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Li2NNi_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi2NNi
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9958
Chi20.0371
Rwp/Wr5.8409
Statusaccepted
Valid Structures10
Candidates362
Total Time4m 17.1s
Search Details
Phase 1 SGs83
Phase 2 Pairs159
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
110 2 182 416.7 0.0299 74 30 3.742 7.660 8.200 111 2 167 998.6 0.0233 79 14 3.770 8.537 15.822 112 2 164 443.6 0.0116 208 25 4.065 6.994 10.473 113 1 166 998.6 0.0233 92 14 4.069 8.537 15.822 114 2 167 892.3 0.0284 109 12 4.213 13.265 5.855 115 1 166 1162.6 0.0309 76 14 4.464 13.951 6.897 116 1 161 892.3 0.0284 124 12 4.493 13.265 5.855 117 1 148 892.3 0.0284 124 12 4.493 13.265 5.855 118 2 107 917.0 0.0061 336 15 4.506 15.595 3.771 119 1 161 998.6 0.0233 124 14 4.723 8.537 15.822 120 1 148 998.6 0.0233 124 14 4.723 8.537 15.822 121 2 185 416.7 0.0299 122 30 4.805 7.660 8.200 122 2 167 1162.6 0.0309 110 14 5.370 13.951 6.897 123 1 144 416.7 0.0299 176 30 5.772 7.660 8.200 124 1 161 1162.6 0.0309 128 14 5.793 13.951 6.897 125 1 148 1162.6 0.0309 128 14 5.793 13.951 6.897 126 1 166 1171.5 0.0569 84 13 5.812 18.520 3.944 127 1 166 1221.5 0.0997 88 8 6.093 19.901 3.561 128 2 107 916.9 0.0163 322 15 6.521 13.951 4.711 129 1 144 325.1 0.0732 168 28 6.889 8.083 5.745 130 3 88 916.9 0.0163 360 15 6.895 13.951 4.711 131 2 167 1171.5 0.0569 147 13 7.688 18.520 3.944 132 4 164 416.7 0.0299 324 30 7.831 7.660 8.200 133 1 161 1171.5 0.0569 156 13 7.920 18.520 3.944 134 1 148 1171.5 0.0569 156 13 7.920 18.520 3.944 135 2 167 1221.5 0.0997 155 8 8.086 19.901 3.561 136 1 161 1221.5 0.0997 164 8 8.318 19.901 3.561 137 1 148 1221.5 0.0997 164 8 8.318 19.901 3.561 138 4 164 325.1 0.0732 246 28 8.336 8.083 5.745 139 2 107 1322.6 0.0171 388 15 8.775 13.267 7.514 140 2 107 1112.8 0.0249 362 15 9.036 14.797 5.082 141 3 88 872.1 0.0332 348 16 9.059 6.975 17.927 142 2 88 1451.3 0.0387 280 13 10.121 8.735 19.021 143 3 88 984.6 0.0473 360 13 10.246 7.660 16.782 144 2 107 872.1 0.0332 482 16 10.662 6.975 17.927 145 2 107 1253.6 0.0388 366 17 12.208 13.951 6.441 146 3 88 901.1 0.0839 384 13 12.725 14.797 4.115 147 2 107 984.6 0.0470 478 16 12.973 7.660 16.782 148 2 107 901.1 0.0830 340 16 13.138 14.797 4.115 149 2 88 1253.6 0.0937 256 14 13.260 13.951 6.441 150 2 88 1322.6 0.1252 264 11 13.891 13.267 7.514 151 2 107 1230.0 0.0662 362 15 14.034 14.833 5.590 152 2 88 1363.4 0.0662 320 16 14.326 7.241 26.004 153 2 88 1370.9 0.1079 264 13 14.396 13.951 7.044 154 2 107 1370.9 0.0617 388 15 14.916 13.951 7.044 155 2 107 1451.3 0.0373 562 17 16.021 8.735 19.021 156 2 107 800.8 0.1774 412 14 17.354 7.576 13.951 157 3 88 1089.8 0.1534 360 16 19.007 11.588 8.116 158 2 107 1089.8 0.1534 374 16 19.373 11.588 8.116 159 2 107 1363.4 0.0662 698 16 21.158 7.241 26.004 [Pair 1/159] vol=44.3 ų, spg=164, dims= 3.830 3.487: 1 WP choices. WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']] ID 1-1: * 4 3 164 P-3m1 3.25 2d 