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Cu4S3Tl_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4S3Tl
Crystal Systemtetragonal
Input SG123
Solved SG115
R20.9987
Chi20.0307
Rwp/Wr3.4683
Statusaccepted
Valid Structures29
Candidates473
Total Time15m 59.9s
Search Details
Phase 1 SGs127
Phase 2 Pairs233
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
190 1 47 357.0 0.0317 126 22 1.151 3.883 4.882 18.831 191 1 47 357.0 0.0317 126 22 1.151 4.882 3.883 18.831 192 2 114 1136.0 0.0010 502 28 1.157 7.767 18.831 193 1 57 644.1 0.0177 105 24 1.165 9.420 7.767 8.803 194 1 25 232.6 0.0769 96 23 1.181 3.883 9.416 6.360 195 2 51 357.0 0.0318 174 19 1.262 4.882 3.883 18.831 196 1 12 1054.7 0.0199 259 6 1.298 14.424 18.831 5.285 47.290 197 2 5 557.6 0.0438 367 4 1.303 7.622 7.767 11.982 51.830 198 1 73 1287.5 0.0225 106 13 1.363 8.803 18.831 7.767 199 1 73 1287.5 0.0225 106 13 1.363 18.831 8.803 7.767 200 1 73 1287.5 0.0225 107 13 1.369 7.767 18.831 8.803 201 1 73 1287.5 0.0225 107 13 1.369 18.831 7.767 8.803 202 1 73 1287.5 0.0225 117 13 1.432 7.767 8.803 18.831 203 1 73 1287.5 0.0225 117 13 1.432 8.803 7.767 18.831 204 1 25 232.6 0.0769 144 23 1.446 6.360 3.883 9.416 205 4 25 200.8 0.0599 232 21 1.477 2.745 9.420 7.767 206 1 25 389.1 0.1021 146 11 1.491 9.764 9.416 4.233 207 4 25 179.3 0.0712 268 18 1.494 3.883 4.901 9.420 208 1 64 1176.5 0.0306 117 13 1.549 18.831 9.785 6.384 209 1 64 1287.5 0.0171 171 14 1.605 7.767 8.803 18.831 210 4 25 200.8 0.0599 280 21 1.623 2.745 7.767 9.420 211 1 64 1287.5 0.0192 165 14 1.653 8.803 7.767 18.831 212 1 25 357.0 0.0317 288 22 1.740 3.883 4.882 18.831 213 2 26 357.0 0.0318 333 19 1.746 3.883 18.831 4.882 214 1 25 389.1 0.1021 216 11 1.814 4.233 9.764 9.416 215 2 5 563.6 0.0475 544 6 1.948 32.156 4.882 4.084 61.520 216 1 39 1287.5 0.0171 261 17 2.172 18.831 8.803 7.767 217 1 39 1287.5 0.0171 267 17 2.196 18.831 7.767 8.803 218 1 61 1287.5 0.0119 264 27 2.359 7.767 8.803 18.831 219 1 61 1287.5 0.0119 264 27 2.359 7.767 18.831 8.803 220 1 61 1287.5 0.0119 264 27 2.359 8.803 7.767 18.831 221 1 61 1287.5 0.0119 264 27 2.359 8.803 18.831 7.767 222 1 61 1287.5 0.0119 264 27 2.359 18.831 7.767 8.803 223 1 61 1287.5 0.0119 264 27 2.359 18.831 8.803 7.767 224 2 26 357.0 0.0772 333 17 2.363 3.883 4.882 18.831 225 1 39 1176.5 0.0306 237 16 2.429 6.384 18.831 9.785 226 13 12 557.6 0.0438 1309 4 2.460 7.622 7.767 11.982 51.830 227 1 12 1157.5 0.0463 245 12 2.528 5.379 17.908 13.239 65.190 228 2 5 523.5 0.0503 485 13 2.566 7.159 18.831 4.639 56.830 229 1 39 1176.5 0.0306 291 16 2.692 6.384 9.785 18.831 230 1 39 1156.3 0.0295 314 19 2.964 28.247 7.767 5.271 231 1 39 1156.3 0.0295 326 19 3.020 28.247 5.271 7.767 232 13 12 523.5 0.0503 1143 13 3.939 7.159 18.831 4.639 56.830 233 13 12 563.6 0.0475 2368 6 4.065 32.156 4.882 4.084 61.520 [Pair 1/233] vol=141.9 ų, spg=111, dims= 3.882 9.418: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['2e', '1c'], ['1a']] [Pair 2/233] vol=141.9 ų, spg=115, dims= 3.882 9.418: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['2e', '1d'], ['1a']] ID 1-1: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.652, -3.287, 0.145, 0.082 ID 2-3: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.845, -3.519, 0.115, 0.094 53.893, 0.695, 7.412, -22.0, 23.3s [best-energy-ok] ID 3-5: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.651, -3.287, 0.146, 0.072 ID 4-6: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.845, -3.519, 0.115, 0.089 50.533, 0.732, 6.517, -20.4, 15.7s [best-energy-ok] ID 5-8: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.850, -3.555, 0.127, 0.078 53.243, 0.702, 7.235, -21.7, 12.0s ID 6-9: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.846, -3.555, 0.127, 0.099 53.789, 