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Pt2Sn2Zn3_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPt2Sn2Zn3
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9959
Chi20.0737
Rwp/Wr6.2843
Statusaccepted
Valid Structures54
Candidates804
Total Time1h 21m 50.8s
Search Details
Phase 1 SGs136
Phase 2 Pairs284
Refined Structures54
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
283 3 57 1291.0 0.0378 1082 11 4.321 31.184 5.408 7.655 284 3 57 1291.0 0.0378 1110 11 4.376 31.184 7.655 5.408 [Pair 1/284] vol=263.6 ų, spg=51, dims= 31.184 3.827 2.209: 1 WP choices. WP #1: spg=51, count=1, dof=5, n_wps=6, wyckoff=[['2e', '2d'], ['2e', '2b'], ['4i', '2f']] [Pair 2/284] vol=263.6 ų, spg=51, dims= 31.184 2.209 3.827: 1 WP choices. WP #1: spg=51, count=1, dof=5, n_wps=6, wyckoff=[['2e', '2d'], ['2e', '2b'], ['4i', '2f']] [Pair 3/284] vol=131.8 ų, spg=25, dims= 3.827 15.592 2.209: 2 WP choices. WP #1: spg=25, count=1, dof=7, n_wps=6, wyckoff=[['1b', '1a'], ['1d', '1c'], ['2h', '1a']] WP #2: spg=25, count=1, dof=7, n_wps=6, wyckoff=[['1d', '1c'], ['1b', '1a'], ['2h', '1a']] [Pair 4/284] vol=131.8 ų, spg=25, dims= 2.209 15.592 3.827: 2 WP choices. WP #1: spg=25, count=1, dof=7, n_wps=6, wyckoff=[['1b', '1a'], ['1d', '1c'], ['2h', '1a']] WP #2: spg=25, count=1, dof=7, n_wps=6, wyckoff=[['1d', '1c'], ['1b', '1a'], ['2h', '1a']] [Pair 5/284] vol=263.5 ų, spg=194, dims= 4.418 15.589: 4 WP choices. WP #1: spg=194, count=1, dof=2, n_wps=5, wyckoff=[['4e'], ['2c', '2a'], ['4f', '2d']] ID 1-3: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.941, -3.481, 0.052, 0.016 40.172, 0.834, 3.013, -15.4, 39.4s [best-energy-ok] ID 2-5: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.037, 0.107 52.867, 0.713, 5.219, -21.1, 19.8s ID 3-6: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.047 52.937, 0.712, 5.233, -21.2, 15.2s ID 4-7: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.906, -3.158, 0.087, 0.055 50.767, 0.735, 4.812, -20.2, 5.6s ID 5-8: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.037 52.941, 0.712, 5.233, -21.2, 15.3s ID 6-9: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.941, -3.481, 0.052, 0.065 42.771, 0.812, 3.416, -16.6, 29.7s ID 7-11: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.075 52.844, 0.713, 5.214, -21.1, 16.6s ID 8-12: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.941, -3.481, 0.053, 0.089 40.533, 0.831, 3.068, -15.6, 41.3s ID 9-14: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.038 52.855, 0.713, 5.216, -21.1, 19.7s ID 10-21: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.941, -3.481, 0.051, 0.090 42.783, 0.812, 3.418, -16.6, 33.8s ID 11-23: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.072 52.849, 0.713, 5.215, -21.1, 16.6s ID 12-24: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.033 52.854, 0.713, 5.216, -21.1, 19.8s ID 13-27: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.940, -3.481, 0.053, 0.093 46.820, 0.775, 4.093, -18.4, 20.9s ID 14-29: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.929, -3.523, 0.038, 0.040 52.937, 0.712, 5.232, -21.2, 15.3s ID 15-30: * 14 4 194 P63/mmc 10.38 4e 2c 2a 4f 2d , vol=263.5 ų 0.941, -3.481, 0.052, 0.016 40.172, 0.834, 3.013, -15.4, 34.3s Metrics: Wr=40.1722, R2=0.8343, Chi2=3.0133, score=-15.4201, accepted=False, E=-3.4808, dE=0.0424 Final refinement results: Wr=40.1722, R2=0.8343, Chi2=3.0133 Best structure saved to 0510/cifs/Match_Pt2Sn2Zn3_194.cif WP #2: spg=194, count=1, dof=2, n_wps=5, wyckoff=[['2c', '2a'], ['4e'], ['4f', '2d']] ID 16-3: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.965, -3.682, 0.046, 0.094 18.621, 0.964, 0.647, -6.1, 3.6s [best-energy-ok] ID 17-5: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.939, -3.667, 0.054, 0.193 18.741, 0.964, 0.656, -6.2, 10.7s ID 18-6: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.938, -3.668, 0.055, 0.110 18.602, 0.964, 0.646, -6.1, 10.7s [best-energy-ok] ID 19-7: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.930, -3.673, 0.061, 0.069 18.627, 0.964, 0.648, -6.1, 10.6s ID 20-9: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.976, -3.671, 0.040, 0.476 27.038, 0.925, 1.365, -9.7, 3.0s ID 21-12: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.965, -3.682, 0.046, 0.092 18.788, 0.964, 0.659, -6.2, 3.6s ID 22-14: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.941, -3.666, 0.053, 0.157 20.132, 0.958, 0.757, -6.8, 11.8s ID 23-21: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.974, -3.676, 0.041, 0.215 18.627, 0.964, 0.648, -6.1, 3.3s ID 24-22: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.976, -3.672, 0.040, 0.380 27.038, 0.925, 1.365, -9.7, 2.9s ID 25-23: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.935, -3.669, 0.057, 0.067 18.224, 0.966, 