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B2CEuNi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CEuNi2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9984
Chi20.0227
Rwp/Wr3.978
Statusaccepted
Valid Structures10
Candidates423
Total Time14m 51.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs147
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
80 1 61 540.2 0.0072 180 18 1.189 3.665 20.093 7.335 81 1 61 541.5 0.0060 180 21 1.191 20.142 5.185 5.186 82 1 61 541.5 0.0060 180 21 1.191 5.186 20.142 5.185 83 1 61 541.5 0.0060 180 21 1.191 5.185 5.186 20.142 84 1 64 543.4 0.0440 74 10 1.203 20.215 7.335 3.665 85 1 36 280.7 0.0971 60 17 1.367 10.067 6.049 4.610 86 1 36 280.7 0.0971 68 17 1.455 6.049 10.067 4.610 87 1 61 561.5 0.0092 150 26 1.459 6.049 10.067 9.221 88 1 61 561.5 0.0092 150 26 1.459 10.067 9.221 6.049 89 1 61 561.5 0.0092 150 26 1.459 9.221 6.049 10.067 90 2 113 541.4 0.0042 430 18 1.485 5.186 20.134 91 4 62 541.4 0.0027 640 18 1.509 5.182 10.067 10.378 92 4 62 541.4 0.0027 640 18 1.509 10.067 10.378 5.182 93 1 61 561.5 0.0097 150 28 1.540 10.067 6.049 9.221 94 1 61 561.5 0.0097 150 28 1.540 6.049 9.221 10.067 95 1 61 561.5 0.0097 150 28 1.540 9.221 10.067 6.049 96 2 38 409.2 0.0226 206 14 1.557 10.368 10.067 3.920 97 4 62 541.4 0.0027 720 18 1.601 10.067 5.182 10.378 98 4 65 280.7 0.0971 96 17 1.729 10.067 6.049 4.610 99 2 38 409.2 0.0226 262 14 1.756 10.368 3.920 10.067 100 1 19 280.7 0.0971 120 17 1.933 10.067 6.049 4.610 101 1 29 280.7 0.0971 120 17 1.933 10.067 6.049 4.610 102 1 29 280.7 0.0971 120 17 1.933 6.049 10.067 4.610 103 4 21 409.2 0.0226 332 14 1.977 3.920 10.067 10.368 104 4 62 541.5 0.0054 880 16 2.226 5.185 5.186 20.142 105 4 65 280.7 0.0971 160 17 2.232 6.049 10.067 4.610 106 1 61 563.2 0.0249 180 24 2.292 6.046 20.215 4.608 107 1 61 563.2 0.0249 180 24 2.292 4.608 6.046 20.215 108 1 61 563.2 0.0249 180 24 2.292 20.215 4.608 6.046 109 4 62 540.2 0.0058 640 23 2.311 7.335 20.093 3.665 110 4 35 280.7 0.0971 176 17 2.341 10.067 6.049 4.610 111 4 62 540.2 0.0072 640 20 2.357 3.665 20.093 7.335 112 1 59 409.2 0.0932 138 16 2.392 10.368 3.920 10.067 113 4 62 541.5 0.0052 640 27 2.404 5.186 20.142 5.185 114 4 35 280.7 0.0971 208 17 2.544 6.049 10.067 4.610 115 1 61 563.2 0.0361 180 22 2.551 6.046 4.608 20.215 116 1 61 563.2 0.0361 180 22 2.551 4.608 20.215 6.046 117 1 61 563.2 0.0361 180 22 2.551 20.215 6.046 4.608 118 1 59 409.2 0.0932 180 16 2.732 3.920 10.368 10.067 119 4 62 280.7 0.0971 240 17 2.733 4.610 10.067 6.049 120 4 62 540.2 0.0058 912 25 2.872 7.335 3.665 20.093 121 4 62 541.5 0.0053 880 29 2.939 20.142 5.186 5.185 122 4 38 280.7 0.0971 296 17 3.035 4.610 10.067 6.049 123 4 62 280.7 0.0971 304 17 3.076 4.610 6.049 10.067 124 4 62 280.7 0.0971 336 17 3.234 10.067 4.610 6.049 125 4 62 280.7 0.0971 336 17 3.234 6.049 4.610 10.067 126 4 38 280.7 0.0971 376 17 3.421 4.610 6.049 10.067 127 6 40 280.7 0.0971 444 17 3.718 4.610 10.067 