0.696, 7.384, -21.9, 12.4s ID 7-14: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.618, -3.419, 0.126, 0.073 ID 8-15: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.653, -3.287, 0.145, 0.082 ID 9-18: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.652, -3.287, 0.145, 0.089 ID 10-19: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.845, -3.519, 0.114, 0.054 51.044, 0.726, 6.650, -20.7, 12.9s ID 11-20: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.618, -3.419, 0.125, 0.099 ID 12-24: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.847, -3.555, 0.127, 0.084 53.598, 0.698, 7.331, -21.9, 12.0s ID 13-25: * 8 5 115 P-4m2 6.49 2g 2g 2e 1d 1a , vol=141.9 ų 0.844, -3.519, 0.114, 0.090 51.155, 0.725, 6.678, -20.7, 12.8s Metrics: Wr=50.5326, R2=0.7317, Chi2=6.5169, score=-20.4189, accepted=False, E=-3.5192, dE=0.0355 Final refinement results: Wr=50.5326, R2=0.7317, Chi2=6.5169 Best structure saved to 0510/cifs/Match_Cu4S3Tl_115.cif WP #2: spg=115, count=2, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['2f', '1d'], ['1a']] ID 14-2: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.986, -4.104, 0.002, 0.177 3.468, 0.999, 0.031, 0.1, 2.6s [best-energy-ok] ID 15-3: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.896, -3.932, 0.061, 0.094 3.475, 0.999, 0.031, 0.1, 4.7s ID 16-5: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.819, -3.721, 0.093, 0.378 53.574, 0.698, 7.325, -21.8, 14.0s ID 17-6: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.986, -4.106, 0.001, 0.071 3.514, 0.999, 0.032, 0.1, 2.2s ID 18-7: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.706, -3.642, 0.005, 0.084 71.381, 0.465, 13.004, -30.5, 1.4s ID 19-8: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.986, -4.106, 0.000, 0.043 3.469, 0.999, 0.031, 0.1, 2.4s ID 20-9: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.987, -4.105, 0.001, 0.091 3.513, 0.999, 0.031, 0.1, 2.4s ID 21-14: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.894, -3.932, 0.060, 0.097 3.474, 0.999, 0.031, 0.1, 5.0s ID 22-15: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.824, -3.725, 0.097, 0.069 52.310, 0.713, 6.983, -21.3, 14.5s ID 23-17: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.986, -4.106, 0.000, 0.050 3.470, 0.999, 0.031, 0.1, 2.8s ID 24-19: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.895, -3.932, 0.060, 0.072 3.519, 0.999, 0.032, 0.1, 14.6s ID 25-20: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.986, -4.106, 0.000, 0.027 3.469, 0.999, 0.031, 0.1, 2.5s ID 26-22: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.824, -3.724, 0.096, 0.088 54.135, 0.692, 7.479, -22.1, 16.3s ID 27-24: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.987, -4.105, 0.000, 0.082 3.514, 0.999, 0.032, 0.1, 3.0s ID 28-25: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.893, -3.932, 0.059, 0.109 3.519, 0.999, 0.032, 0.1, 15.9s ID 29-26: * 8 5 115 P-4m2 6.49 2g 2g 2f 1d 1a , vol=141.9 ų 0.895, -3.932, 0.061, 0.043 3.509, 0.999, 0.031, 0.1, 17.0s Metrics: Wr=3.4683, R2=0.9987, Chi2=0.0307, score=0.1046, accepted=True, E=-4.1036, dE=0.0026 Early stop: excellent solution found. Final refinement results: Wr=3.4683, R2=0.9987, Chi2=0.0307 Best structure saved to 0510/cifs/Match_Cu4S3Tl_115.cif Accepted solution: spg=115, Wr=3.4683, R2=0.9987, Chi2=0.0307, score=0.1046, E=-4.1036, dE=0.0026, Good fit found early: spg=115, R2=0.9987, Chi2=0.0307, dE_global=0.0026. Stopping search after pair 2/233 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 15.9s 2) Structure inference: 6m 44.1s Total: 15m 59.9s Best solution: spg=115, Wr=3.4683, R2=0.9987, Chi2=0.0307, score=0.1046, E=-4.1036, dE=0.0026, Return best result in spg=115. Best inferred-SG score observed: 0.1046