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Mn3Ni4Sb_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMn3Ni4Sb
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9989
Chi20.0173
Rwp/Wr3.275
Statusaccepted
Valid Structures10
Candidates149
Total Time10m 56.5s
Search Details
Phase 1 SGs125
Phase 2 Pairs112
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
52 2 59 162.6 0.0243 194 12 0.563 3.629 2.136 20.977 53 2 59 162.6 0.0243 196 12 0.566 2.136 3.629 20.977 54 2 51 162.6 0.0228 192 13 0.567 2.136 3.629 20.977 55 1 31 175.9 0.0301 138 14 0.579 3.629 20.977 2.311 56 1 47 199.7 0.0223 140 16 0.586 2.622 3.629 20.986 57 1 47 199.7 0.0223 140 16 0.586 3.629 2.622 20.986 58 1 31 175.9 0.0301 142 14 0.587 2.311 20.977 3.629 59 1 38 451.5 0.0233 73 13 0.588 20.977 7.258 2.965 60 2 51 216.6 0.0094 192 22 0.588 2.844 3.629 20.986 61 2 59 216.6 0.0110 194 19 0.588 3.629 2.844 20.986 62 1 47 175.9 0.0286 140 15 0.590 2.311 3.629 20.977 63 1 47 175.9 0.0286 140 15 0.590 3.629 2.311 20.977 64 2 59 216.6 0.0110 196 19 0.591 2.844 3.629 20.986 65 2 51 216.6 0.0110 188 20 0.593 3.629 2.844 20.986 66 1 31 199.7 0.0255 138 15 0.596 3.629 20.986 2.622 67 1 31 199.7 0.0255 142 15 0.604 2.622 20.986 3.629 68 1 25 266.1 0.0051 242 26 0.619 3.496 20.977 3.629 69 2 51 175.9 0.0286 192 13 0.646 2.311 3.629 20.977 70 1 38 451.5 0.0233 93 13 0.663 20.977 2.965 7.258 71 2 51 199.7 0.0227 192 15 0.670 2.622 3.629 20.986 72 1 25 340.3 0.0196 228 8 0.675 7.258 20.977 2.235 73 2 51 175.9 0.0301 188 14 0.675 3.629 2.311 20.977 74 2 59 175.9 0.0301 194 14 0.686 3.629 2.311 20.977 75 2 59 175.9 0.0301 196 14 0.690 2.311 3.629 20.977 76 1 25 266.1 0.0051 310 26 0.701 3.496 3.629 20.977 77 2 59 199.7 0.0255 194 15 0.706 3.629 2.622 20.986 78 2 59 199.7 0.0255 196 15 0.710 2.622 3.629 20.986 79 2 51 199.7 0.0253 188 16 0.714 3.629 2.622 20.986 80 1 25 162.6 0.0228 320 13 0.732 2.136 3.629 20.977 81 2 26 162.6 0.0228 333 13 0.746 3.629 20.977 2.136 82 2 26 162.6 0.0243 347 12 0.753 2.136 20.977 3.629 83 1 25 216.6 0.0094 320 22 0.759 2.844 3.629 20.986 84 1 25 340.3 0.0196 298 8 0.771 2.235 20.977 7.258 85 1 25 340.3 0.0196 300 8 0.774 7.258 2.235 20.977 86 2 51 238.1 0.0354 107 23 0.800 3.127 20.986 3.629 87 2 26 216.6 0.0110 347 20 0.806 2.844 20.986 3.629 88 2 26 238.1 0.0354 110 23 0.811 20.986 3.629 3.127 89 1 25 319.5 0.0074 242 28 0.820 4.197 20.977 3.629 90 2 26 199.7 0.0227 333 15 0.882 3.629 20.986 2.622 91 1 25 199.7 0.0223 320 16 0.886 2.622 3.629 20.986 92 1 25 175.9 0.0286 320 15 0.891 2.311 3.629 20.977 93 1 47 238.1 0.0354 140 23 0.915 3.127 3.629 20.986 94 1 47 238.1 0.0354 140 23 0.915 3.629 3.127 20.986 95 2 26 175.9 0.0301 347 14 0.918 2.311 20.977 3.629 96 1 31 238.1 0.0354 144 23 0.928 3.127 20.986 3.629 97 1 31 238.1 0.0354 144 23 0.928 3.629 20.986 3.127 98 1 25 319.5 0.0074 310 28 0.928 4.197 3.629 20.977 99 2 26 199.7 0.0253 347 16 0.971 2.622 20.986 3.629 100 1 57 399.3 0.0242 158 21 1.036 20.986 3.629 5.243 101 1 57 418.1 0.0247 152 22 1.070 20.986 2.745 7.258 102 2 51 238.1 0.0354 192 23 1.071 3.127 3.629 20.986 103 2 51 238.1 0.0354 192 