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CdPPd5_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdPPd5
Crystal Systemtetragonal
Input SG123
Solved SG47
R20.9986
Chi20.0179
Rwp/Wr3.7167
Statusaccepted
Valid Structures11
Candidates702
Total Time16m 18.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs344
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
309 1 61 898.8 0.0940 203 10 6.623 7.469 14.118 8.524 310 1 61 898.8 0.0940 203 10 6.623 8.524 7.469 14.118 311 1 61 898.8 0.0940 203 10 6.623 8.524 14.118 7.469 312 1 61 898.8 0.0940 203 10 6.623 14.118 7.469 8.524 313 1 61 898.8 0.0940 203 10 6.623 14.118 8.524 7.469 314 1 60 880.9 0.0290 266 25 7.206 27.442 7.305 4.394 315 2 58 828.0 0.0253 746 10 7.209 5.220 28.235 5.618 316 2 58 828.0 0.0253 746 10 7.209 28.235 5.220 5.618 317 2 58 828.0 0.0253 746 10 7.209 28.235 5.618 5.220 318 2 58 828.0 0.0253 746 10 7.209 5.618 28.235 5.220 319 4 62 396.0 0.0959 263 25 7.753 5.618 14.118 4.993 320 2 58 880.9 0.0290 350 25 8.266 7.305 4.394 27.442 321 2 58 880.9 0.0290 350 25 8.266 4.394 7.305 27.442 322 2 58 898.8 0.0940 386 10 9.133 7.469 8.524 14.118 323 2 58 898.8 0.0940 386 10 9.133 8.524 7.469 14.118 324 6 62 828.0 0.0253 1248 10 9.325 5.220 28.235 5.618 325 6 62 828.0 0.0253 1248 10 9.325 5.618 28.235 5.220 326 4 57 396.0 0.0959 402 25 9.585 14.118 4.993 5.618 327 4 62 396.0 0.0959 434 25 9.959 14.118 5.618 4.993 328 4 62 396.0 0.0959 453 25 10.175 5.618 4.993 14.118 329 2 58 898.8 0.0940 494 10 10.332 7.469 14.118 8.524 330 2 58 898.8 0.0940 494 10 10.332 14.118 7.469 8.524 331 2 58 898.8 0.0940 512 10 10.519 8.524 14.118 7.469 332 2 58 898.8 0.0940 512 10 10.519 14.118 8.524 7.469 333 6 62 828.0 0.0253 1846 10 11.341 5.220 5.618 28.235 334 6 62 828.0 0.0253 1846 10 11.341 28.235 5.220 5.618 335 6 62 828.0 0.0253 1846 10 11.341 28.235 5.618 5.220 336 6 62 828.0 0.0253 1846 10 11.341 5.618 5.220 28.235 337 6 62 898.8 0.0940 1144 10 15.723 7.469 14.118 8.524 338 6 62 898.8 0.0940 1144 10 15.723 8.524 14.118 7.469 339 6 62 880.9 0.0290 1274 25 15.770 4.394 27.442 7.305 340 6 62 898.8 0.0940 1300 10 16.761 7.469 8.524 14.118 341 6 62 898.8 0.0940 1300 10 16.761 14.118 8.524 7.469 342 6 62 898.8 0.0940 1326 10 16.927 8.524 7.469 14.118 343 6 62 898.8 0.0940 1326 10 16.927 14.118 7.469 8.524 344 6 62 880.9 0.0290 1872 25 19.116 7.305 4.394 27.442 [Pair 1/344] vol=55.7 ų, spg=47, dims= 7.059 2.808 2.809: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['1a'], ['2s', '2r', '1f']] [Pair 2/344] vol=55.7 ų, spg=47, dims= 2.808 7.059 2.809: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['1a'], ['2s', '2r', '1f']] [Pair 3/344] vol=55.7 ų, spg=123, dims= 2.808 7.061: 4 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1a'], ['4i', '1b']] WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1d'], ['4i', '1b']] WP #3: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1b'], ['4i', '1d']] WP #4: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1b'], ['1a'], ['4i', '1d']] [Pair 4/344] vol=222.7 ų, spg=119, dims= 3.971 14.125: 2 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2b'], ['8h', '2a']] WP #2: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2b'], ['2d'], ['8h', '2a']] [Pair 5/344] vol=55.7 ų, spg=47, dims= 2.808 2.809 7.059: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['1a'], ['2s', '2r', '1f']] [Pair 6/344] vol=111.3 ų, spg=47, dims= 3.971 7.059 3.971: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['1a'], ['2s', '2r', '1f']] [Pair 7/344] vol=111.3 ų, spg=47, dims= 7.059 3.971 3.971: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] WP #2: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1c'], ['1a'], ['2s', '2r', '1f']] [Pair 8/344] vol=222.7 ų, spg=65, dims= 5.615 5.618 7.059: 2 WP choices. WP #1: spg=65, count=1, dof=1, n_wps=5, wyckoff=[['2a'], ['2b'], ['4i', '4f', '2c']] WP #2: spg=65, count=1, dof=1, n_wps=5, wyckoff=[['2b'], ['2a'], ['4i', '4f', '2c']] [Pair 9/344] vol=111.3 ų, spg=47, dims= 3.971 3.971 7.059: 2 WP choices. WP #1: spg=47, count=3, dof=2, n_wps=5, wyckoff=[['1a'], ['1c'], ['2s', '2r', '1f']] ID 1-1: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.042 3.717, 0.999, 0.018, 0.0, 8.9s [best-energy-ok] ID 2-3: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.025 3.724, 0.999, 0.018, 0.0, 1.7s ID 3-4: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.042 3.719, 0.999, 0.018, 0.0, 2.3s ID 4-5: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.042 3.717, 0.999, 0.018, 0.0, 2.3s [best-energy-ok] ID 5-6: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.042 3.720, 0.999, 0.018, 0.0, 2.1s ID 6-8: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.025 3.724, 0.999, 0.018, 0.0, 1.7s ID 7-9: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.025 3.724, 0.999, 0.018, 0.0, 1.7s ID 8-11: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.042 3.720, 0.999, 0.018, 0.0, 2.2s ID 9-12: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.025 3.724, 0.999, 0.018, 0.0, 1.6s ID 10-13: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.016, 0.074 3.727, 0.999, 0.018, 0.0, 1.5s ID 11-14: * 7 5 47 Pmmm 10.08 1a 1c 2s 2r 1f , vol=111.3 ų 0.987, -4.973, 0.017, 0.013 3.723, 0.999, 0.018, 0.0, 1.9s Metrics: Wr=3.7167, R2=0.9986, Chi2=0.0179, score=0.0076, accepted=True, E=-4.9732, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7167, R2=0.9986, Chi2=0.0179 Best structure saved to 0510/cifs/Match_CdPPd5_47.cif Accepted solution: spg=47, Wr=3.7167, R2=0.9986, Chi2=0.0179, score=0.0076, E=-4.9732, dE=0.0000, Good fit found early: spg=47, R2=0.9986, Chi2=0.0179, dE_global=0.0000. Stopping search after pair 9/344 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 33.7s 2) Structure inference: 3m 44.6s Total: 16m 18.4s Best solution: spg=47, Wr=3.7167, R2=0.9986, Chi2=0.0179, score=0.0076, E=-4.9732, dE=0.0000, Return best result in spg=47. Best inferred-SG score observed: 0.0076