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HInO2_205
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHInO2
Crystal Systemcubic
Input SG205
Solved SG205
R20.9938
Chi20.0952
Rwp/Wr7.7841
Statusaccepted
Valid Structures10
Candidates1626
Total Time11m 04.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs643
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
599 3 36 512.7 0.0017 348 10 1.567 7.634 10.781 6.229 600 2 88 1361.1 0.0003 312 17 1.597 18.689 3.897 601 3 36 512.7 0.0017 364 10 1.602 6.229 10.781 7.634 602 3 36 512.7 0.0017 364 10 1.602 6.229 7.634 10.781 603 4 25 205.8 0.0021 588 14 1.634 3.530 4.405 13.235 604 4 25 151.6 0.0076 292 15 1.699 3.253 7.067 6.596 605 4 25 151.6 0.0076 320 15 1.779 6.596 3.253 7.067 606 3 40 222.5 0.0102 174 15 1.784 2.697 10.811 7.632 607 2 107 1361.1 0.0003 390 17 1.786 18.689 3.897 608 2 167 1275.4 0.0024 171 9 1.889 21.591 3.159 609 1 166 1032.8 0.0057 92 11 1.915 21.548 2.568 610 1 161 1275.4 0.0024 180 9 1.938 21.591 3.159 611 1 148 1275.4 0.0024 180 9 1.938 21.591 3.159 612 1 16 299.2 0.0123 172 13 2.076 3.302 4.826 18.773 613 2 88 1231.7 0.0012 264 15 2.197 13.204 7.065 614 1 19 299.2 0.0123 200 13 2.238 3.302 4.826 18.773 615 1 146 300.0 0.0924 128 4 2.398 3.622 26.407 616 2 107 1134.4 0.0012 378 15 2.557 10.781 9.760 617 2 167 1032.8 0.0057 170 11 2.603 21.548 2.568 618 2 194 300.0 0.0522 110 10 2.625 3.622 26.407 619 1 161 1032.8 0.0057 176 11 2.648 21.548 2.568 620 1 148 1032.8 0.0057 176 11 2.648 21.548 2.568 621 2 107 1231.7 0.0012 388 15 2.663 13.204 7.065 622 2 182 300.0 0.0522 122 10 2.764 3.622 26.407 623 1 166 727.8 0.0340 68 11 2.829 10.774 7.240 624 1 160 300.0 0.0924 214 4 3.100 3.622 26.407 625 1 161 727.8 0.0340 108 11 3.565 10.774 7.240 626 1 148 727.8 0.0340 108 11 3.565 10.774 7.240 627 3 167 727.8 0.0340 111 11 3.615 10.774 7.240 628 2 185 300.0 0.0522 278 8 3.774 3.622 26.407 629 2 107 955.6 0.0080 368 11 4.215 18.726 2.725 630 1 166 839.8 0.0644 84 12 4.536 8.385 13.792 631 3 88 955.6 0.0080 456 11 4.692 18.726 2.725 632 9 166 300.0 0.0924 561 4 5.020 3.622 26.407 633 3 167 839.8 0.0644 111 12 5.214 8.385 13.792 634 1 161 839.8 0.0644 116 12 5.330 8.385 13.792 635 1 148 839.8 0.0644 116 12 5.330 8.385 13.792 636 2 164 566.1 0.0522 160 17 5.561 16.458 2.413 637 2 88 1338.3 0.0094 280 17 5.696 15.233 5.767 638 2 164 449.3 0.0384 184 28 5.967 7.664 8.832 639 2 107 987.5 0.0147 344 15 6.120 13.241 5.632 640 2 107 1338.3 0.0094 380 17 6.635 15.233 5.767 641 3 88 1134.4 0.0370 348 11 8.260 10.781 9.760 642 1 92 757.3 0.0480 261 19 8.375 15.258 3.253 643 2 96 757.3 0.0480 456 19 11.069 15.258 3.253 [Pair 1/643] vol=32.0 ų, spg=47, dims= 3.115 3.815 2.697: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 1-1: * 4 3 47 Pmmm 7.66 1g 1d 1f 1a , vol=32.0 ų 0.465, -3.973, 0.284, 0.000 [Pair 2/643] vol=32.0 ų, spg=47, dims= 3.815 3.115 2.697: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 2-1: * 4 3 47 Pmmm 7.66 1g 1d 1f 1a , vol=32.0 ų 0.465, -3.973, 0.284, 0.000 [Pair 3/643] vol=157.0 ų, spg=205, dims= 5.395: 1 WP choices. WP #1: spg=205, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['4b'], ['8c']] ID 3-3: * 16 2 205 Pa-3 6.25 4a 4b 8c , vol=157.0 ų 0.985, -5.360, 0.001, 0.027 7.784, 0.994, 0.095, -1.6, 10.6s [best-energy-ok] ID 4-4: * 16 2 205 Pa-3 6.25 4a 4b 8c , vol=157.0 ų 0.985, -5.360, 0.001, 0.027 7.784, 0.994, 0.095, -1.6, 2.5s Metrics: Wr=7.7841, R2=0.9938, Chi2=0.0952, score=-1.6419, accepted=True, E=-5.3597, dE=0.0000 Final refinement results: Wr=7.7841, R2=0.9938, Chi2=0.0952 Best structure saved to 0510/cifs/Match_HInO2_205.cif Accepted solution: spg=205, Wr=7.7841, R2=0.9938, Chi2=0.0952, score=-1.6419, E=-5.3597, dE=0.0000, Good fit found for spg=205, but skipping early stop because only 4 structures have been explored [Pair 4/643] vol=79.0 ų, spg=17, dims= 2.250 3.253 10.789: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2c'], ['2d', '2b']] [Pair 5/643] vol=78.5 ų, spg=111, dims= 3.815 5.394: 2 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['2e'], ['1c', '1a'], ['4n']] ID 5-3: * 8 4 111 P-42m 6.25 2e 1c 1a 4n , vol=78.5 ų 0.343, -4.033, 0.083, 0.075 ID 6-5: * 8 4 111 P-42m 6.25 2e 1c 1a 4n , vol=78.5 ų 0.344, -4.033, 0.079, 0.066 ID 7-8: * 8 4 111 P-42m 6.25 2e 1c 1a 4n , vol=78.5 ų 0.343, -4.033, 0.083, 0.075 WP #2: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['1c', '1a'], ['2e'], ['4n']] ID 8-3: * 8 4 111 P-42m 6.25 1c 1a 2e 4n , vol=78.5 ų 0.409, -2.864, 0.041, 0.088 ID 9-5: * 8 4 111 P-42m 6.25 1c 1a 2e 4n , vol=78.5 ų 0.311, -3.685, 0.177, 0.045 ID 10-8: * 8 4 111 P-42m 6.25 1c 1a 2e 4n , vol=78.5 ų 0.409, -2.864, 0.041, 0.088 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 15.5s 2) Structure inference: 1m 49.3s Total: 11m 04.9s Best solution: spg=205, Wr=7.7841, R2=0.9938, Chi2=0.0952, score=-1.6419, E=-5.3597, dE=0.0000, Return best result in spg=205. Best inferred-SG score observed: -1.6419