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CdGaPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdGaPm2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9985
Chi20.0117
Rwp/Wr3.8627
Statusaccepted
Valid Structures10
Candidates1891
Total Time10m 21.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs464
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
409 7 57 428.4 0.0034 301 9 2.842 7.087 7.515 8.045 410 7 57 428.4 0.0034 301 9 2.842 7.515 7.087 8.045 411 4 26 445.8 0.0014 754 7 2.864 2.790 10.640 15.017 412 4 26 445.8 0.0014 754 7 2.864 2.790 15.017 10.640 413 1 26 666.9 0.0033 228 8 2.892 10.625 15.059 4.168 414 7 57 428.4 0.0034 318 9 2.921 7.087 8.045 7.515 415 7 57 428.4 0.0034 318 9 2.921 7.515 8.045 7.087 416 4 26 459.3 0.0005 582 23 2.957 6.718 4.532 15.084 417 7 57 428.4 0.0034 327 9 2.962 8.045 7.087 7.515 418 7 57 428.4 0.0034 327 9 2.962 8.045 7.515 7.087 419 4 25 286.8 0.0032 248 22 3.111 6.729 7.503 5.681 420 1 26 666.9 0.0033 300 8 3.317 4.168 10.625 15.059 421 1 26 666.9 0.0033 300 8 3.317 4.168 15.059 10.625 422 4 25 286.8 0.0032 292 22 3.376 5.681 7.503 6.729 423 4 26 428.4 0.0034 436 9 3.420 8.045 7.087 7.515 424 4 26 428.4 0.0034 436 9 3.420 8.045 7.515 7.087 425 4 26 428.4 0.0034 464 9 3.528 7.087 7.515 8.045 426 4 25 286.8 0.0032 332 22 3.600 5.681 6.729 7.503 427 1 189 284.3 0.0918 24 21 3.617 7.500 5.835 428 13 51 182.0 0.0627 94 11 3.633 7.515 8.682 2.790 429 13 51 182.0 0.0627 98 11 3.709 8.682 7.515 2.790 430 3 26 182.0 0.0627 108 11 3.894 8.682 2.790 7.515 431 3 26 182.0 0.0627 120 11 4.104 7.515 8.682 2.790 432 3 26 182.0 0.0627 120 11 4.104 7.515 2.790 8.682 433 1 154 284.3 0.0918 33 21 4.241 7.500 5.835 434 1 152 284.3 0.0918 33 21 4.241 7.500 5.835 435 2 193 653.1 0.1057 20 18 4.921 5.011 30.030 436 13 51 245.1 0.0614 127 14 5.430 7.515 8.682 3.757 437 2 123 367.7 0.0974 30 29 5.499 5.314 13.022 438 13 51 245.1 0.0614 131 14 5.515 8.682 7.515 3.757 439 3 26 245.1 0.0614 132 14 5.536 7.515 8.682 3.757 440 6 194 427.9 0.0318 80 24 5.653 7.544 8.682 441 3 164 284.3 0.0918 59 21 5.671 7.500 5.835 442 2 191 653.1 0.1057 30 18 6.027 5.011 30.030 443 13 51 182.0 0.0627 272 11 6.179 2.790 7.515 8.682 444 7 123 183.8 0.0973 169 13 6.303 3.757 13.022 445 2 127 367.7 0.0974 40 29 6.349 5.314 13.022 446 13 51 182.0 0.0627 292 11 6.403 7.515 2.790 8.682 447 3 26 245.1 0.0614 180 14 6.465 3.757 7.515 8.682 448 3 26 245.1 0.0614 180 14 6.465 3.757 8.682 7.515 449 2 164 427.9 0.0318 128 24 7.150 7.544 8.682 450 13 51 245.1 0.0614 243 14 7.511 3.757 8.682 7.515 451 13 51 245.1 0.0614 263 14 7.814 8.682 3.757 7.515 452 13 51 245.1 0.0614 276 14 8.005 3.757 7.515 8.682 453 13 51 245.1 0.0614 292 14 8.234 7.515 3.757 8.682 454 3 156 284.3 0.0918 