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LiRh2Si2_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiRh2Si2
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9988
Chi20.0176
Rwp/Wr3.4398
Statusaccepted
Valid Structures21
Candidates271
Total Time31m 59.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs112
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
72 1 96 275.3 0.0094 49 13 0.286 9.966 2.772 73 1 92 275.3 0.0094 49 13 0.286 9.966 2.772 74 2 59 275.6 0.0013 166 20 0.292 2.772 9.979 9.966 75 1 31 275.6 0.0013 180 20 0.304 2.772 9.966 9.979 76 3 57 275.6 0.0013 234 16 0.312 9.979 9.966 2.772 77 5 62 550.6 0.0002 650 12 0.323 5.543 9.967 9.966 78 5 62 550.6 0.0002 770 12 0.351 9.967 5.543 9.966 79 5 62 275.6 0.0013 382 14 0.374 9.966 2.772 9.979 80 1 137 550.5 0.0037 80 15 0.383 14.094 2.772 81 5 62 550.8 0.0002 830 14 0.398 14.095 7.046 5.546 82 5 62 550.8 0.0002 890 14 0.412 14.095 5.546 7.046 83 5 62 550.8 0.0002 890 14 0.412 7.046 5.546 14.095 84 1 64 1100.6 0.0005 193 22 0.437 5.543 19.922 9.966 85 1 135 550.5 0.0037 140 15 0.507 14.094 2.772 86 2 60 579.0 0.0030 248 15 0.634 9.966 2.916 19.922 87 1 64 910.4 0.0045 190 14 0.792 4.573 19.979 9.966 88 2 141 1211.5 0.0046 182 11 0.807 19.932 3.050 89 2 63 484.7 0.0218 300 6 0.930 2.441 19.922 9.966 90 2 141 969.9 0.0179 172 7 0.985 19.932 2.441 91 2 60 484.7 0.0173 316 9 1.040 2.441 19.922 9.966 92 2 60 579.0 0.0074 316 18 1.115 2.916 19.922 9.966 93 5 62 579.0 0.0030 930 17 1.302 19.922 9.966 2.916 94 2 60 487.3 0.0701 256 9 1.644 9.959 2.441 20.043 95 4 63 910.4 0.0043 756 17 1.702 4.573 19.979 9.966 96 4 64 487.3 0.0749 490 5 1.810 2.441 20.043 9.959 97 2 63 579.0 0.0471 300 11 1.813 2.916 19.922 9.966 98 5 62 484.7 0.0173 930 11 1.955 19.922 9.966 2.441 99 4 64 579.0 0.0471 472 9 2.076 2.916 19.922 9.966 100 5 62 579.0 0.0074 1140 21 2.278 19.922 2.916 9.966 101 5 62 579.0 0.0074 1140 24 2.428 9.966 2.916 19.922 102 5 62 484.7 0.0173 1140 15 2.499 9.966 2.441 19.922 103 1 64 1219.0 0.0506 257 14 2.801 9.966 30.066 4.068 104 4 63 874.0 0.0358 522 13 2.845 7.847 7.051 15.796 105 4 63 874.0 0.0445 522 12 2.989 7.051 7.847 15.796 106 4 63 874.0 0.0452 426 15 3.015 15.796 7.847 7.051 107 5 62 483.3 0.0337 1140 16 3.360 19.864 2.442 9.966 108 4 63 834.1 0.0536 438 17 3.390 11.101 7.539 9.966 109 4 63 863.0 0.0443 498 17 3.407 11.518 3.770 19.877 110 4 63 709.7 0.0572 750 11 3.429 3.583 19.877 9.966 111 4 63 874.0 0.0452 618 15 3.631 7.847 15.796 7.051 112 4 63 863.0 0.0702 690 13 4.252 3.770 11.518 19.877 [Pair 1/112] vol=137.6 ų, spg=123, dims= 7.047 2.772: 2 WP choices. WP #1: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2g'], ['2g', '1c', '1b'], ['2h', '2h']] WP #2: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2g'], ['2h', '2h'], ['2g', '1c', '1b']] [Pair 2/112] vol=137.6 ų, spg=115, dims= 7.047 2.772: 2 WP choices. WP #1: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g'], ['2g', '1d', '1c'], ['4k']] WP #2: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g'], ['4k'], ['2g', '1d', '1c']] ID 1-6: * 10 6 115 P-4m2 6.49 2g 4k 2g 1d 1c , vol=137.6 ų 0.155, -1.152, 0.007, 0.059 ID 2-12: * 10 6 115 P-4m2 6.49 2g 4k 2g 1d 1c , vol=137.6 ų 0.155, -1.152, 0.007, 0.059 [Pair 3/112] vol=137.6 ų, spg=83, dims= 7.047 2.772: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['1b', '1a'], ['4j'], ['4j']] ID 3-1: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.590, -5.005, 0.119, 0.069 ID 4-3: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.584, -5.005, 