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Au2Si2Y_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAu2Si2Y
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9985
Chi20.0174
Rwp/Wr3.8108
Statusaccepted
Valid Structures18
Candidates730
Total Time14m 05.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs311
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
255 5 62 751.8 0.0040 760 16 1.119 10.311 12.072 6.040 256 3 55 398.1 0.0405 255 14 1.122 7.413 10.311 5.208 257 3 55 398.1 0.0405 255 14 1.122 10.311 7.413 5.208 258 2 25 398.1 0.0405 260 14 1.132 10.311 5.208 7.413 259 5 62 410.4 0.0144 468 18 1.147 10.311 3.108 12.808 260 3 57 359.0 0.0264 351 17 1.153 19.723 6.027 3.020 261 5 62 398.1 0.0405 272 14 1.158 7.413 10.311 5.208 262 5 62 398.1 0.0405 272 14 1.158 5.208 10.311 7.413 263 2 25 359.0 0.0251 296 22 1.173 19.723 3.020 6.027 264 4 38 398.1 0.0405 288 14 1.192 5.208 10.311 7.413 265 1 64 1498.9 0.0246 156 10 1.194 20.544 8.545 8.539 266 2 25 398.1 0.0405 296 14 1.208 7.413 5.208 10.311 267 5 62 410.4 0.0155 468 19 1.215 12.808 3.108 10.311 268 5 62 752.3 0.0061 740 14 1.229 8.539 10.311 8.544 269 4 63 1127.8 0.0053 756 10 1.231 6.036 6.040 30.936 270 10 63 398.1 0.0405 310 14 1.237 10.311 7.413 5.208 271 5 62 751.8 0.0040 940 16 1.245 10.311 6.040 12.072 272 5 62 751.8 0.0040 940 16 1.245 12.072 6.040 10.311 273 2 59 398.9 0.0972 197 11 1.253 4.269 30.936 3.020 274 4 38 398.1 0.0405 330 14 1.276 5.208 7.413 10.311 275 5 62 752.3 0.0061 800 14 1.278 8.539 8.544 10.311 276 5 62 752.3 0.0061 800 14 1.278 10.311 8.544 8.539 277 1 64 1498.9 0.0246 180 10 1.282 8.539 8.545 20.544 278 1 28 398.9 0.0972 210 11 1.294 4.269 30.936 3.020 279 5 62 751.9 0.0045 680 23 1.324 6.036 20.624 6.040 280 5 62 398.1 0.0405 367 14 1.346 7.413 5.208 10.311 281 1 64 1498.9 0.0246 204 10 1.365 8.545 20.544 8.539 282 5 62 751.8 0.0034 820 26 1.383 12.072 10.311 6.040 283 5 62 751.8 0.0037 760 27 1.389 6.040 12.072 10.311 284 4 63 1127.8 0.0053 1044 10 1.446 6.036 30.936 6.040 285 2 25 359.0 0.0251 452 22 1.449 6.027 3.020 19.723 286 5 62 751.8 0.0037 820 30 1.519 6.040 10.311 12.072 287 5 62 752.4 0.0056 680 27 1.555 8.545 20.624 4.269 288 5 62 752.4 0.0061 680 26 1.589 4.269 20.624 8.545 289 1 31 398.9 0.0972 330 11 1.622 4.269 3.020 30.936 290 2 25 398.9 0.0972 332 11 1.627 4.269 30.936 3.020 291 1 26 398.9 0.0972 340 11 1.646 3.020 4.269 30.936 292 1 26 398.9 0.0972 340 11 1.646 3.020 30.936 4.269 293 2 25 398.9 0.0972 344 11 1.656 30.936 3.020 4.269 294 5 62 751.9 0.0045 1100 23 1.684 6.036 6.040 20.624 295 5 62 751.9 0.0045 1100 23 1.684 20.624 6.036 6.040 296 4 38 398.9 0.0972 408 11 1.803 3.020 30.936 4.269 297 6 65 398.9 0.0972 408 11 1.803 4.269 30.936 3.020 298 6 65 398.9 0.0972 408 11 1.803 30.936 4.269 3.020 299 3 55 398.9 0.0972 510 11 2.016 4.269 30.936 3.020 300 3 55 398.9 0.0972 510 11 2.016 30.936 4.269 3.020 301 4 63 1132.2 0.0507 462 7 2.034 17.014 6.454 10.311 302 5 62 752.4 0.0056 1160 29 2.102 8.545 4.269 20.624 303 4 63 1132.2 0.0507 510 7 2.137 17.014 10.311 6.454 304 4 63 1132.2 0.0507 546 7 2.212 10.311 6.454 17.014 305 2 25 398.9 0.0972 656 11 2.286 4.269 3.020 30.936 306 1 64 1408.1 0.0433 240 17 2.303 5.319 25.676 10.311 307 4 63 1132.2 0.0507 642 7 2.398 