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IPm_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIPm
Crystal Systemhexagonal
Input SG187
Solved SG194
R20.996
Chi20.0385
Rwp/Wr6.2774
Statusaccepted
Valid Structures10
Candidates367
Total Time4m 19.1s
Search Details
Phase 1 SGs71
Phase 2 Pairs173
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
126 2 141 1450.0 0.0219 88 17 7.451 19.062 3.991 127 1 186 1405.4 0.0137 80 29 7.481 16.565 5.914 128 1 192 851.4 0.0484 60 26 7.928 15.909 3.884 129 2 186 1082.6 0.0261 90 23 8.060 19.015 3.457 130 2 139 1127.5 0.0758 54 16 8.216 11.644 8.316 131 1 157 588.1 0.0484 92 27 8.305 9.549 7.447 132 2 189 507.5 0.0671 96 23 8.315 5.519 19.241 133 2 190 871.6 0.0197 116 30 8.335 9.510 11.128 134 2 159 960.5 0.0083 228 30 8.670 11.721 8.073 135 2 189 477.3 0.0695 124 20 8.697 4.510 27.092 136 4 140 1320.2 0.0295 156 11 8.700 13.534 7.207 137 2 190 812.6 0.0236 124 29 8.798 13.534 5.122 138 2 194 871.6 0.0263 110 28 8.812 9.510 11.128 139 1 139 839.4 0.0390 162 14 8.844 5.501 27.733 140 2 186 960.5 0.0083 240 30 8.895 11.721 8.073 141 1 164 507.5 0.0671 114 23 9.061 5.519 19.241 142 6 194 474.1 0.0605 104 30 9.125 7.786 9.030 143 2 186 851.4 0.0484 72 29 9.155 15.909 3.884 144 1 156 588.1 0.0484 112 27 9.163 9.549 7.447 145 2 139 1095.2 0.1075 56 15 9.200 10.700 9.566 146 2 190 949.7 0.0210 160 23 9.233 19.535 2.873 147 1 147 757.4 0.0342 108 30 9.357 6.373 21.536 148 1 164 477.3 0.0695 162 20 9.940 4.510 27.092 149 2 190 757.4 0.0342 132 30 10.345 6.373 21.536 150 2 139 1254.2 0.0894 64 17 10.371 10.665 11.026 151 2 159 949.7 0.0210 252 23 11.587 19.535 2.873 152 2 159 812.6 0.0236 216 29 11.612 13.534 5.122 153 4 140 1127.5 0.0855 132 12 11.789 11.644 8.316 154 2 159 871.6 0.0197 240 30 11.989 9.510 11.128 155 6 194 507.5 0.0671 200 23 12.002 5.519 19.241 156 3 88 1127.5 0.0758 120 16 12.248 11.644 8.316 157 2 190 851.4 0.0484 132 29 12.396 15.909 3.884 158 1 157 757.4 0.0342 192 30 12.477 6.373 21.536 159 6 194 477.3 0.0722 278 18 12.576 4.510 27.092 160 4 140 1254.2 0.0920 120 14 13.109 10.665 11.026 161 3 88 1254.2 0.0896 124 14 13.187 10.665 11.026 162 2 186 871.6 0.0263 264 28 13.652 9.510 11.128 163 5 186 588.1 0.0484 274 27 14.332 9.549 7.447 164 5 186 474.1 0.0605 298 30 15.446 7.786 9.030 165 2 159 851.4 0.0484 216 29 15.857 15.909 3.884 166 2 159 757.4 0.0342 324 30 16.207 6.373 21.536 167 2 176 1472.4 0.0117 564 24 17.412 23.766 3.010 168 2 156 507.5 0.0671 532 23 19.574 5.519 19.241 169 5 186 507.5 0.0671 590 23 20.614 5.519 19.241 170 2 156 477.3 0.0695 756 20 21.473 4.510 27.092 171 5 186 477.3 0.0722 826 18 21.678 4.510 27.092 172 2 186 1103.5 0.0171 1050 21 22.474 5.978 35.655 173 2 176 1445.8 0.0211 492 30 22.726 20.674 3.906 [Pair 1/173] vol=62.8 ų, spg=191, dims= 3.906 4.755: 1 WP choices. WP #1: spg=191, count=3, dof=0, n_wps=2, wyckoff=[['1b'], ['1a']] ID 1-1: * 2 2 191 P6/mmm 7.19 1b 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 [Pair 2/173] vol=62.8 ų, spg=187, dims= 3.906 4.755: 2 WP choices. WP #1: spg=187, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1c']] WP #2: spg=187, count=7, dof=0, n_wps=2, wyckoff=[['1e'], ['1d']] ID 2-1: * 2 2 187 P-6m2 7.19 1e 1d , vol=62.8 ų 0.982, -4.078, 0.003, 0.000 6.277, 0.996, 0.039, -1.0, 8.2s [best-energy-ok] Metrics: Wr=6.2774, R2=0.9960, Chi2=0.0385, score=-1.0247, accepted=True, E=-4.0776, dE=0.0000 Final refinement results: Wr=6.2774, R2=0.9960, Chi2=0.0385 Best structure saved to 0510/cifs/Match_IPm_187.cif Accepted solution: spg=187, Wr=6.2774, R2=0.9960, Chi2=0.0385, score=-1.0247, E=-4.0776, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 2 structures have been explored [Pair 3/173] vol=125.6 ų, spg=194, dims= 3.906 9.510: 5 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2b'], ['2d']] WP #2: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2b']] WP #3: spg=194, count=14, dof=0, n_wps=2, wyckoff=[['2d'], ['2c']] WP #4: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 3-1: * 4 2 194 P63/mmc 7.19 2a 2d , vol=125.6 ų 0.852, -4.092, 0.005, 0.000 50.577, 0.739, 2.502, -19.6, 9.5s [best-energy-ok] Metrics: Wr=50.5766, R2=0.7388, Chi2=2.5018, score=-19.6227, accepted=False, E=-4.0919, dE=0.0000 Final refinement results: Wr=50.5766, R2=0.7388, Chi2=2.5018 Best structure saved to 0510/cifs/Match_IPm_194.cif WP #5: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 4-1: * 4 2 194 P63/mmc 7.19 2d 2a , vol=125.6 ų 0.922, -4.062, 0.001, 0.000 25.162, 0.935, 0.619, -8.8, 4.6s [best-energy-ok] Metrics: Wr=25.1619, R2=0.9354, Chi2=0.6192, score=-8.7855, accepted=False, E=-4.0615, dE=0.0304 Final refinement results: Wr=25.1619, R2=0.9354, Chi2=0.6192 Best structure saved to 0510/cifs/Match_IPm_194.cif [Pair 4/173] vol=62.8 ų, spg=183, dims= 3.906 4.755: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['1a'], ['1a']] ID 5-1: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 ID 6-2: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 ID 7-3: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 ID 8-5: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 ID 9-6: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 ID 10-7: * 2 4 183 P6mm 7.19 1a 1a , vol=62.8 ų 0.438, -2.248, 0.200, 0.000 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 05.7s 2) Structure inference: 1m 13.4s Total: 4m 19.1s Best solution: spg=187, Wr=6.2774, R2=0.9960, Chi2=0.0385, score=-1.0247, E=-4.0776, dE=0.0143, Return best result in spg=187. Best inferred-SG score observed: -1.0247