0.120, 0.088 ID 5-4: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.736, -5.205, 0.046, 0.064 70.913, 0.483, 7.478, -29.1, 9.2s [best-energy-ok] ID 6-11: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.745, -5.205, 0.062, 0.085 70.784, 0.485, 7.451, -29.1, 1.7s [best-energy-ok] ID 7-12: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.584, -5.006, 0.118, 0.071 ID 8-15: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.745, -5.205, 0.063, 0.072 70.771, 0.485, 7.449, -29.1, 1.6s [best-energy-ok] ID 9-17: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.585, -5.005, 0.119, 0.077 ID 10-20: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.736, -5.199, 0.064, 0.247 70.512, 0.489, 7.394, -29.0, 2.1s [best-energy-ok] ID 11-22: * 10 6 83 P4/m 6.49 1b 1a 4j 4j , vol=137.6 ų 0.746, -5.205, 0.064, 0.134 69.252, 0.507, 7.132, -28.4, 2.0s [best-energy-ok] Metrics: Wr=69.2519, R2=0.5070, Chi2=7.1322, score=-28.3667, accepted=False, E=-5.2048, dE=0.0003 Final refinement results: Wr=69.2519, R2=0.5070, Chi2=7.1322 Best structure saved to 0510/cifs/Match_LiRh2Si2_83.cif [Pair 4/112] vol=137.6 ų, spg=99, dims= 7.047 2.772: 2 WP choices. WP #1: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a'], ['1a', '1a', '1a', '1a'], ['1b', '1b', '1b', '1b']] WP #2: spg=99, count=2, dof=8, n_wps=8, wyckoff=[['1b', '1a'], ['2c', '1b', '1b'], ['2c', '1a', '1a']] [Pair 5/112] vol=137.6 ų, spg=127, dims= 7.047 2.772: 3 WP choices. WP #1: spg=127, count=12, dof=2, n_wps=3, wyckoff=[['2a'], ['4h'], ['4g']] ID 12-1: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.983, -6.252, 0.001, 0.040 3.442, 0.999, 0.018, 0.1, 2.1s [best-energy-ok] ID 13-3: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.983, -6.252, 0.001, 0.019 3.442, 0.999, 0.018, 0.1, 2.1s [best-energy-ok] ID 14-4: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.985, -6.251, 0.001, 0.117 3.440, 0.999, 0.018, 0.1, 1.9s [best-energy-ok] ID 15-5: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.983, -6.252, 0.001, 0.040 3.442, 0.999, 0.018, 0.1, 2.3s ID 16-6: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.984, -6.252, 0.002, 0.035 3.442, 0.999, 0.018, 0.1, 2.2s ID 17-8: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.983, -6.252, 0.001, 0.019 3.442, 0.999, 0.018, 0.1, 2.1s ID 18-9: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.985, -6.248, 0.004, 0.155 3.440, 0.999, 0.018, 0.1, 2.1s [best-energy-ok] ID 19-11: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.982, -6.252, 0.001, 0.070 3.442, 0.999, 0.018, 0.1, 2.1s ID 20-12: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.983, -6.252, 0.001, 0.019 3.442, 0.999, 0.018, 0.1, 1.9s ID 21-13: * 10 4 127 P4/mbm 6.49 2a 4h 4g , vol=137.6 ų 0.982, -6.252, 0.000, 0.067 3.444, 0.999, 0.018, 0.1, 1.9s Metrics: Wr=3.4398, R2=0.9988, Chi2=0.0176, score=0.1187, accepted=True, E=-6.2480, dE=0.0045 Early stop: excellent solution found. Final refinement results: Wr=3.4398, R2=0.9988, Chi2=0.0176 Best structure saved to 0510/cifs/Match_LiRh2Si2_127.cif Accepted solution: spg=127, Wr=3.4398, R2=0.9988, Chi2=0.0176, score=0.1187, E=-6.2480, dE=0.0045, Good fit found early: spg=127, R2=0.9988, Chi2=0.0176, dE_global=0.0045. Stopping search after pair 5/112 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 19.5s 2) Structure inference: 18m 40.0s Total: 31m 59.5s Best solution: spg=127, Wr=3.4398, R2=0.9988, Chi2=0.0176, score=0.1187, E=-6.2480, dE=0.0045, Return best result in spg=127. Best inferred-SG score observed: 0.1187