6.454 10.311 17.014 308 4 63 1132.2 0.0507 678 7 2.465 10.311 17.014 6.454 309 4 38 398.9 0.0972 772 11 2.480 3.020 4.269 30.936 310 4 63 1132.2 0.0507 726 7 2.550 6.454 17.014 10.311 311 5 62 765.4 0.0181 1620 19 3.282 9.102 2.685 31.322 [Pair 1/311] vol=187.7 ų, spg=58, dims= 4.270 4.267 10.300: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/311] vol=187.7 ų, spg=59, dims= 10.300 4.270 4.267: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 3/311] vol=187.7 ų, spg=58, dims= 4.270 10.300 4.267: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 1-2: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.335, 0.001, 0.094 3.817, 0.999, 0.017, -0.0, 10.1s [best-energy-ok] ID 2-3: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.611, -5.206, 0.024, 0.076 ID 3-4: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.988, -5.331, 0.000, 0.098 3.820, 0.999, 0.017, -0.0, 2.5s ID 4-5: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.256, 4.190, 0.280, 0.085 ID 5-8: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.333, 0.001, 0.092 3.814, 0.999, 0.017, -0.0, 2.6s [best-energy-ok] ID 6-9: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.772, -3.942, 0.183, 0.096 ID 7-10: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.334, 0.001, 0.066 3.837, 0.998, 0.018, -0.0, 2.7s ID 8-11: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.333, 0.001, 0.063 3.811, 0.999, 0.017, -0.0, 2.6s [best-energy-ok] ID 9-12: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.612, -5.206, 0.024, 0.080 ID 10-15: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.988, -5.332, 0.001, 0.096 3.813, 0.999, 0.017, -0.0, 2.4s ID 11-18: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.334, 0.000, 0.093 3.816, 0.999, 0.017, -0.0, 2.0s ID 12-20: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.610, -5.208, 0.023, 0.074 ID 13-21: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.826, -4.561, 0.137, 0.060 72.068, 0.468, 6.206, -29.4, 1.0s ID 14-22: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.989, -5.333, 0.000, 0.086 3.811, 0.999, 0.017, -0.0, 3.0s [best-energy-ok] ID 15-23: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.989, -5.332, 0.001, 0.095 3.816, 0.999, 0.017, -0.0, 2.6s ID 16-24: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.612, -5.206, 0.024, 0.080 ID 17-26: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.654, -4.082, 0.193, 0.064 ID 18-27: * 10 7 58 Pnnm 9.54 4g 4g 2d , vol=187.7 ų 0.990, -5.334, 0.001, 0.083 3.820, 0.999, 0.017, -0.0, 2.9s Metrics: Wr=3.8108, R2=0.9985, Chi2=0.0174, score=-0.0300, accepted=True, E=-5.3327, dE=0.0027 Early stop: excellent solution found. Final refinement results: Wr=3.8108, R2=0.9985, Chi2=0.0174 Best structure saved to 0510/cifs/Match_Au2Si2Y_58.cif Accepted solution: spg=58, Wr=3.8108, R2=0.9985, Chi2=0.0174, score=-0.0300, E=-5.3327, dE=0.0027, Good fit found early: spg=58, R2=0.9985, Chi2=0.0174, dE_global=0.0027. Stopping search after pair 3/311 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 01.3s 2) Structure inference: 3m 03.9s Total: 14m 05.2s Best solution: spg=58, Wr=3.8108, R2=0.9985, Chi2=0.0174, score=-0.0300, E=-5.3327, dE=0.0027, Return best result in spg=58. Best inferred-SG score observed: -0.0300