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CuLiS2_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuLiS2
Crystal Systemorthorhombic
Input SG58
Solved SG58
R20.9975
Chi20.0276
Rwp/Wr4.8257
Statusaccepted
Valid Structures10
Candidates783
Total Time12m 57.8s
Search Details
Phase 1 SGs106
Phase 2 Pairs356
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
296 1 58 963.1 0.0495 305 12 2.791 3.031 26.583 11.951 297 2 71 963.1 0.0495 322 12 2.868 11.951 3.031 26.583 298 4 65 852.1 0.0396 390 14 2.916 17.776 3.389 14.144 299 2 71 963.1 0.0495 338 12 2.938 3.031 11.951 26.583 300 1 58 963.1 0.0495 345 12 2.968 11.951 26.583 3.031 301 1 58 963.1 0.0495 345 12 2.968 26.583 11.951 3.031 302 3 74 1078.2 0.0195 500 16 2.979 6.024 6.689 26.759 303 3 74 1078.2 0.0195 500 16 2.979 6.689 6.024 26.759 304 2 71 1058.9 0.0565 188 19 3.005 11.936 9.251 9.589 305 2 71 1058.9 0.0565 192 19 3.037 9.251 11.936 9.589 306 3 74 963.1 0.0495 367 12 3.061 11.951 26.583 3.031 307 4 5 471.9 0.0463 736 13 3.066 7.981 5.375 14.575 49.000 308 2 71 1058.9 0.0565 200 19 3.099 9.251 9.589 11.936 309 1 44 963.1 0.0495 382 12 3.123 11.951 3.031 26.583 310 1 44 963.1 0.0495 382 12 3.123 3.031 11.951 26.583 311 1 58 1058.9 0.0565 206 19 3.146 9.251 9.589 11.936 312 1 44 1058.9 0.0565 208 19 3.161 9.251 11.936 9.589 313 1 44 1058.9 0.0565 208 19 3.161 11.936 9.251 9.589 314 4 65 1056.7 0.0268 456 16 3.201 6.658 26.432 6.005 315 3 15 1349.4 0.0128 1101 9 3.202 16.742 26.759 3.450 60.820 316 4 65 852.1 0.0396 474 14 3.215 3.389 17.776 14.144 317 1 58 1058.9 0.0565 216 19 3.221 9.251 11.936 9.589 318 1 58 1058.9 0.0565 216 19 3.221 11.936 9.251 9.589 319 1 44 1058.9 0.0565 222 19 3.265 9.251 9.589 11.936 320 1 63 1444.9 0.0371 212 21 3.304 11.954 9.094 13.291 321 4 5 466.5 0.0919 780 8 3.311 5.844 13.582 6.293 69.060 322 5 15 952.0 0.0210 1619 6 3.332 9.001 31.031 3.452 80.890 323 4 12 859.1 0.0211 1048 11 3.336 6.799 5.877 22.888 69.930 324 11 12 466.5 0.0919 797 8 3.347 5.844 13.582 6.293 69.060 325 4 62 1078.2 0.0136 692 20 3.371 6.024 26.759 6.689 326 3 74 1058.9 0.0591 276 16 3.418 11.936 9.251 9.589 327 1 63 1444.9 0.0371 236 21 3.487 9.094 11.954 13.291 328 3 74 1058.9 0.0591 292 16 3.515 9.251 11.936 9.589 329 4 55 1078.2 0.0161 688 20 3.598 6.024 6.689 26.759 330 4 55 1078.2 0.0161 688 20 3.598 6.689 6.024 26.759 331 4 5 466.5 0.0913 780 10 3.651 5.844 13.582 6.889 58.550 332 4 62 1078.2 0.0160 692 21 3.685 6.689 26.759 6.024 333 11 12 466.5 0.0913 797 10 3.690 5.844 13.582 6.889 58.550 334 4 62 964.2 0.0221 764 17 3.766 11.904 26.721 3.031 335 5 57 482.6 0.0479 987 14 3.769 26.551 3.093 5.877 336 11 12 471.9 0.0463 1145 13 3.824 7.981 5.375 14.575 49.000 337 1 92 1242.2 0.0338 313 24 3.824 6.290 31.397 338 4 62 1069.9 0.0087 1212 22 3.886 26.759 6.024 6.637 339 4 62 852.1 0.0225 860 18 3.889 17.776 14.144 3.389 340 4 62 1069.9 0.0084 1212 23 3.915 26.759 6.637 6.024 341 4 5 683.5 0.0445 932 12 3.938 6.688 17.619 5.827 84.610 342 4 62 1069.9 0.0084 1212 24 3.996 6.024 6.637 26.759 343 1 96 1242.2 0.0338 344 24 4.009 6.290 31.397 344 1 86 1242.2 0.0338 344 24 4.009 6.290 31.397 345 4 55 1069.9 0.0084 1328 23 4.098 26.759 6.024 6.637 346 4 55 1069.9 0.0084 