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Cu4KS3_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4KS3
Crystal Systemtetragonal
Input SG123
Solved SG115
R20.9985
Chi20.0415
Rwp/Wr3.6811
Statusaccepted
Valid Structures36
Candidates344
Total Time18m 02.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs208
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
176 2 58 556.7 0.0813 360 10 2.413 16.014 11.429 3.042 177 2 58 556.7 0.0813 360 10 2.413 11.429 16.014 3.042 178 1 39 1123.7 0.0253 225 22 2.455 10.587 18.588 5.710 179 1 61 1273.1 0.0178 272 22 2.496 10.994 6.106 18.966 180 1 61 1273.1 0.0178 272 22 2.496 18.966 10.994 6.106 181 1 61 1273.1 0.0178 272 22 2.496 6.106 18.966 10.994 182 1 61 1273.1 0.0179 272 22 2.505 6.106 10.994 18.966 183 1 61 1273.1 0.0179 272 22 2.505 10.994 18.966 6.106 184 1 61 1273.1 0.0179 272 22 2.505 18.966 6.106 10.994 185 1 39 1259.4 0.0202 241 23 2.511 12.290 18.588 5.513 186 2 58 629.4 0.0259 383 24 2.524 11.953 18.588 2.833 187 2 58 629.4 0.0259 383 24 2.524 18.588 11.953 2.833 188 1 39 1151.9 0.0326 339 12 2.539 5.977 7.761 24.834 189 8 63 629.4 0.0353 648 11 2.575 2.833 11.953 18.588 190 1 39 1259.4 0.0243 262 20 2.640 5.513 18.588 12.290 191 1 39 1250.1 0.0354 266 15 2.687 5.286 21.495 11.003 192 1 61 1250.1 0.0163 296 26 2.704 11.003 21.495 5.286 193 1 61 1250.1 0.0163 296 26 2.704 21.495 5.286 11.003 194 1 61 1250.1 0.0163 296 26 2.704 5.286 11.003 21.495 195 5 62 629.4 0.0264 529 20 2.738 11.953 18.588 2.833 196 1 39 1259.4 0.0243 298 20 2.816 5.513 12.290 18.588 197 1 39 1123.7 0.0253 303 22 2.849 10.587 5.710 18.588 198 1 39 1259.4 0.0202 319 23 2.889 12.290 5.513 18.588 199 1 39 1250.1 0.0354 326 15 2.975 5.286 11.003 21.495 200 5 62 556.7 0.0287 666 21 3.061 3.042 11.429 16.014 201 5 62 556.7 0.0235 858 22 3.277 11.429 3.042 16.014 202 5 62 604.1 0.0204 889 22 3.284 19.467 3.336 9.303 203 5 62 629.4 0.0296 697 20 3.294 18.588 11.953 2.833 204 5 62 629.4 0.0278 697 23 3.432 2.833 11.953 18.588 205 1 39 1273.1 0.0757 260 14 3.519 18.966 10.994 6.106 206 1 39 1273.1 0.0757 284 14 3.677 18.966 6.106 10.994 207 5 62 629.4 0.0230 913 25 3.793 11.953 2.833 18.588 208 5 62 629.4 0.0256 913 23 3.799 18.588 2.833 11.953 [Pair 1/208] vol=141.3 ų, spg=111, dims= 3.898 9.296: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1a'], ['2e', '1c']] ID 1-1: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.771, 0.100, 0.220 76.837, 0.359, 18.091, -33.8, 9.1s [best-energy-ok] ID 2-3: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.776, 0.104, 0.175 77.200, 0.353, 18.262, -34.0, 1.4s ID 3-5: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.771, 0.100, 0.220 76.679, 0.361, 18.017, -33.7, 1.4s [best-energy-ok] ID 4-8: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.778, 0.106, 0.143 77.230, 0.352, 18.276, -34.0, 1.4s ID 5-9: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.778, 0.106, 0.143 77.390, 0.350, 18.352, -34.1, 1.6s ID 6-11: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.733, -1.776, 0.103, 0.205 76.959, 0.357, 18.149, -33.9, 1.4s ID 7-12: * 8 4 111 P-42m 4.58 4n 1a 2e 1c , vol=141.3 ų 0.732, -1.776, 0.104, 0.175 77.200, 0.353, 18.262, -34.0, 1.6s Metrics: Wr=76.6787, R2=0.3615, Chi2=18.0166, score=-33.7326, accepted=False, E=-1.7709, dE=0.0072 Final refinement results: Wr=76.6787, R2=0.3615, Chi2=18.0166 Best structure saved to 0510/cifs/Match_Cu4KS3_111.cif [Pair 2/208] vol=141.3 ų, spg=115, dims= 3.898 9.296: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['1a'], ['2e', '1d']] ID 8-1: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.675, -3.081, 0.185, 0.393 ID 9-3: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.689, -3.313, 0.154, 0.032 ID 10-5: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.701, -3.309, 0.153, 0.322 79.485, 0.314, 19.359, -35.2, 10.2s [best-energy-ok] ID 11-6: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.685, -3.312, 