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Pm3Tm_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPm3Tm
Crystal Systemhexagonal
Input SG194
Solved SG187
R20.9958
Chi20.0375
Rwp/Wr6.4056
Statusaccepted
Valid Structures30
Candidates251
Total Time7m 55.8s
Search Details
Phase 1 SGs71
Phase 2 Pairs196
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
181 1 149 1084.4 0.0111 217 30 9.735 7.298 23.510 182 1 164 943.4 0.0574 72 30 10.088 12.856 6.591 183 1 145 847.8 0.0166 280 23 10.104 16.722 3.501 184 1 82 1065.8 0.0721 112 14 10.187 9.993 10.672 185 2 140 1049.2 0.2033 72 12 11.424 12.447 6.772 186 1 121 1049.2 0.2033 60 16 11.925 12.447 6.772 187 1 164 813.4 0.1098 73 30 12.224 10.178 9.068 188 1 163 1121.1 0.0513 120 25 12.432 6.320 32.409 189 2 139 1049.2 0.2033 66 16 12.507 12.447 6.772 190 1 164 981.5 0.0483 162 28 13.932 6.850 24.152 191 1 149 813.4 0.1098 105 30 14.661 10.178 9.068 192 1 150 813.4 0.1098 107 30 14.800 10.178 9.068 193 1 82 1049.2 0.2033 120 16 16.865 12.447 6.772 194 1 194 1283.9 0.0706 138 30 17.693 6.926 30.907 195 1 149 1121.1 0.0513 272 25 18.717 6.320 32.409 196 1 143 813.4 0.1098 228 30 21.604 10.178 9.068 [Pair 1/196] vol=67.9 ų, spg=191, dims= 3.648 5.888: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] [Pair 2/196] vol=135.7 ų, spg=191, dims= 3.648 11.776: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']] ID 1-1: * 4 2 191 P6/mmm 7.39 2c 1b 1a , vol=135.7 ų 0.222, 1.135, 0.109, 0.000 WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']] ID 2-1: * 4 2 191 P6/mmm 7.39 3f 1a , vol=135.7 ų 0.135, 3.649, 0.221, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']] ID 3-1: * 4 2 191 P6/mmm 7.39 3g 1a , vol=135.7 ų 0.183, 1.376, 0.132, 0.000 [Pair 3/196] vol=67.9 ų, spg=164, dims= 3.648 5.888: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']] [Pair 4/196] vol=67.9 ų, spg=187, dims= 3.648 5.888: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h', '1e'], ['1b']] WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['2h', '1f'], ['1e']] [Pair 5/196] vol=135.7 ų, spg=164, dims= 3.648 11.776: 1 WP choices. WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']] ID 4-2: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.226, 1.084, 0.192, 0.000 ID 5-3: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.930, -4.634, 0.001, 0.296 26.148, 0.931, 0.626, -9.2, 18.0s [best-energy-ok] ID 6-4: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.930, -4.634, 0.001, 0.296 26.148, 0.931, 0.626, -9.2, 9.8s [best-energy-ok] ID 7-5: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.929, -4.637, 0.002, 0.222 24.629, 0.938, 0.555, -8.6, 9.9s [best-energy-ok] ID 8-8: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.929, -4.637, 0.002, 0.222 24.629, 0.938, 0.555, -8.6, 10.0s ID 9-9: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.924, -4.639, 0.002, 0.183 25.326, 0.935, 0.587, -8.8, 3.0s ID 10-10: * 4 3 164 P-3m1 7.39 2d 1a 1b , vol=135.7 ų 0.924, -4.639, 0.002, 0.183 25.326, 0.935, 0.587, -8.8, 3.0s Metrics: Wr=24.6293, R2=0.9384, Chi2=0.5551, score=-8.5551, accepted=False, E=-4.6374, dE=0.0013 Final refinement results: Wr=24.6293, R2=0.9384, Chi2=0.5551 Best structure saved to 0510/cifs/Match_Pm3Tm_164.cif [Pair 6/196] vol=203.6 ų, spg=193, dims= 6.319 5.888: 1 WP choices. WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']] ID 11-1: * 8 3 193 P63/mcm 