Back to search page
Co4GdSi_187
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCo4GdSi
Crystal Systemhexagonal
Input SG187
Solved SG174
R20.9983
Chi20.0294
Rwp/Wr4.0899
Statusaccepted
Valid Structures14
Candidates703
Total Time8m 13.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs337
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
277 2 59 663.1 0.0004 326 11 0.847 7.428 8.792 10.154 278 2 63 1012.5 0.0003 334 9 0.850 9.264 12.431 8.792 279 2 63 1012.5 0.0003 336 9 0.852 8.792 12.431 9.264 280 2 59 663.1 0.0004 402 9 0.858 7.428 5.077 17.584 281 2 59 663.1 0.0004 406 9 0.863 5.077 7.428 17.584 282 3 62 663.1 0.0004 478 9 0.936 8.792 14.856 5.077 283 3 62 663.1 0.0004 478 9 0.936 5.077 14.856 8.792 284 3 62 663.1 0.0004 482 9 0.940 5.077 17.584 7.428 285 3 62 663.1 0.0004 482 9 0.940 7.428 17.584 5.077 286 3 62 663.1 0.0004 574 9 1.026 14.856 8.792 5.077 287 3 62 663.1 0.0004 574 9 1.026 5.077 8.792 14.856 288 3 62 663.1 0.0004 490 11 1.038 7.428 10.154 8.792 289 3 62 663.1 0.0004 490 11 1.038 8.792 10.154 7.428 290 3 62 663.1 0.0004 622 9 1.068 8.792 5.077 14.856 291 3 62 663.1 0.0004 622 9 1.068 14.856 5.077 8.792 292 3 62 663.1 0.0004 522 11 1.071 7.428 8.792 10.154 293 3 62 663.1 0.0004 522 11 1.071 10.154 8.792 7.428 294 3 62 663.1 0.0004 642 9 1.085 5.077 7.428 17.584 295 3 62 663.1 0.0004 642 9 1.085 17.584 7.428 5.077 296 3 62 663.1 0.0004 538 11 1.088 10.154 7.428 8.792 297 3 62 663.1 0.0004 538 11 1.088 8.792 7.428 10.154 298 3 62 663.1 0.0004 674 9 1.111 17.584 5.077 7.428 299 3 62 663.1 0.0004 674 9 1.111 7.428 5.077 17.584 300 2 167 1424.1 0.0056 206 8 2.491 8.792 21.272 301 1 161 1424.1 0.0056 222 8 2.586 8.792 21.272 302 1 148 1424.1 0.0056 222 8 2.586 8.792 21.272 303 1 109 950.1 0.0088 192 10 2.605 8.794 12.286 304 2 69 1382.3 0.0140 134 8 2.861 19.584 8.792 8.028 305 2 69 1382.3 0.0140 134 8 2.861 19.584 8.028 8.792 306 2 69 1347.3 0.0147 130 9 2.987 20.926 7.945 8.103 307 2 69 1362.0 0.0132 130 11 3.148 26.365 6.955 7.428 308 2 69 1362.0 0.0132 130 11 3.148 26.365 7.428 6.955 309 2 69 1382.3 0.0140 178 8 3.298 8.792 8.028 19.584 310 2 69 1382.3 0.0140 178 8 3.298 8.792 19.584 8.028 311 2 69 1382.3 0.0140 178 8 3.298 8.028 8.792 19.584 312 2 69 1382.3 0.0140 178 8 3.298 8.028 19.584 8.792 313 2 69 1347.3 0.0147 182 9 3.534 7.945 20.926 8.103 314 2 69 1347.3 0.0147 182 9 3.534 7.945 8.103 20.926 315 2 69 1362.0 0.0132 206 11 3.963 7.428 6.955 26.365 316 2 69 1362.0 0.0132 206 11 3.963 7.428 26.365 6.955 317 2 69 1362.0 0.0132 210 11 4.001 6.955 26.365 7.428 318 2 69 1362.0 0.0132 210 11 4.001 6.955 7.428 26.365 319 1 109 1015.2 0.0443 132 12 4.630 14.851 4.603 320 2 64 1382.3 0.0140 370 8 4.755 19.584 8.792 8.028 321 2 64 1382.3 0.0140 370 8 4.755 19.584 8.028 8.792 322 2 64 1347.3 0.0147 358 9 4.956 20.926 7.945 8.103 323 2 64 1362.0 0.0132 362 11 5.254 26.365 6.955 7.428 324 2 64 1362.0 0.0132 366 11 5.283 26.365 7.428 6.955 325 2 64 1382.3 0.0140 458 8 5.290 8.792 