0.620, -6.0, 11.3s [best-energy-ok] ID 26-24: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.938, -3.668, 0.055, 0.115 18.737, 0.964, 0.656, -6.2, 10.7s ID 27-27: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.979, -3.664, 0.037, 0.357 18.491, 0.965, 0.638, -6.1, 2.6s ID 28-29: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.947, -3.658, 0.049, 0.361 41.493, 0.823, 3.215, -16.0, 14.1s ID 29-30: * 14 4 194 P63/mmc 10.38 2c 2a 4e 4f 2d , vol=263.5 ų 0.965, -3.682, 0.046, 0.094 18.621, 0.964, 0.647, -6.1, 3.6s Metrics: Wr=18.2243, R2=0.9659, Chi2=0.6201, score=-5.9649, accepted=False, E=-3.6694, dE=0.0122 Final refinement results: Wr=18.2243, R2=0.9659, Chi2=0.6201 Best structure saved to 0510/cifs/Match_Pt2Sn2Zn3_194.cif WP #3: spg=194, count=1, dof=2, n_wps=5, wyckoff=[['4f'], ['2c', '2a'], ['4e', '2d']] ID 30-1: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.809, -3.302, 0.023, 0.131 54.055, 0.700, 5.456, -21.7, 12.3s ID 31-5: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.805, -3.304, 0.023, 0.029 55.228, 0.687, 5.695, -22.2, 14.0s ID 32-8: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.923, -3.374, 0.023, 0.087 16.970, 0.970, 0.538, -5.4, 19.4s ID 33-9: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.807, -3.304, 0.025, 0.085 55.412, 0.685, 5.733, -22.3, 9.8s ID 34-10: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.924, -3.374, 0.022, 0.091 16.988, 0.970, 0.539, -5.4, 16.0s ID 35-11: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.805, -3.304, 0.023, 0.090 55.092, 0.688, 5.667, -22.1, 8.8s ID 36-15: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.806, -3.304, 0.023, 0.088 54.768, 0.692, 5.601, -22.0, 12.4s ID 37-21: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.807, -3.304, 0.025, 0.085 55.412, 0.685, 5.733, -22.3, 10.0s ID 38-22: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.923, -3.374, 0.023, 0.162 16.970, 0.970, 0.538, -5.4, 19.3s ID 39-23: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.805, -3.304, 0.023, 0.039 55.200, 0.687, 5.689, -22.2, 8.8s ID 40-26: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.924, -3.373, 0.023, 0.132 16.988, 0.970, 0.539, -5.4, 14.9s ID 41-27: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.805, -3.304, 0.024, 0.055 55.356, 0.685, 5.722, -22.3, 10.7s ID 42-29: * 14 4 194 P63/mmc 10.38 4f 2c 2a 4e 2d , vol=263.5 ų 0.807, -3.304, 0.026, 0.099 55.455, 0.684, 5.742, -22.3, 10.8s WP #4: spg=194, count=1, dof=2, n_wps=5, wyckoff=[['2c', '2a'], ['4f'], ['4e', '2d']] ID 43-1: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.901, -3.757, 0.003, 0.099 28.826, 0.915, 1.552, -10.5, 27.1s [best-energy-ok] ID 44-5: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.901, -3.757, 0.003, 0.068 29.740, 0.909, 1.651, -10.9, 24.4s ID 45-8: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.991, -3.853, 0.002, 0.079 6.352, 0.996, 0.075, -1.1, 2.8s [best-energy-ok] ID 46-9: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.900, -3.757, 0.002, 0.039 29.741, 0.909, 1.652, -10.9, 27.3s ID 47-10: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.991, -3.853, 0.002, 0.085 6.313, 0.996, 0.074, -1.0, 2.6s [best-energy-ok] ID 48-15: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.901, -3.757, 0.003, 0.094 27.988, 0.920, 1.463, -10.1, 32.5s ID 49-16: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.991, -3.853, 0.002, 0.035 6.293, 0.996, 0.074, -1.0, 2.4s [best-energy-ok] ID 50-21: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.900, -3.757, 0.002, 0.025 32.557, 0.891, 1.979, -12.1, 26.8s ID 51-22: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.991, -3.853, 0.002, 0.009 6.284, 0.996, 0.074, -1.0, 2.5s [best-energy-ok] ID 52-23: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.901, -3.757, 0.003, 0.039 29.719, 0.909, 1.649, -10.9, 35.2s ID 53-26: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.991, -3.853, 0.002, 0.022 6.299, 0.996, 0.074, -1.0, 2.4s ID 54-29: * 14 4 194 P63/mmc 10.38 2c 2a 4f 4e 2d , vol=263.5 ų 0.900, -3.757, 0.002, 0.084 24.534, 0.938, 1.124, -8.6, 21.9s Metrics: Wr=6.2843, R2=0.9959, Chi2=0.0737, score=-1.0345, accepted=True, E=-3.8528, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.2843, R2=0.9959, Chi2=0.0737 Best structure saved to 0510/cifs/Match_Pt2Sn2Zn3_194.cif Accepted solution: spg=194, Wr=6.2843, R2=0.9959, Chi2=0.0737, score=-1.0345, E=-3.8528, dE=0.0000, Good fit found early: spg=194, R2=0.9959, Chi2=0.0737, dE_global=0.0000. Stopping search after pair 5/284 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 43.7s 2) Structure inference: 1h 9m 07.1s Total: 1h 21m 50.8s Best solution: spg=194, Wr=6.2843, R2=0.9959, Chi2=0.0737, score=-1.0345, E=-3.8528, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -1.0345