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Li5N3Ni3_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi5N3Ni3
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9973
Chi20.023
Rwp/Wr5.052
Statusaccepted
Valid Structures10
Candidates103
Total Time13m 57.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs69
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
7 4 194 256.2 0.0003 72 13 0.056 6.526 6.948 8 1 62 512.5 0.0003 117 5 0.060 6.946 11.303 6.527 9 1 62 512.5 0.0003 117 5 0.060 6.527 11.303 6.946 10 1 59 256.3 0.0007 65 10 0.063 6.949 11.303 3.263 11 2 71 512.5 0.0003 128 5 0.063 11.303 6.946 6.527 12 2 71 512.5 0.0003 128 5 0.063 11.303 6.527 6.946 13 2 71 512.5 0.0003 128 5 0.063 6.946 11.303 6.527 14 2 71 512.5 0.0003 128 5 0.063 6.527 11.303 6.946 15 1 62 512.5 0.0003 137 5 0.065 11.303 6.946 6.527 16 1 62 512.5 0.0003 137 5 0.065 11.303 6.527 6.946 17 1 62 512.5 0.0003 137 5 0.065 6.946 6.527 11.303 18 1 62 512.5 0.0003 137 5 0.065 6.527 6.946 11.303 19 2 25 128.2 0.0013 66 14 0.067 11.303 3.264 3.474 20 2 25 128.2 0.0013 66 14 0.067 11.303 3.474 3.264 21 2 71 512.5 0.0003 158 5 0.070 6.946 6.527 11.303 22 2 71 512.5 0.0003 158 5 0.070 6.527 6.946 11.303 23 2 25 128.2 0.0007 90 19 0.071 5.652 6.949 3.263 24 2 25 128.2 0.0007 94 19 0.072 6.949 3.263 5.652 25 2 25 128.2 0.0007 108 19 0.078 5.652 3.263 6.949 26 2 25 128.2 0.0013 82 18 0.084 6.529 5.652 3.474 27 2 25 128.2 0.0013 94 18 0.090 6.529 3.474 5.652 28 2 25 128.2 0.0013 124 18 0.103 3.474 5.652 6.529 29 2 25 128.2 0.0013 178 14 0.110 3.264 3.474 11.303 30 2 71 662.7 0.0043 136 17 0.380 8.981 11.303 6.529 31 2 71 662.7 0.0043 136 17 0.380 11.303 8.981 6.529 32 1 62 662.7 0.0043 143 17 0.390 6.529 8.981 11.303 33 2 71 662.7 0.0043 148 17 0.396 6.529 11.303 8.981 34 2 71 662.7 0.0043 148 17 0.396 11.303 6.529 8.981 35 1 62 662.7 0.0043 151 17 0.400 8.981 6.529 11.303 36 2 25 190.8 0.0509 82 15 0.402 9.717 5.652 3.474 37 2 71 662.7 0.0043 166 17 0.420 6.529 8.981 11.303 38 2 71 662.7 0.0043 166 17 0.420 8.981 6.529 11.303 39 1 59 324.6 0.0649 59 13 0.459 8.798 6.527 5.652 40 1 59 324.6 0.0649 67 13 0.489 6.527 8.798 5.652 41 2 25 190.8 0.0509 142 15 0.529 3.474 9.717 5.652 42 1 62 450.3 0.0199 115 19 0.561 6.949 8.762 7.396 43 1 62 482.6 0.0174 117 20 0.570 4.755 11.303 8.979 44 2 25 190.8 0.0509 166 15 0.572 3.474 5.652 9.717 45 1 62 450.3 0.0199 123 19 0.580 7.396 6.949 8.762 46 1 62 482.6 0.0174 145 20 0.634 8.979 4.755 11.303 47 1 62 641.9 0.0127 187 30 0.891 19.428 4.755 6.949 48 1 62 598.2 0.0279 129 29 0.961 6.949 8.862 9.714 49 1 62 641.9 0.0277 179 20 0.978 19.428 6.949 4.755 50 1 62 591.9 0.0360 179 18 0.992 19.428 6.949 4.384 51 1 62 641.9 0.0277 187 20 1.000 6.949 4.755 19.428 52 1 62 591.9 0.0360 187 18 1.014 19.428 4.384 6.949 53 1 62 591.9 0.0360 187 18 1.014 6.949 4.384 19.428 54 1 62 748.9 0.0323 138 22 1.033 6.949 11.303 9.535 55 1 62 748.9 0.0323 138 22 1.033 9.535 11.303 6.949 56 1 62 748.9 0.0323 146 22 1.062 6.949 9.535 11.303 57 2 71 598.2 0.0720 128 18 1.113 8.862 9.714 6.949 58 2 71 598.2 0.0720 128 18 1.113 9.714 8.862 6.949 59 2 71 598.2 0.0720 140 18 1.164 6.949 9.714 8.862 60 