1328 23 4.098 6.024 26.759 6.637 347 4 62 964.2 0.0199 1154 17 4.440 26.721 11.904 3.031 348 4 55 852.1 0.0396 912 14 4.459 3.389 17.776 14.144 349 4 55 852.1 0.0396 912 14 4.459 17.776 3.389 14.144 350 13 12 683.5 0.0445 1200 12 4.468 6.688 17.619 5.827 84.610 351 4 62 1078.2 0.0195 1212 16 4.638 6.689 6.024 26.759 352 4 62 852.1 0.0246 1146 21 5.005 14.144 3.389 17.776 353 4 55 1025.7 0.0147 1544 20 5.073 12.726 26.759 3.012 354 4 55 1025.7 0.0147 1544 20 5.073 26.759 12.726 3.012 355 4 55 1056.7 0.0268 1328 16 5.462 6.658 26.432 6.005 356 4 55 1056.7 0.0268 1328 16 5.462 26.432 6.658 6.005 [Pair 1/356] vol=134.1 ų, spg=58, dims= 6.657 5.967 3.376: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-2: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.740, -3.831, 0.057, 0.064 54.109, 0.683, 3.468, -21.3, 9.8s [best-energy-ok] ID 2-3: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.939, -4.044, 0.005, 0.040 5.097, 0.997, 0.031, -0.5, 3.1s [best-energy-ok] ID 3-4: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.938, -4.044, 0.002, 0.068 4.826, 0.997, 0.028, -0.4, 3.3s [best-energy-ok] ID 4-5: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.939, -4.044, 0.003, 0.077 5.096, 0.997, 0.031, -0.5, 2.9s ID 5-6: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.939, -4.044, 0.006, 0.028 4.826, 0.997, 0.028, -0.4, 3.0s [best-energy-ok] ID 6-7: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.506, -3.407, 0.120, 0.081 ID 7-8: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.939, -4.044, 0.005, 0.040 5.097, 0.997, 0.031, -0.5, 3.1s ID 8-11: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.938, -4.044, 0.002, 0.068 4.826, 0.997, 0.028, -0.4, 3.4s Metrics: Wr=4.8257, R2=0.9975, Chi2=0.0276, score=-0.4396, accepted=True, E=-4.0444, dE=0.0000 Final refinement results: Wr=4.8257, R2=0.9975, Chi2=0.0276 Best structure saved to 0510/cifs/Match_CuLiS2_58.cif Accepted solution: spg=58, Wr=4.8257, R2=0.9975, Chi2=0.0276, score=-0.4396, E=-4.0444, dE=0.0000, Good fit found for spg=58, but skipping early stop because only 8 structures have been explored [Pair 2/356] vol=134.1 ų, spg=58, dims= 5.967 6.657 3.376: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 9-2: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.770, -3.891, 0.011, 0.089 53.581, 0.689, 3.401, -21.1, 2.1s ID 10-3: * 8 5 58 Pnnm 3.33 2d 2b 4g , vol=134.1 ų 0.907, -4.016, 0.004, 0.081 7.142, 0.994, 0.060, -1.4, 3.1s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=7.1420, R2=0.9945, Chi2=0.0604, score=-1.3772, accepted=True, E=-4.0161, dE=0.0283 Early stop: excellent solution found. Final refinement results: Wr=7.1420, R2=0.9945, Chi2=0.0604 Best structure saved to 0510/cifs/Match_CuLiS2_58.cif Accepted solution: spg=58, Wr=7.1420, R2=0.9945, Chi2=0.0604, score=-1.3772, E=-4.0161, dE=0.0283, Good fit found early: spg=58, R2=0.9945, Chi2=0.0604, dE_global=0.0283. Stopping search after pair 2/356 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 20.3s 2) Structure inference: 1m 37.5s Total: 12m 57.8s Best solution: spg=58, Wr=4.8257, R2=0.9975, Chi2=0.0276, score=-0.4396, E=-4.0444, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: -0.4396