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CuSi3Th2_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuSi3Th2
Crystal Systemhexagonal
Input SG187
Solved SG191
R20.9957
Chi20.0462
Rwp/Wr6.5084
Statusaccepted
Valid Structures43
Candidates177
Total Time11m 18.2s
Search Details
Phase 1 SGs71
Phase 2 Pairs109
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']] WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']] [Pair 2/109] vol=182.2 ų, spg=191, dims= 4.148 12.224: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']] WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']] [Pair 3/109] vol=182.1 ų, spg=191, dims= 7.184 4.075: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']] ID 1-1: * 6 2 191 P6/mmm 5.58 1a 3f 2d , vol=182.1 ų 0.741, -5.240, 0.001, 0.000 64.362, 0.578, 4.519, -25.8, 15.6s [best-energy-ok] Metrics: Wr=64.3622, R2=0.5777, Chi2=4.5192, score=-25.7821, accepted=False, E=-5.2401, dE=0.0000 Final refinement results: Wr=64.3622, R2=0.5777, Chi2=4.5192 Best structure saved to 0510/cifs/Match_CuSi3Th2_191.cif WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']] ID 2-1: * 6 2 191 P6/mmm 5.58 1b 3f 2d , vol=182.1 ų 0.894, -5.171, 0.005, 0.000 26.601, 0.928, 0.772, -9.4, 25.4s [best-energy-ok] Metrics: Wr=26.6006, R2=0.9279, Chi2=0.7719, score=-9.4028, accepted=False, E=-5.1709, dE=0.0691 Final refinement results: Wr=26.6006, R2=0.9279, Chi2=0.7719 Best structure saved to 0510/cifs/Match_CuSi3Th2_191.cif [Pair 4/109] vol=242.9 ų, spg=191, dims= 4.148 16.299: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['6l'], ['3g', '1b']] [Pair 5/109] vol=121.4 ų, spg=183, dims= 4.148 8.151: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['3c'], ['2b']] [Pair 6/109] vol=121.4 ų, spg=164, dims= 4.148 8.151: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['1b'], ['2d', '1a'], ['2d']] ID 3-1: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.678, -6.338, 0.028, 0.095 ID 4-2: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.664, -6.104, 0.034, 0.046 ID 5-3: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.665, -6.104, 0.033, 0.026 ID 6-5: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.679, -6.338, 0.028, 0.097 ID 7-6: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.668, -6.104, 0.033, 0.056 ID 8-8: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.683, -6.338, 0.027, 0.101 ID 9-9: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.681, -6.338, 0.027, 0.050 ID 10-12: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.664, -6.104, 0.033, 0.042 ID 11-13: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.681, -6.338, 0.027, 0.027 ID 12-14: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.668, -6.104, 0.033, 0.048 ID 13-15: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.669, -6.104, 0.033, 0.091 ID 14-16: * 6 4 164 P-3m1 8.37 1b 2d 1a 2d , vol=121.4 ų 0.680, -6.338, 0.027, 0.047 WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['1b'], ['3e'], ['2d']] ID 15-3: * 6 3 164 P-3m1 8.37 1b 3e 2d , vol=121.4 ų 0.661, -4.918, 0.249, 0.057 ID 16-4: * 6 3 164 P-3m1 8.37 1b 3e 2d , vol=121.4 ų 0.661, -4.918, 0.249, 0.057 ID 17-5: * 6 3 164 P-3m1 8.37 1b 3e 2d , vol=121.4 ų 0.660, -4.918, 0.250, 0.037 ID 18-8: * 6 3 164 P-3m1 8.37 1b 3e 2d , vol=121.4 ų 0.660, -4.918, 0.250, 0.037 [Pair 7/109] vol=182.1 ų, spg=183, dims= 7.184 4.075: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['3c'], ['2b']] ID 19-1: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.675, -0.777, 0.208, 0.000 ID 20-2: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.772, -5.231, 0.001, 0.212 ID 