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Ir2PmY_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIr2PmY
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0091
Rwp/Wr3.3048
Statusaccepted
Valid Structures10
Candidates2187
Total Time11m 01.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs622
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
577 1 18 362.1 0.0082 92 23 3.557 4.204 6.231 13.822 578 1 18 362.1 0.0082 92 23 3.557 13.822 6.231 4.204 579 1 31 195.2 0.0804 44 15 3.676 6.963 3.485 8.044 580 1 77 333.2 0.0055 130 26 3.679 4.108 19.743 581 1 31 195.3 0.0808 44 15 3.684 6.970 8.044 3.484 582 2 47 362.1 0.0082 102 23 3.745 6.231 4.204 13.822 583 2 47 362.1 0.0082 102 23 3.745 6.231 13.822 4.204 584 1 76 676.3 0.0009 280 28 3.827 4.929 27.840 585 2 47 362.1 0.0082 114 23 3.960 4.204 13.822 6.231 586 2 47 362.1 0.0082 114 23 3.960 4.204 6.231 13.822 587 2 59 362.1 0.0082 118 23 4.029 6.231 13.822 4.204 588 3 137 676.3 0.0009 318 28 4.078 4.929 27.840 589 5 59 182.1 0.0058 250 30 4.119 4.202 3.115 13.914 590 5 59 182.1 0.0058 251 30 4.127 3.115 4.202 13.914 591 1 31 195.3 0.0808 56 15 4.156 3.484 8.044 6.970 592 4 25 247.8 0.0041 416 18 4.202 4.404 5.699 9.871 593 1 31 362.1 0.0082 136 23 4.325 6.231 4.204 13.822 594 1 31 362.1 0.0082 136 23 4.325 6.231 13.822 4.204 595 2 59 362.1 0.0082 138 23 4.357 4.204 13.822 6.231 596 5 59 195.2 0.0804 63 15 4.398 8.044 6.963 3.485 597 2 113 676.3 0.0009 380 28 4.458 4.929 27.840 598 5 59 195.2 0.0804 65 15 4.468 6.963 8.044 3.485 599 1 31 362.1 0.0082 152 23 4.572 4.204 13.822 6.231 600 1 31 362.1 0.0082 152 23 4.572 4.204 6.231 13.822 601 2 59 362.1 0.0082 154 23 4.602 6.231 4.204 13.822 602 1 31 195.2 0.0806 36 30 4.633 8.044 6.963 3.485 603 2 59 362.1 0.0082 166 23 4.778 4.204 6.231 13.822 604 2 194 521.6 0.0137 116 18 5.239 4.644 27.921 605 2 182 521.6 0.0137 132 18 5.589 4.644 27.921 606 1 31 195.2 0.0806 56 30 5.778 3.485 6.963 8.044 607 13 51 195.2 0.0804 123 15 6.146 6.963 8.044 3.485 608 13 51 195.2 0.0804 131 15 6.343 8.044 6.963 3.485 609 3 26 195.3 0.0808 132 15 6.381 6.970 8.044 3.484 610 5 59 195.3 0.0808 155 15 6.915 6.970 3.484 8.044 611 5 59 195.3 0.0808 158 15 6.982 3.484 6.970 8.044 612 3 26 195.2 0.0804 168 15 7.183 3.485 6.963 8.044 613 3 26 195.2 0.0804 168 15 7.183 3.485 8.044 6.963 614 13 51 195.3 0.0808 210 15 8.049 3.484 8.044 6.970 615 1 144 521.6 0.0137 280 18 8.140 4.644 27.921 616 2 185 521.6 0.0137 294 18 8.341 4.644 27.921 617 5 59 195.2 0.0806 117 30 8.351 8.044 3.485 6.963 618 13 51 195.2 0.0804 230 15 8.404 8.044 3.485 6.963 619 5 59 195.2 0.0806 122 30 8.528 3.485 8.044 6.963 620 13 51 195.3 0.0808 276 15 9.227 3.484 6.970 8.044 621 13 51 195.2 0.0804 288 15 9.404 6.963 3.485 8.044 622 2 164 521.6 0.0137 394 18 9.656 4.644 27.921 [Pair 1/622] vol=338.2 ų, spg=225, dims= 6.967: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 12.14 8c 4b 4a , vol=338.2 ų 0.987, -7.900, 0.001, 0.000 3.305, 0.999, 0.009, 0.2, 9.7s [best-energy-ok] Metrics: Wr=3.3048, R2=0.9989, Chi2=0.0091, score=0.1746, accepted=True, E=-7.9002, dE=0.0000 Final refinement results: Wr=3.3048, R2=0.9989, Chi2=0.0091 Best structure saved to 0510/cifs/Match_Ir2PmY_225.cif Accepted solution: spg=225, Wr=3.3048, R2=0.9989, Chi2=0.0091, score=0.1746, E=-7.9002, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/622] vol=338.2 ų, spg=216, dims= 6.967: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']] ID 2-1: * 16 1 216 F-43m 12.14 4c 4a 4d 4b , vol=338.2 ų 0.984, -7.498, 0.029, 0.000 5.232, 0.997, 0.023, -0.6, 2.0s [Pair 3/622] vol=84.6 ų, spg=47, dims= 6.970 4.925 2.463: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']] ID 3-1: * 4 3 47 Pmmm 12.14 1f 1a 1g 1d , vol=84.6 ų 0.342, -6.963, 0.088, 0.000 [Pair 4/622] vol=84.6 ų, spg=47, dims= 4.925 6.970 2.463: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']] ID 4-1: * 4 3 47 Pmmm 12.14 1f 1a 1g 1d , vol=84.6 ų 0.342, -6.963, 0.088, 0.000 [Pair 5/622] vol=84.6 ų, spg=25, dims= 6.970 4.925 2.463: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']] ID 5-1: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.438, -6.794, 0.088, 0.000 ID 6-2: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.349, -6.926, 0.093, 0.000 ID 7-3: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.357, -6.709, 0.093, 0.000 ID 8-4: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.526, -6.847, 0.094, 0.000 ID 9-5: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.595, -6.682, 0.093, 0.000 ID 10-6: * 4 7 25 Pmm2 12.14 1d 1a 1c 1b , vol=84.6 ų 0.357, -6.709, 0.093, 0.000 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 54.4s 2) Structure inference: 1m 06.6s Total: 11m 01.0s Best solution: spg=225, Wr=3.3048, R2=0.9989, Chi2=0.0091, score=0.1746, E=-7.9002, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.1746