1b 1a , vol=44.3 ų 0.871, -4.832, 0.010, 0.155 5.920, 0.996, 0.038, -0.9, 8.6s [best-energy-ok] ID 2-2: * 4 3 164 P-3m1 3.25 2d 1b 1a , vol=44.3 ų 0.860, -4.218, 0.025, 0.000 12.334, 0.981, 0.165, -3.5, 3.6s ID 3-3: * 4 3 164 P-3m1 3.25 2d 1b 1a , vol=44.3 ų 0.871, -4.832, 0.010, 0.155 5.920, 0.996, 0.038, -0.9, 2.4s Metrics: Wr=5.9199, R2=0.9957, Chi2=0.0381, score=-0.8820, accepted=True, E=-4.8319, dE=0.0000 Final refinement results: Wr=5.9199, R2=0.9957, Chi2=0.0381 Best structure saved to 0510/cifs/Match_Li2NNi_164.cif Accepted solution: spg=164, Wr=5.9199, R2=0.9957, Chi2=0.0381, score=-0.8820, E=-4.8319, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 3 structures have been explored [Pair 2/159] vol=44.3 ų, spg=191, dims= 3.830 3.487: 3 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']] ID 4-1: * 4 2 191 P6/mmm 3.25 2d 1b 1a , vol=44.3 ų 0.873, -4.800, 0.000, 0.000 5.841, 0.996, 0.037, -0.9, 1.9s [best-energy-ok] Metrics: Wr=5.8409, R2=0.9958, Chi2=0.0371, score=-0.8500, accepted=True, E=-4.8005, dE=0.0315 Final refinement results: Wr=5.8409, R2=0.9958, Chi2=0.0371 Best structure saved to 0510/cifs/Match_Li2NNi_191.cif Accepted solution: spg=191, Wr=5.8409, R2=0.9958, Chi2=0.0371, score=-0.8500, E=-4.8005, dE=0.0315, Good fit found for spg=191, but skipping early stop because only 4 structures have been explored WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']] ID 5-1: * 4 2 191 P6/mmm 3.25 2d 1a 1b , vol=44.3 ų 0.860, -4.218, 0.025, 0.000 12.334, 0.981, 0.165, -3.5, 3.8s Accepted solution: spg=191, Wr=5.8409, R2=0.9958, Chi2=0.0371, score=-0.8500, E=-4.8005, dE=0.0315, Good fit found for spg=191, but skipping early stop because only 5 structures have been explored [Pair 3/159] vol=44.3 ų, spg=187, dims= 3.830 3.487: 5 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h'], ['1b'], ['1a']] ID 6-1: * 4 3 187 P-6m2 3.25 2h 1b 1a , vol=44.3 ų 0.867, -4.157, 0.026, 0.091 6.277, 0.995, 0.043, -1.0, 1.5s ID 7-3: * 4 3 187 P-6m2 3.25 2h 1b 1a , vol=44.3 ų 0.867, -4.157, 0.026, 0.091 6.277, 0.995, 0.043, -1.0, 1.8s WP #2: spg=187, count=2, dof=1, n_wps=3, wyckoff=[['2h'], ['1b'], ['1e']] ID 8-1: * 4 3 187 P-6m2 3.25 2h 1b 1e , vol=44.3 ų 0.794, -3.140, 0.049, 0.012 54.254, 0.640, 3.197, -21.4, 2.5s ID 9-3: * 4 3 187 P-6m2 3.25 2h 1b 1e , vol=44.3 ų 0.794, -3.140, 0.049, 0.012 54.254, 0.640, 3.197, -21.4, 2.1s WP #3: spg=187, count=5, dof=1, n_wps=3, wyckoff=[['2i'], ['1b'], ['1e']] WP #4: spg=187, count=5, dof=1, n_wps=3, wyckoff=[['2i'], ['1e'], ['1b']] WP #5: spg=187, count=1, dof=0, n_wps=4, wyckoff=[['1d', '1a'], ['1b'], ['1c']] ID 10-1: * 4 2 187 P-6m2 3.25 1d 1a 1b 1c , vol=44.3 ų 0.866, -2.881, 0.107, 0.000 13.871, 0.976, 0.209, -4.1, 1.6s 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: 2m 55.8s 2) Structure inference: 1m 21.4s Total: 4m 17.1s Best solution: spg=191, Wr=5.8409, R2=0.9958, Chi2=0.0371, score=-0.8500, E=-4.8005, dE=0.0315, Return best result in spg=191. Best inferred-SG score observed: -0.8500