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LaP2Rh2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLaP2Rh2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9989
Chi20.0272
Rwp/Wr3.3121
Statusaccepted
Valid Structures14
Candidates254
Total Time31m 14.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs119
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
80 2 59 345.6 0.0185 155 24 0.803 4.221 19.399 4.221 81 1 64 1382.3 0.0059 159 16 0.849 19.399 11.938 5.969 82 2 63 691.1 0.0255 128 14 0.908 19.399 8.441 4.221 83 1 64 1382.3 0.0059 191 16 0.931 11.938 19.399 5.969 84 1 28 345.6 0.0185 214 24 0.943 4.221 4.221 19.399 85 1 31 345.6 0.0185 230 24 0.978 4.221 4.221 19.399 86 1 31 345.6 0.0185 230 24 0.978 4.221 19.399 4.221 87 1 26 345.6 0.0185 230 24 0.978 4.221 4.221 19.399 88 1 61 691.1 0.0157 155 23 1.041 19.399 8.441 4.221 89 1 61 691.1 0.0157 155 23 1.041 8.441 4.221 19.399 90 1 61 691.1 0.0157 155 23 1.041 4.221 19.399 8.441 91 2 25 345.6 0.0185 264 24 1.048 19.399 4.221 4.221 92 2 59 345.6 0.0185 275 24 1.069 4.221 4.221 19.399 93 2 25 366.5 0.0250 208 25 1.101 9.700 12.662 2.984 94 1 61 691.1 0.0163 155 25 1.101 19.399 4.221 8.441 95 1 61 691.1 0.0163 155 25 1.101 8.441 19.399 4.221 96 1 61 691.1 0.0163 155 25 1.101 4.221 8.441 19.399 97 4 64 691.1 0.0255 238 11 1.108 19.399 8.441 4.221 98 2 25 366.5 0.0250 292 25 1.304 2.984 12.662 9.700 99 2 25 345.6 0.0185 444 24 1.358 4.221 4.221 19.399 100 2 25 366.5 0.0250 328 25 1.382 9.700 2.984 12.662 101 5 62 345.6 0.0185 491 24 1.429 19.399 4.221 4.221 102 2 60 691.1 0.0160 280 24 1.437 19.399 8.441 4.221 103 2 60 691.1 0.0163 264 26 1.464 19.399 4.221 8.441 104 2 60 691.1 0.0161 264 27 1.483 8.441 4.221 19.399 105 2 60 691.1 0.0163 280 27 1.536 4.221 8.441 19.399 106 4 63 974.9 0.0177 540 10 1.640 8.420 5.969 19.399 107 4 63 1081.3 0.0082 654 15 1.686 7.064 15.823 9.675 108 2 60 691.1 0.0200 324 26 1.760 4.221 19.399 8.441 109 2 60 691.1 0.0207 324 26 1.784 8.441 19.399 4.221 110 4 63 977.4 0.0253 444 12 1.866 19.399 8.441 5.969 111 4 63 977.4 0.0253 708 11 2.264 8.441 19.399 5.969 112 4 63 974.9 0.0332 612 11 2.346 5.969 8.420 19.399 113 4 63 1042.4 0.0214 528 18 2.375 11.932 4.515 19.350 114 4 63 974.9 0.0391 408 16 2.433 19.399 5.969 8.420 115 5 62 691.1 0.0159 670 30 2.474 8.441 19.399 4.221 116 5 62 691.1 0.0160 670 30 2.476 4.221 19.399 8.441 117 4 63 1042.4 0.0214 696 19 2.798 4.515 11.932 19.350 118 4 63 974.9 0.0316 744 17 3.105 5.969 19.399 8.420 119 5 62 691.1 0.0157 1120 29 3.126 8.441 4.221 19.399 [Pair 1/119] vol=172.3 ų, spg=83, dims= 4.221 9.673: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['1b', '1a'], ['4j'], ['4j']] [Pair 2/119] vol=172.3 ų, spg=53, dims= 4.221 9.673 4.220: 2 WP choices. WP #1: spg=53, count=1, dof=3, n_wps=3, wyckoff=[['2a'], ['4h'], ['4e']] WP #2: spg=53, count=1, dof=3, n_wps=3, wyckoff=[['2a'], ['4e'], ['4h']] [Pair 3/119] vol=172.3 ų, spg=59, dims= 4.220 4.221 9.673: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] ID 1-7: * 10 8 59 Pmmn 7.84 2a 4e 4e , vol=172.3 ų 0.928, -5.430, 0.206, 0.126 69.126, 0.506, 11.842, -29.3, 11.3s [best-energy-ok] ID 2-24: * 10 8 59 Pmmn 7.84 2a 4e 4e , vol=172.3 ų 0.926, -5.430, 0.207, 0.081 69.091, 0.506, 11.830, -29.2, 