180 21 9.905 7.500 5.835 455 1 146 885.5 0.0697 152 12 11.058 6.267 26.034 456 2 194 653.1 0.1057 130 18 12.546 5.011 30.030 457 1 160 885.5 0.0697 220 12 13.303 6.267 26.034 458 2 182 653.1 0.1057 150 18 13.477 5.011 30.030 459 5 166 885.5 0.0697 264 12 14.573 6.267 26.034 460 2 164 784.6 0.1066 184 26 19.568 17.363 3.005 461 1 144 653.1 0.1057 320 18 19.684 5.011 30.030 462 2 185 653.1 0.1057 330 18 19.990 5.011 30.030 463 1 144 657.3 0.1202 264 22 20.776 15.029 3.360 464 2 164 653.1 0.1057 440 18 23.082 5.011 30.030 [Pair 1/464] vol=424.3 ų, spg=225, dims= 7.514: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 7.39 4b 4a 8c , vol=424.3 ų 0.986, -3.783, 0.002, 0.000 3.863, 0.998, 0.012, -0.0, 8.3s [best-energy-ok] Metrics: Wr=3.8627, R2=0.9985, Chi2=0.0117, score=-0.0497, accepted=True, E=-3.7827, dE=0.0000 Final refinement results: Wr=3.8627, R2=0.9985, Chi2=0.0117 Best structure saved to 0510/cifs/Match_CdGaPm2_225.cif Accepted solution: spg=225, Wr=3.8627, R2=0.9985, Chi2=0.0117, score=-0.0497, E=-3.7827, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/464] vol=424.3 ų, spg=216, dims= 7.514: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 7.39 4d 4b 4c 4a , vol=424.3 ų 0.984, -3.602, 0.026, 0.000 5.621, 0.997, 0.025, -0.8, 3.2s [Pair 3/464] vol=212.4 ų, spg=139, dims= 5.313 7.523: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 3-3: * 8 3 139 I4/mmm 7.38 2a 2b 4e , vol=212.4 ų 0.467, 2.171, 0.238, 0.035 ID 4-4: * 8 3 139 I4/mmm 7.38 2a 2b 4e , vol=212.4 ų 0.467, 2.171, 0.238, 0.035 ID 5-6: * 8 3 139 I4/mmm 7.38 2a 2b 4e , vol=212.4 ų 0.392, 4.396, 0.101, 0.398 ID 6-7: * 8 3 139 I4/mmm 7.38 2a 2b 4e , vol=212.4 ų 0.392, 4.396, 0.101, 0.398 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 7-1: * 8 2 139 I4/mmm 7.38 2b 2a 4d , vol=212.4 ų 0.985, -3.783, 0.002, 0.000 14.711, 0.978, 0.170, -4.5, 2.4s [best-energy-ok] Metrics: Wr=14.7108, R2=0.9781, Chi2=0.1700, score=-4.4511, accepted=False, E=-3.7827, dE=0.0000 Final refinement results: Wr=14.7108, R2=0.9781, Chi2=0.1700 Best structure saved to 0510/cifs/Match_CdGaPm2_139.cif [Pair 4/464] vol=212.4 ų, spg=119, dims= 5.313 7.523: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['2d'], ['4e']] ID 8-1: * 8 3 119 I-4m2 7.38 2a 2d 4e , vol=212.4 ų 0.769, -0.942, 0.065, 0.038 ID 9-3: * 8 3 119 I-4m2 7.38 2a 2d 4e , vol=212.4 ų 0.514, -2.484, 0.082, 0.041 ID 10-4: * 8 3 119 I-4m2 7.38 2a 2d 4e , vol=212.4 ų 0.514, -2.484, 0.082, 0.041 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 08.2s 2) Structure inference: 1m 13.6s Total: 10m 21.8s Best solution: spg=225, Wr=3.8627, R2=0.9985, Chi2=0.0117, score=-0.0497, E=-3.7827, dE=0.0001, Return best result in spg=225. Best inferred-SG score observed: -0.0497