9.85 6g 2b , vol=203.6 ų 0.663, -4.188, 0.093, 0.000 ID 12-3: * 8 3 193 P63/mcm 9.85 6g 2b , vol=203.6 ų 0.699, -4.171, 0.098, 0.223 ID 13-6: * 8 3 193 P63/mcm 9.85 6g 2b , vol=203.6 ų 0.699, -4.171, 0.098, 0.223 [Pair 7/196] vol=203.6 ų, spg=182, dims= 6.319 5.888: 1 WP choices. WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']] ID 14-1: * 8 3 182 P6322 9.85 6g 2d , vol=203.6 ų 0.312, -0.659, 0.253, 0.000 ID 15-3: * 8 3 182 P6322 9.85 6g 2d , vol=203.6 ų 0.769, -3.293, 0.125, 0.007 ID 16-4: * 8 3 182 P6322 9.85 6g 2d , vol=203.6 ų 0.765, -3.293, 0.125, 0.058 ID 17-5: * 8 3 182 P6322 9.85 6g 2d , vol=203.6 ų 0.765, -3.293, 0.125, 0.058 ID 18-6: * 8 3 182 P6322 9.85 6g 2d , vol=203.6 ų 0.769, -3.293, 0.125, 0.007 [Pair 8/196] vol=135.7 ų, spg=187, dims= 3.648 11.776: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h', '1e'], ['1b']] ID 19-3: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.894, -4.638, 0.002, 0.281 19.765, 0.960, 0.357, -6.5, 2.8s [best-energy-ok] ID 20-4: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.894, -4.638, 0.002, 0.281 19.765, 0.960, 0.357, -6.5, 2.9s ID 21-5: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.898, -4.642, 0.002, 0.174 42.651, 0.815, 1.665, -16.2, 2.6s ID 22-8: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.898, -4.642, 0.002, 0.174 42.651, 0.815, 1.665, -16.2, 2.5s ID 23-9: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.903, -4.644, 0.002, 0.135 47.727, 0.769, 2.084, -18.4, 2.6s ID 24-10: * 4 3 187 P-6m2 7.39 2h 1e 1b , vol=135.7 ų 0.903, -4.644, 0.002, 0.135 47.727, 0.769, 2.084, -18.4, 2.4s Metrics: Wr=19.7652, R2=0.9603, Chi2=0.3575, score=-6.5370, accepted=False, E=-4.6378, dE=0.0058 Final refinement results: Wr=19.7652, R2=0.9603, Chi2=0.3575 Best structure saved to 0510/cifs/Match_Pm3Tm_187.cif WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['2h', '1f'], ['1e']] ID 25-3: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.988, -4.634, 0.002, 0.275 6.876, 0.995, 0.043, -1.3, 2.4s [best-energy-ok] ID 26-4: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.988, -4.634, 0.002, 0.275 6.876, 0.995, 0.043, -1.3, 2.5s ID 27-5: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.988, -4.639, 0.002, 0.155 6.536, 0.996, 0.039, -1.1, 2.9s [best-energy-ok] ID 28-8: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.988, -4.639, 0.002, 0.155 6.536, 0.996, 0.039, -1.1, 2.9s ID 29-9: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.987, -4.637, 0.002, 0.220 6.406, 0.996, 0.038, -1.1, 3.1s [best-energy-ok] ID 30-10: * 4 3 187 P-6m2 7.39 2h 1f 1e , vol=135.7 ų 0.987, -4.637, 0.002, 0.220 6.406, 0.996, 0.038, -1.1, 3.0s Metrics: Wr=6.4056, R2=0.9958, Chi2=0.0375, score=-1.0760, accepted=True, E=-4.6370, dE=0.0066 Early stop: excellent solution found. Final refinement results: Wr=6.4056, R2=0.9958, Chi2=0.0375 Best structure saved to 0510/cifs/Match_Pm3Tm_187.cif Accepted solution: spg=187, Wr=6.4056, R2=0.9958, Chi2=0.0375, score=-1.0760, E=-4.6370, dE=0.0066, Good fit found early: spg=187, R2=0.9958, Chi2=0.0375, dE_global=0.0066. Stopping search after pair 8/196 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 37.5s 2) Structure inference: 4m 18.4s Total: 7m 55.8s Best solution: spg=187, Wr=6.4056, R2=0.9958, Chi2=0.0375, score=-1.0760, E=-4.6370, dE=0.0066, Return best result in spg=187. Best inferred-SG score observed: -1.0760