21-3: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.880, -5.180, 0.003, 0.229 38.393, 0.850, 1.608, -14.4, 31.2s ID 22-4: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.838, -0.807, 0.207, 0.000 27.286, 0.924, 0.812, -9.7, 22.8s ID 23-6: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.894, -5.171, 0.005, 0.000 26.601, 0.928, 0.772, -9.4, 25.3s ID 24-7: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.752, -5.237, 0.001, 0.132 ID 25-8: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.772, -5.231, 0.001, 0.212 ID 26-10: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.757, -5.235, 0.001, 0.161 ID 27-11: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.757, -5.235, 0.001, 0.161 ID 28-12: * 6 5 183 P6mm 5.58 1a 3c 2b , vol=182.1 ų 0.858, -5.192, 0.002, 0.303 38.186, 0.851, 1.591, -14.3, 27.9s [Pair 8/109] vol=182.1 ų, spg=164, dims= 7.184 4.075: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['1b'], ['2d', '1a'], ['2d']] ID 29-1: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.696, -2.231, 0.163, 0.000 ID 30-2: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.603, -2.260, 0.157, 0.220 ID 31-3: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.466, -2.298, 0.156, 0.085 ID 32-5: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.532, -2.270, 0.156, 0.193 ID 33-6: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.784, -2.214, 0.164, 0.000 53.112, 0.712, 3.077, -20.8, 12.1s ID 34-7: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.532, -2.270, 0.156, 0.207 ID 35-8: * 6 4 164 P-3m1 5.58 1b 2d 1a 2d , vol=182.1 ų 0.565, -2.270, 0.157, 0.484 WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['1b'], ['3e'], ['2d']] ID 36-1: * 6 3 164 P-3m1 5.58 1b 3e 2d , vol=182.1 ų 0.894, -5.171, 0.005, 0.000 26.601, 0.928, 0.772, -9.4, 25.2s ID 37-2: * 6 3 164 P-3m1 5.58 1b 3e 2d , vol=182.1 ų 0.675, -0.777, 0.208, 0.000 ID 38-3: * 6 3 164 P-3m1 5.58 1b 3e 2d , vol=182.1 ų 0.894, -5.171, 0.005, 0.085 31.091, 0.901, 1.055, -11.3, 38.7s ID 39-4: * 6 3 164 P-3m1 5.58 1b 3e 2d , vol=182.1 ų 0.894, -5.171, 0.005, 0.085 31.091, 0.901, 1.055, -11.3, 38.5s [Pair 9/109] vol=242.9 ų, spg=193, dims= 4.148 16.299: 2 WP choices. WP #1: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['6g'], ['4d']] WP #2: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['6g'], ['4d']] [Pair 10/109] vol=242.9 ų, spg=191, dims= 8.295 4.075: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['6l'], ['3g', '1b']] ID 40-3: * 12 3 191 P6/mmm 8.37 2c 6l 3g 1b , vol=242.9 ų 0.987, -6.584, 0.003, 0.268 6.524, 0.996, 0.046, -1.1, 2.7s [best-energy-ok] ID 41-4: * 12 3 191 P6/mmm 8.37 2c 6l 3g 1b , vol=242.9 ų 0.987, -6.584, 0.003, 0.268 6.524, 0.996, 0.046, -1.1, 2.6s ID 42-6: * 12 3 191 P6/mmm 8.37 2c 6l 3g 1b , vol=242.9 ų 0.987, -6.586, 0.002, 0.032 6.508, 0.996, 0.046, -1.1, 2.8s [best-energy-ok] ID 43-7: * 12 3 191 P6/mmm 8.37 2c 6l 3g 1b , vol=242.9 ų 0.987, -6.586, 0.002, 0.032 6.508, 0.996, 0.046, -1.1, 2.8s Metrics: Wr=6.5084, R2=0.9957, Chi2=0.0462, score=-1.1191, accepted=True, E=-6.5859, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.5084, R2=0.9957, Chi2=0.0462 Best structure saved to 0510/cifs/Match_CuSi3Th2_191.cif Accepted solution: spg=191, Wr=6.5084, R2=0.9957, Chi2=0.0462, score=-1.1191, E=-6.5859, dE=0.0000, Good fit found early: spg=191, R2=0.9957, Chi2=0.0462, dE_global=0.0000. Stopping search after pair 10/109 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 47.6s 2) Structure inference: 8m 30.6s Total: 11m 18.2s Best solution: spg=191, Wr=6.5084, R2=0.9957, Chi2=0.0462, score=-1.1191, E=-6.5859, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: -1.1191