4.2s [best-energy-ok] ID 3-28: * 10 8 59 Pmmn 7.84 2a 4e 4e , vol=172.3 ų 0.812, -5.637, 0.245, 0.082 76.129, 0.400, 14.364, -32.7, 2.5s Metrics: Wr=69.0906, R2=0.5062, Chi2=11.8304, score=-29.2431, accepted=False, E=-5.4305, dE=0.2063 Final refinement results: Wr=69.0906, R2=0.5062, Chi2=11.8304 Best structure saved to 0510/cifs/Match_LaP2Rh2_59.cif [Pair 4/119] vol=172.3 ų, spg=115, dims= 4.221 9.673: 2 WP choices. WP #1: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g'], ['2g', '1d', '1c'], ['4k']] ID 4-12: * 10 6 115 P-4m2 7.84 2g 2g 1d 1c 4k , vol=172.3 ų 0.761, -5.790, 0.248, 0.096 78.675, 0.360, 15.340, -34.0, 15.3s [best-energy-ok] ID 5-15: * 10 6 115 P-4m2 7.84 2g 2g 1d 1c 4k , vol=172.3 ų 0.878, -5.492, 0.183, 0.053 76.583, 0.393, 14.535, -33.0, 3.0s ID 6-24: * 10 6 115 P-4m2 7.84 2g 2g 1d 1c 4k , vol=172.3 ų 0.393, -4.950, 0.298, 0.065 Metrics: Wr=78.6751, R2=0.3597, Chi2=15.3404, score=-33.9986, accepted=False, E=-5.7899, dE=0.0000 Final refinement results: Wr=78.6751, R2=0.3597, Chi2=15.3404 Best structure saved to 0510/cifs/Match_LaP2Rh2_115.cif WP #2: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g'], ['4k'], ['2g', '1d', '1c']] ID 7-3: * 10 6 115 P-4m2 7.84 2g 4k 2g 1d 1c , vol=172.3 ų 0.686, -6.299, 0.049, 0.087 ID 8-4: * 10 6 115 P-4m2 7.84 2g 4k 2g 1d 1c , vol=172.3 ų 0.712, -6.299, 0.051, 0.066 73.586, 0.440, 13.420, -31.5, 15.5s [best-energy-ok] ID 9-20: * 10 6 115 P-4m2 7.84 2g 4k 2g 1d 1c , vol=172.3 ų 0.875, -6.374, 0.115, 0.079 67.721, 0.526, 11.366, -28.6, 1.8s [best-energy-ok] ID 10-21: * 10 6 115 P-4m2 7.84 2g 4k 2g 1d 1c , vol=172.3 ų 0.894, -5.807, 0.122, 0.096 61.741, 0.606, 9.447, -25.7, 1.5s ID 11-30: * 10 6 115 P-4m2 7.84 2g 4k 2g 1d 1c , vol=172.3 ų 0.579, -6.263, 0.064, 0.055 Metrics: Wr=67.7213, R2=0.5256, Chi2=11.3661, score=-28.5734, accepted=False, E=-6.3741, dE=0.0000 Final refinement results: Wr=67.7213, R2=0.5256, Chi2=11.3661 Best structure saved to 0510/cifs/Match_LaP2Rh2_115.cif [Pair 5/119] vol=172.3 ų, spg=129, dims= 4.221 9.673: 2 WP choices. WP #1: spg=129, count=3, dof=4, n_wps=5, wyckoff=[['2b'], ['2c', '2c'], ['2c', '2c']] WP #2: spg=129, count=51, dof=3, n_wps=5, wyckoff=[['2c'], ['2c', '2a'], ['2c', '2b']] ID 12-2: * 10 5 129 P4/nmm 7.84 2c 2c 2a 2c 2b , vol=172.3 ų 0.589, -5.755, 0.270, 0.178 ID 13-8: * 10 5 129 P4/nmm 7.84 2c 2c 2a 2c 2b , vol=172.3 ų 0.990, -7.235, 0.002, 0.068 3.312, 0.999, 0.027, 0.2, 3.7s [best-energy-ok] ID 14-22: * 10 5 129 P4/nmm 7.84 2c 2c 2a 2c 2b , vol=172.3 ų 0.731, -5.571, 0.246, 0.319 Metrics: Wr=3.3121, R2=0.9989, Chi2=0.0272, score=0.1680, accepted=True, E=-7.2349, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3121, R2=0.9989, Chi2=0.0272 Best structure saved to 0510/cifs/Match_LaP2Rh2_129.cif Accepted solution: spg=129, Wr=3.3121, R2=0.9989, Chi2=0.0272, score=0.1680, E=-7.2349, dE=0.0000, Good fit found early: spg=129, R2=0.9989, Chi2=0.0272, dE_global=0.0000. Stopping search after pair 5/119 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 50.9s 2) Structure inference: 20m 23.1s Total: 31m 14.0s Best solution: spg=129, Wr=3.3121, R2=0.9989, Chi2=0.0272, score=0.1680, E=-7.2349, dE=0.0000, Return best result in spg=129. Best inferred-SG score observed: 0.1680