899 10.447 4.019 63 2 185 860.1 0.0016 137 30 0.906 15.724 4.016 64 5 194 315.7 0.0448 38 21 0.914 6.380 8.957 65 1 150 408.3 0.0247 62 16 0.921 4.259 25.989 66 1 191 810.7 0.0185 28 25 0.960 16.837 3.302 67 1 163 494.5 0.0392 27 27 1.032 12.063 3.924 68 1 164 810.7 0.0185 37 25 1.104 16.837 3.302 69 2 193 804.4 0.0154 55 20 1.118 6.048 25.392 70 1 178 804.4 0.0154 49 23 1.128 6.048 25.392 71 1 119 833.3 0.0424 37 13 1.145 14.825 3.791 72 1 143 860.1 0.0016 228 30 1.169 15.724 4.016 73 2 164 315.7 0.0448 64 21 1.187 6.380 8.957 74 1 186 494.5 0.0392 36 27 1.191 12.063 3.924 75 1 194 1427.8 0.0048 72 25 1.192 20.966 3.751 76 1 186 631.5 0.0118 80 25 1.196 6.396 17.826 77 2 164 215.5 0.0654 144 11 1.264 3.692 18.261 78 1 145 860.1 0.0016 272 30 1.276 15.724 4.016 79 1 164 948.0 0.0037 174 23 1.304 6.388 26.821 80 1 182 804.4 0.0154 68 23 1.329 6.048 25.392 81 1 182 810.7 0.0185 54 25 1.333 16.837 3.302 82 1 186 810.7 0.0185 56 25 1.358 16.837 3.302 83 2 194 810.7 0.0185 60 25 1.405 16.837 3.302 84 1 178 810.7 0.0185 67 25 1.485 16.837 3.302 85 1 194 1150.8 0.0123 60 29 1.526 18.379 3.934 86 2 193 810.7 0.0185 83 23 1.588 16.837 3.302 87 1 191 804.4 0.0154 106 23 1.660 6.048 25.392 88 1 156 408.3 0.0247 208 16 1.686 4.259 25.989 89 2 194 804.4 0.0154 118 23 1.751 6.048 25.392 90 2 165 804.4 0.0154 136 20 1.758 6.048 25.392 91 1 163 1150.8 0.0123 81 29 1.773 18.379 3.934 92 1 150 804.4 0.0154 123 23 1.788 6.048 25.392 93 1 153 804.4 0.0154 123 23 1.788 6.048 25.392 94 1 151 804.4 0.0154 123 23 1.788 6.048 25.392 95 2 165 810.7 0.0185 108 23 1.812 16.837 3.302 96 1 194 1123.3 0.0182 82 23 1.844 6.338 32.294 97 1 149 810.7 0.0185 111 25 1.912 16.837 3.302 98 2 185 810.7 0.0185 136 23 2.033 16.837 3.302 99 1 149 804.4 0.0154 161 23 2.045 6.048 25.392 100 1 150 810.7 0.0185 137 25 2.124 16.837 3.302 101 1 153 810.7 0.0185 137 25 2.124 16.837 3.302 102 1 151 810.7 0.0185 137 25 2.124 16.837 3.302 103 1 164 804.4 0.0154 181 23 2.169 6.048 25.392 104 1 163 1123.3 0.0182 120 23 2.231 6.338 32.294 105 1 119 814.5 0.1188 52 16 2.231 8.228 12.032 106 2 185 804.4 0.0154 242 20 2.346 6.048 25.392 107 1 186 804.4 0.0154 212 23 2.347 6.048 25.392 108 1 163 1064.8 0.0231 91 30 2.369 7.646 21.030 109 1 194 1437.9 0.0297 78 21 2.371 22.905 3.165 110 1 149 1150.8 0.0123 165 29 2.531 18.379 3.934 111 1 143 810.7 0.0185 228 25 2.740 16.837 3.302 112 1 145 804.4 0.0154 296 23 2.773 6.048 25.392 113 1 145 810.7 0.0185 280 25 3.036 16.837 3.302 114 1 143 804.4 0.0154 372 23 3.109 6.048 25.392 115 1 149 1123.3 0.0182 272 23 3.359 6.338 32.294 116 1 149 1064.8 0.0231 203 30 3.538 7.646 21.030 [Pair 1/116] vol=282.7 ų, spg=139, dims= 5.195 10.475: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']] ID 1-3: * 8 3 139 I4/mmm 6.79 4e 2a 2b , vol=282.7 ų 0.296, -3.283, 0.020, 0.012 ID 2-4: * 8 3 139 I4/mmm 6.79 4e 2a 2b , vol=282.7 ų 0.296, -3.283, 0.020, 0.008 ID 3-9: * 8 3 139 I4/mmm 6.79 4e 2a 2b , vol=282.7 ų 0.296, -3.283, 0.020, 0.008 ID 4-10: * 8 3 139 I4/mmm 6.79 4e 2a 2b , vol=282.7 ų 0.296, -3.283, 0.020, 0.012 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']] ID 5-1: * 8 2 139 I4/mmm 6.79 4d 2b 2a , vol=282.7 ų 0.988, -4.736, 0.001, 0.000 3.384, 0.999, 0.011, 0.1, 9.6s [best-energy-ok] Metrics: Wr=3.3836, R2=0.9988, Chi2=0.0109, score=0.1426, accepted=True, E=-4.7361, dE=0.0000 Final refinement results: Wr=3.3836, R2=0.9988, Chi2=0.0109 Best structure saved to 0510/cifs/Match_Nd3Pm_139.cif Accepted solution: spg=139, Wr=3.3836, R2=0.9988, Chi2=0.0109, score=0.1426, E=-4.7361, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 2/116] vol=212.1 ų, spg=139, dims= 3.674 15.712: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']] ID 6-3: * 8 3 139 I4/mmm 9.04 4e 2a 2b , vol=212.1 ų 0.767, -3.539, 0.091, 0.065 ID 7-4: * 8 3 139 I4/mmm 9.04 4e 2a 2b , vol=212.1 ų 0.756, -3.560, 0.093, 0.031 ID 8-5: * 8 3 139 I4/mmm 9.04 4e 2a 2b , vol=212.1 ų 0.754, -3.560, 0.093, 0.090 ID 9-6: * 8 3 139 I4/mmm 9.04 4e 2a 2b , vol=212.1 ų 0.767, -3.539, 0.091, 0.062 ID 10-7: * 8 3 139 I4/mmm 9.04 4e 2a 2b , vol=212.1 ų 0.767, -3.539, 0.091, 0.062 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: 3m 02.2s 2) Structure inference: 1m 10.6s Total: 4m 12.8s Best solution: spg=139, Wr=3.3836, R2=0.9988, Chi2=0.0109, score=0.1426, E=-4.7361, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1426