23 1.071 3.629 3.127 20.986 104 2 59 238.1 0.0354 198 23 1.088 3.127 3.629 20.986 105 2 59 238.1 0.0354 198 23 1.088 3.629 3.127 20.986 106 1 57 451.5 0.0230 152 23 1.105 20.977 2.965 7.258 107 1 57 418.1 0.0214 182 24 1.152 20.986 7.258 2.745 108 1 57 451.5 0.0219 182 24 1.209 20.977 7.258 2.965 109 1 25 238.1 0.0354 320 23 1.383 3.127 3.629 20.986 110 2 26 238.1 0.0354 348 23 1.442 3.127 20.986 3.629 111 1 39 836.2 0.0266 250 22 2.000 20.986 7.258 5.490 112 1 39 836.2 0.0266 262 22 2.048 20.986 5.490 7.258 [Pair 1/112] vol=318.5 ų, spg=166, dims= 4.187 20.977: 3 WP choices. WP #1: spg=166, count=16, dof=3, n_wps=5, wyckoff=[['6c', '3b'], ['6c', '6c'], ['3a']] ID 1-8: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.635, -1.817, 0.209, 0.045 ID 2-19: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.986, -6.904, 0.002, 0.090 3.275, 0.999, 0.017, 0.2, 10.9s [best-energy-ok] ID 3-43: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.986, -6.904, 0.002, 0.132 3.275, 0.999, 0.017, 0.2, 3.1s [best-energy-ok] ID 4-45: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.986, -6.905, 0.002, 0.100 3.275, 0.999, 0.017, 0.2, 2.8s ID 5-59: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.986, -6.904, 0.002, 0.132 3.275, 0.999, 0.017, 0.2, 2.4s ID 6-60: * 24 5 166 R-3m 8.16 6c 3b 6c 6c 3a , vol=318.5 ų 0.986, -6.905, 0.002, 0.093 3.275, 0.999, 0.017, 0.2, 2.5s Metrics: Wr=3.2750, R2=0.9989, Chi2=0.0173, score=0.1849, accepted=True, E=-6.9041, dE=0.0005 Final refinement results: Wr=3.2750, R2=0.9989, Chi2=0.0173 Best structure saved to 0510/cifs/Match_Mn3Ni4Sb_166.cif Accepted solution: spg=166, Wr=3.2750, R2=0.9989, Chi2=0.0173, score=0.1849, E=-6.9041, dE=0.0005, Good fit found for spg=166, but skipping early stop because only 6 structures have been explored WP #2: spg=166, count=1, dof=0, n_wps=4, wyckoff=[['9e'], ['9d', '3b'], ['3a']] Accepted solution: spg=166, Wr=3.2750, R2=0.9989, Chi2=0.0173, score=0.1849, E=-6.9041, dE=0.0005, Good fit found for spg=166, but skipping early stop because only 6 structures have been explored WP #3: spg=166, count=2, dof=0, n_wps=4, wyckoff=[['9d'], ['9e', '3b'], ['3a']] Accepted solution: spg=166, Wr=3.2750, R2=0.9989, Chi2=0.0173, score=0.1849, E=-6.9041, dE=0.0005, Good fit found for spg=166, but skipping early stop because only 6 structures have been explored [Pair 2/112] vol=318.5 ų, spg=146, dims= 4.187 20.977: 1 WP choices. WP #1: spg=146, count=4, dof=8, n_wps=4, wyckoff=[['9b'], ['9b', '3a'], ['3a']] ID 7-1: * 24 10 146 R3 8.16 9b 9b 3a 3a , vol=318.5 ų 0.238, -6.762, 0.011, 0.093 ID 8-4: * 24 10 146 R3 8.16 9b 9b 3a 3a , vol=318.5 ų 0.395, -6.201, 0.117, 0.045 ID 9-5: * 24 10 146 R3 8.16 9b 9b 3a 3a , vol=318.5 ų 0.160, -6.762, 0.010, 0.089 ID 10-14: * 24 10 146 R3 8.16 9b 9b 3a 3a , vol=318.5 ų 0.497, -6.612, 0.006, 0.069 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: 7m 21.4s 2) Structure inference: 3m 35.0s Total: 10m 56.5s Best solution: spg=166, Wr=3.2750, R2=0.9989, Chi2=0.0173, score=0.1849, E=-6.9041, dE=0.0005, Return best result in spg=166. Best inferred-SG score observed: 0.1849