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MgO_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgO
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.993
Chi20.0843
Rwp/Wr5.7437
Statusaccepted
Valid Structures10
Candidates381
Total Time5m 04.4s
Search Details
Phase 1 SGs71
Phase 2 Pairs174
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
128 2 186 373.4 0.0181 120 30 6.308 9.331 4.952 129 3 88 315.6 0.1063 80 13 6.454 6.105 8.469 130 3 186 285.3 0.0841 80 19 6.680 10.580 2.943 131 1 192 399.8 0.1948 24 24 6.776 6.336 11.499 132 3 139 315.6 0.1063 92 13 6.921 6.105 8.469 133 2 190 285.3 0.0841 88 19 7.006 10.580 2.943 134 2 159 373.4 0.0181 156 30 7.192 9.331 4.952 135 2 194 341.3 0.1043 50 29 7.709 8.479 5.482 136 4 160 414.7 0.0306 312 11 8.220 8.439 6.724 137 1 192 308.9 0.4207 24 25 8.264 6.576 8.249 138 2 159 285.3 0.0841 144 19 8.963 10.580 2.943 139 2 141 593.7 0.1730 68 11 9.182 7.644 10.161 140 2 176 625.6 0.0086 348 24 9.255 14.669 3.357 141 2 141 725.0 0.1279 80 10 9.337 6.978 14.891 142 2 186 415.8 0.0284 180 30 9.757 8.463 6.704 143 2 159 316.7 0.0519 228 19 9.793 4.886 15.319 144 1 186 501.5 0.0302 160 27 9.837 7.338 10.755 145 1 186 536.4 0.1341 48 26 9.936 13.102 3.608 146 2 190 341.3 0.1043 84 29 9.991 8.479 5.482 147 3 139 396.0 0.0958 218 10 10.150 4.318 21.242 148 2 176 415.8 0.0284 216 30 10.689 8.463 6.704 149 2 141 679.9 0.1721 60 16 10.962 11.963 4.751 150 2 176 501.5 0.0302 208 27 11.216 7.338 10.755 151 2 190 399.8 0.1133 92 28 11.503 6.336 11.499 152 2 176 618.9 0.0282 216 25 11.896 5.443 24.124 153 2 141 686.5 0.1749 80 16 12.801 6.998 14.019 154 2 186 341.3 0.1043 150 29 13.352 8.479 5.482 155 2 159 341.3 0.1043 156 29 13.616 8.479 5.482 156 2 176 598.9 0.0241 392 24 14.532 16.162 2.647 157 2 176 792.4 0.0160 396 26 14.807 16.155 3.506 158 2 194 399.8 0.1948 110 26 15.075 6.336 11.499 159 2 176 768.7 0.0384 240 24 15.509 5.393 30.515 160 2 190 308.9 0.4207 80 29 16.208 6.576 8.249 161 2 194 308.9 0.4207 80 29 16.208 6.576 8.249 162 2 176 654.6 0.0951 216 18 17.021 4.997 30.274 163 2 159 399.8 0.1133 204 28 17.129 6.336 11.499 164 2 176 399.8 0.1948 188 26 19.707 6.336 11.499 165 2 176 802.1 0.0653 228 28 20.571 7.644 15.851 166 2 159 308.9 0.4207 168 29 23.487 6.576 8.249 167 2 176 416.9 0.2411 200 29 23.825 7.565 8.412 168 2 176 750.3 0.0639 348 30 25.196 14.857 3.925 169 2 176 536.4 0.1341 324 26 25.813 13.102 3.608 170 2 176 758.0 0.0785 440 21 26.045 18.326 2.606 171 2 186 416.9 0.2411 240 29 26.099 7.565 8.412 172 2 186 399.8 0.1948 330 26 26.110 6.336 11.499 173 2 176 622.2 0.1726 372 24 31.706 15.129 3.139 174 3 186 308.9 0.4207 320 29 32.415 6.576 8.249 [Pair 1/174] vol=45.5 ų, spg=194, dims= 3.525 4.231: 5 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2b'], ['2d']] ID 1-1: * 4 2 194 P63/mmc 2.94 2b 2d , vol=45.5 ų 