8.028 19.584 326 2 64 1382.3 0.0140 458 8 5.290 8.028 8.792 19.584 327 2 64 1382.3 0.0140 502 8 5.538 8.792 19.584 8.028 328 2 64 1382.3 0.0140 502 8 5.538 8.028 19.584 8.792 329 1 184 927.8 0.0260 174 23 5.583 8.826 13.755 330 2 64 1347.3 0.0147 466 9 5.654 7.945 8.103 20.926 331 2 64 1347.3 0.0147 514 9 5.938 7.945 20.926 8.103 332 2 64 1362.0 0.0132 514 11 6.260 7.428 6.955 26.365 333 2 64 1362.0 0.0132 526 11 6.333 6.955 7.428 26.365 334 2 64 1362.0 0.0132 594 11 6.730 7.428 26.365 6.955 335 2 64 1362.0 0.0132 602 11 6.775 6.955 26.365 7.428 336 1 110 1294.2 0.0613 198 14 7.834 14.856 5.864 337 1 88 1263.4 0.0798 198 14 8.602 8.476 17.584 [Pair 1/337] vol=82.9 ų, spg=191, dims= 5.076 3.713: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] ID 1-1: * 6 3 191 P6/mmm 8.44 4h 1b 1a , vol=82.9 ų 0.456, -4.938, 0.251, 0.099 ID 2-3: * 6 3 191 P6/mmm 8.44 4h 1b 1a , vol=82.9 ų 0.456, -4.938, 0.251, 0.099 [Pair 2/337] vol=82.9 ų, spg=164, dims= 5.076 3.713: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] ID 3-1: * 6 4 164 P-3m1 8.44 2d 2d 1b 1a , vol=82.9 ų 0.463, -4.923, 0.257, 0.283 ID 4-2: * 6 4 164 P-3m1 8.44 2d 2d 1b 1a , vol=82.9 ų 0.463, -4.923, 0.257, 0.283 ID 5-3: * 6 4 164 P-3m1 8.44 2d 2d 1b 1a , vol=82.9 ų 0.456, -4.938, 0.251, 0.099 ID 6-6: * 6 4 164 P-3m1 8.44 2d 2d 1b 1a , vol=82.9 ų 0.463, -4.923, 0.257, 0.283 [Pair 3/337] vol=82.9 ų, spg=174, dims= 5.076 3.713: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] ID 7-1: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.035 4.090, 0.998, 0.029, -0.1, 8.1s [best-energy-ok] ID 8-2: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.039 4.232, 0.998, 0.031, -0.2, 1.6s ID 9-3: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.719, -7.029, 0.110, 0.015 ID 10-4: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.039 4.232, 0.998, 0.031, -0.2, 1.4s ID 11-5: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.079 4.297, 0.998, 0.032, -0.2, 1.7s ID 12-6: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.035 4.098, 0.998, 0.030, -0.1, 1.7s ID 13-7: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.977, -8.331, 0.000, 0.039 4.232, 0.998, 0.031, -0.2, 1.4s ID 14-9: * 6 4 174 P-6 8.44 3k 1c 1e 1a , vol=82.9 ų 0.719, -7.029, 0.110, 0.015 Metrics: Wr=4.0899, R2=0.9983, Chi2=0.0294, score=-0.1444, accepted=True, E=-8.3310, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0899, R2=0.9983, Chi2=0.0294 Best structure saved to 0510/cifs/Match_Co4GdSi_174.cif Accepted solution: spg=174, Wr=4.0899, R2=0.9983, Chi2=0.0294, score=-0.1444, E=-8.3310, dE=0.0000, Good fit found early: spg=174, R2=0.9983, Chi2=0.0294, dE_global=0.0000. Stopping search after pair 3/337 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 41.2s 2) Structure inference: 1m 32.4s Total: 8m 13.7s Best solution: spg=174, Wr=4.0899, R2=0.9983, Chi2=0.0294, score=-0.1444, E=-8.3310, dE=0.0000, Return best result in spg=174. Best inferred-SG score observed: -0.1444