0.155, 0.098 ID 12-8: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.824, -3.278, 0.169, 0.085 59.161, 0.620, 10.725, -24.9, 10.4s [best-energy-ok] ID 13-9: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.812, -3.277, 0.169, 0.207 60.624, 0.601, 11.262, -25.6, 8.4s ID 14-14: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.550, -3.178, 0.161, 0.082 ID 15-15: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.663, -3.077, 0.186, 0.352 ID 16-18: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.549, -3.061, 0.182, 0.160 ID 17-19: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.687, -3.313, 0.155, 0.022 ID 18-20: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.527, -3.177, 0.163, 0.090 ID 19-24: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.821, -3.278, 0.169, 0.077 59.476, 0.616, 10.840, -25.0, 10.9s ID 20-25: * 8 5 115 P-4m2 4.58 2g 2g 1a 2e 1d , vol=141.3 ų 0.688, -3.313, 0.155, 0.071 Metrics: Wr=59.1608, R2=0.6199, Chi2=10.7248, score=-24.8794, accepted=False, E=-3.2783, dE=0.0344 Final refinement results: Wr=59.1608, R2=0.6199, Chi2=10.7248 Best structure saved to 0510/cifs/Match_Cu4KS3_115.cif WP #2: spg=115, count=2, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['1a'], ['2f', '1d']] ID 21-2: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.148, 0.000, 0.096 3.693, 0.999, 0.042, 0.0, 2.5s [best-energy-ok] ID 22-3: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.962, -4.148, 0.000, 0.100 3.727, 0.998, 0.043, -0.0, 2.7s ID 23-5: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.148, 0.001, 0.036 3.684, 0.999, 0.042, 0.0, 2.7s [best-energy-ok] ID 24-6: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.962, -4.147, 0.001, 0.096 3.686, 0.999, 0.042, 0.0, 2.6s ID 25-8: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.962, -4.148, 0.001, 0.079 3.685, 0.999, 0.042, 0.0, 2.7s ID 26-9: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.962, -4.148, 0.000, 0.059 3.684, 0.999, 0.042, 0.0, 2.7s [best-energy-ok] ID 27-13: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.149, 0.001, 0.038 3.684, 0.999, 0.042, 0.0, 2.6s ID 28-14: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.960, -4.147, 0.002, 0.089 3.686, 0.999, 0.042, 0.0, 2.5s ID 29-15: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.580, -3.591, 0.126, 0.097 ID 30-17: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.149, 0.001, 0.020 3.682, 0.999, 0.042, 0.0, 3.2s [best-energy-ok] ID 31-18: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.745, -3.715, 0.086, 0.408 69.797, 0.471, 14.928, -30.2, 14.2s ID 32-19: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.962, -4.148, 0.001, 0.094 3.684, 0.999, 0.042, 0.0, 2.4s ID 33-20: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.958, -4.148, 0.004, 0.097 3.700, 0.999, 0.042, 0.0, 2.6s ID 34-24: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.148, 0.001, 0.051 3.684, 0.999, 0.042, 0.0, 2.7s ID 35-25: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.958, -4.148, 0.002, 0.090 3.702, 0.999, 0.042, 0.0, 2.2s ID 36-27: * 8 5 115 P-4m2 4.58 2g 2g 1a 2f 1d , vol=141.3 ų 0.961, -4.149, 0.001, 0.038 3.681, 0.999, 0.042, 0.0, 2.3s [best-energy-ok] Metrics: Wr=3.6811, R2=0.9985, Chi2=0.0415, score=0.0170, accepted=True, E=-4.1485, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6811, R2=0.9985, Chi2=0.0415 Best structure saved to 0510/cifs/Match_Cu4KS3_115.cif Accepted solution: spg=115, Wr=3.6811, R2=0.9985, Chi2=0.0415, score=0.0170, E=-4.1485, dE=0.0000, Good fit found early: spg=115, R2=0.9985, Chi2=0.0415, dE_global=0.0000. Stopping search after pair 2/208 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 43.3s 2) Structure inference: 5m 18.9s Total: 18m 02.2s Best solution: spg=115, Wr=3.6811, R2=0.9985, Chi2=0.0415, score=0.0170, E=-4.1485, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: 0.0170