0.847, -4.372, 0.088, 0.000 18.854, 0.924, 0.909, -6.3, 9.2s [best-energy-ok] Metrics: Wr=18.8537, R2=0.9243, Chi2=0.9086, score=-6.3367, accepted=False, E=-4.3723, dE=0.0000 Final refinement results: Wr=18.8537, R2=0.9243, Chi2=0.9086 Best structure saved to 0510/cifs/Match_MgO_194.cif WP #2: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2b']] ID 2-1: * 4 2 194 P63/mmc 2.94 2d 2b , vol=45.5 ų 0.550, -4.487, 0.054, 0.000 WP #3: spg=194, count=14, dof=0, n_wps=2, wyckoff=[['2d'], ['2c']] ID 3-1: * 4 2 194 P63/mmc 2.94 2d 2c , vol=45.5 ų 0.859, -5.951, 0.001, 0.000 5.744, 0.993, 0.084, -0.8, 1.5s [best-energy-ok] Metrics: Wr=5.7437, R2=0.9930, Chi2=0.0843, score=-0.8249, accepted=True, E=-5.9508, dE=0.0000 Final refinement results: Wr=5.7437, R2=0.9930, Chi2=0.0843 Best structure saved to 0510/cifs/Match_MgO_194.cif Accepted solution: spg=194, Wr=5.7437, R2=0.9930, Chi2=0.0843, score=-0.8249, E=-5.9508, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 3 structures have been explored WP #4: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 4-1: * 4 2 194 P63/mmc 2.94 2a 2d , vol=45.5 ų 0.724, -4.652, 0.021, 0.000 Accepted solution: spg=194, Wr=5.7437, R2=0.9930, Chi2=0.0843, score=-0.8249, E=-5.9508, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 4 structures have been explored WP #5: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 5-1: * 4 2 194 P63/mmc 2.94 2d 2a , vol=45.5 ų 0.519, -4.688, 0.045, 0.000 Accepted solution: spg=194, Wr=5.7437, R2=0.9930, Chi2=0.0843, score=-0.8249, E=-5.9508, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 5 structures have been explored [Pair 2/174] vol=91.1 ų, spg=191, dims= 3.525 8.463: 2 WP choices. WP #1: spg=191, count=6, dof=0, n_wps=3, wyckoff=[['3f'], ['2d', '1a']] WP #2: spg=191, count=6, dof=0, n_wps=3, wyckoff=[['2d', '1a'], ['3f']] [Pair 3/174] vol=45.5 ų, spg=191, dims= 3.525 4.231: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2e'], ['2c']] ID 6-3: * 4 3 191 P6/mmm 2.94 2e 2c , vol=45.5 ų 0.677, -3.330, 0.076, 0.013 ID 7-4: * 4 3 191 P6/mmm 2.94 2e 2c , vol=45.5 ų 0.677, -3.330, 0.076, 0.013 WP #2: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2c'], ['2e']] ID 8-3: * 4 3 191 P6/mmm 2.94 2c 2e , vol=45.5 ų 0.465, -2.533, 0.173, 0.100 ID 9-4: * 4 3 191 P6/mmm 2.94 2c 2e , vol=45.5 ų 0.465, -2.533, 0.173, 0.100 [Pair 4/174] vol=45.5 ų, spg=187, dims= 3.525 4.231: 4 WP choices. WP #1: spg=187, count=1, dof=2, n_wps=2, wyckoff=[['2i'], ['2g']] ID 10-3: * 4 4 187 P-6m2 2.94 2i 2g , vol=45.5 ų 0.840, -3.520, 0.098, 0.000 10.077, 0.978, 0.260, -2.6, 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: 4m 04.1s 2) Structure inference: 1m 00.3s Total: 5m 04.4s Best solution: spg=194, Wr=5.7437, R2=0.9930, Chi2=0.0843, score=-0.8249, E=-5.9508, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -0.8249