2 71 598.2 0.0720 140 18 1.164 9.714 6.949 8.862 61 2 71 598.2 0.0720 146 18 1.189 6.949 8.862 9.714 62 2 71 598.2 0.0720 146 18 1.189 8.862 6.949 9.714 63 1 62 763.1 0.0437 186 18 1.241 19.428 6.949 5.652 64 1 62 763.1 0.0437 190 18 1.255 19.428 5.652 6.949 65 1 62 763.1 0.0437 190 18 1.255 6.949 5.652 19.428 66 1 62 646.2 0.0595 131 25 1.269 8.756 11.303 6.529 67 1 62 646.2 0.0597 131 28 1.342 6.529 11.303 8.756 68 1 62 646.2 0.0595 143 27 1.376 11.303 8.756 6.529 69 1 62 646.2 0.0597 151 28 1.441 11.303 6.529 8.756 [Pair 1/69] vol=128.1 ų, spg=189, dims= 6.526 3.474: 2 WP choices. WP #1: spg=189, count=5, dof=3, n_wps=4, wyckoff=[['3g', '2d'], ['3f'], ['3g']] ID 1-4: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.921, -4.492, 0.025, 0.161 12.799, 0.983, 0.148, -3.7, 20.4s [best-energy-ok] ID 2-5: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.917, -4.493, 0.026, 0.087 18.412, 0.964, 0.306, -6.0, 14.3s ID 3-8: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.920, -4.493, 0.024, 0.090 13.650, 0.980, 0.168, -4.0, 15.7s ID 4-9: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.903, -4.412, 0.007, 0.365 9.673, 0.990, 0.084, -2.4, 7.6s [best-energy-ok] ID 5-13: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.889, -3.920, 0.042, 0.099 15.414, 0.975, 0.214, -4.7, 2.5s ID 6-15: * 11 5 189 P-62m 3.28 3g 2d 3f 3g , vol=128.1 ų 0.921, -4.493, 0.025, 0.068 12.907, 0.982, 0.150, -3.7, 12.7s Metrics: Wr=9.6728, R2=0.9901, Chi2=0.0844, score=-2.4009, accepted=True, E=-4.4118, dE=0.0811 Final refinement results: Wr=9.6728, R2=0.9901, Chi2=0.0844 Best structure saved to 0510/cifs/Match_Li5N3Ni3_189.cif Accepted solution: spg=189, Wr=9.6728, R2=0.9901, Chi2=0.0844, score=-2.4009, E=-4.4118, dE=0.0811, Good fit found for spg=189, but skipping early stop because only 6 structures have been explored WP #2: spg=189, count=5, dof=3, n_wps=4, wyckoff=[['3g', '2d'], ['3g'], ['3f']] ID 7-3: * 11 5 189 P-62m 3.28 3g 2d 3g 3f , vol=128.1 ų 0.937, -5.080, 0.001, 0.094 5.052, 0.997, 0.023, -0.5, 2.3s [best-energy-ok] ID 8-5: * 11 5 189 P-62m 3.28 3g 2d 3g 3f , vol=128.1 ų 0.935, -5.078, 0.001, 0.130 5.055, 0.997, 0.023, -0.5, 2.7s ID 9-6: * 11 5 189 P-62m 3.28 3g 2d 3g 3f , vol=128.1 ų 0.935, -5.080, 0.001, 0.069 5.056, 0.997, 0.023, -0.5, 2.1s ID 10-8: * 11 5 189 P-62m 3.28 3g 2d 3g 3f , vol=128.1 ų 0.933, -5.080, 0.001, 0.085 5.056, 0.997, 0.023, -0.5, 2.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.0520, R2=0.9973, Chi2=0.0230, score=-0.5295, accepted=True, E=-5.0797, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=5.0520, R2=0.9973, Chi2=0.0230 Best structure saved to 0510/cifs/Match_Li5N3Ni3_189.cif Accepted solution: spg=189, Wr=5.0520, R2=0.9973, Chi2=0.0230, score=-0.5295, E=-5.0797, dE=0.0003, Good fit found early: spg=189, R2=0.9973, Chi2=0.0230, dE_global=0.0003. Stopping search after pair 1/69 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 18.4s 2) Structure inference: 2m 39.1s Total: 13m 57.4s Best solution: spg=189, Wr=5.0520, R2=0.9973, Chi2=0.0230, score=-0.5295, E=-5.0797, dE=0.0003, Return best result in spg=189. Best inferred-SG score observed: -0.5295