6.049 128 2 38 409.2 0.0654 360 20 3.725 3.920 10.368 10.067 129 15 63 280.7 0.0971 468 17 3.817 10.067 6.049 4.610 130 6 40 280.7 0.0971 468 17 3.817 4.610 6.049 10.067 131 4 62 567.4 0.0251 784 18 4.200 2.592 13.473 16.244 132 15 63 280.7 0.0971 652 17 4.505 6.049 10.067 4.610 133 4 62 563.2 0.0249 640 29 4.735 6.046 20.215 4.608 134 4 62 567.4 0.0251 960 21 5.001 16.244 2.592 13.473 135 4 62 563.2 0.0361 640 28 5.402 4.608 20.215 6.046 136 4 62 574.2 0.0597 656 19 5.608 5.185 11.000 10.067 137 4 62 574.2 0.0597 672 19 5.676 5.185 10.067 11.000 138 4 62 563.2 0.0423 864 20 5.690 4.608 6.046 20.215 139 4 62 563.2 0.0249 896 30 5.695 20.215 4.608 6.046 140 4 62 563.2 0.0423 896 20 5.795 6.046 4.608 20.215 141 4 62 574.2 0.0597 752 19 6.004 10.067 5.185 11.000 142 4 62 574.2 0.0597 752 19 6.004 11.000 5.185 10.067 143 4 62 563.2 0.0361 864 29 6.384 20.215 6.046 4.608 144 4 62 561.5 0.0799 640 21 6.453 6.049 10.067 9.221 145 4 62 561.5 0.0799 640 21 6.453 9.221 10.067 6.049 146 4 62 561.5 0.0799 656 21 6.533 10.067 9.221 6.049 147 4 62 561.5 0.0799 704 21 6.768 10.067 6.049 9.221 [Pair 1/147] vol=135.1 ų, spg=139, dims= 3.665 10.060: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['2a'], ['4d']] ID 1-4: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.973, -7.761, 0.001, 0.138 3.978, 0.998, 0.023, -0.1, 8.6s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.973, -7.761, 0.001, 0.089 3.978, 0.998, 0.023, -0.1, 2.0s [best-energy-ok] ID 3-6: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.955, -5.765, 0.136, 0.087 11.250, 0.987, 0.182, -3.1, 12.2s ID 4-7: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.955, -5.765, 0.136, 0.087 11.250, 0.987, 0.182, -3.1, 12.1s ID 5-8: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.973, -7.761, 0.001, 0.089 3.978, 0.998, 0.023, -0.1, 1.4s ID 6-9: * 12 3 139 I4/mmm 7.45 4e 2b 2a 4d , vol=135.1 ų 0.973, -7.761, 0.001, 0.138 3.978, 0.998, 0.023, -0.1, 1.6s Metrics: Wr=3.9780, R2=0.9984, Chi2=0.0227, score=-0.0982, accepted=True, E=-7.7608, dE=0.0000 Final refinement results: Wr=3.9780, R2=0.9984, Chi2=0.0227 Best structure saved to 0510/cifs/Match_B2CEuNi2_139.cif Accepted solution: spg=139, Wr=3.9780, R2=0.9984, Chi2=0.0227, score=-0.0982, E=-7.7608, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['2a'], ['4e']] ID 7-4: * 12 3 139 I4/mmm 7.45 4d 2b 2a 4e , vol=135.1 ų 0.648, -7.300, 0.081, 0.025 ID 8-6: * 12 3 139 I4/mmm 7.45 4d 2b 2a 4e , vol=135.1 ų 0.642, 0.027, 0.181, 0.069 ID 9-7: * 12 3 139 I4/mmm 7.45 4d 2b 2a 4e , vol=135.1 ų 0.642, 0.027, 0.181, 0.069 ID 10-9: * 12 3 139 I4/mmm 7.45 4d 2b 2a 4e , vol=135.1 ų 0.648, -7.300, 0.081, 0.025 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=139, Wr=3.9780, R2=0.9984, Chi2=0.0227, score=-0.0982, E=-7.7608, dE=0.0000, Good fit found early: spg=139, R2=0.9984, Chi2=0.0227, dE_global=0.0000. Stopping search after pair 1/147 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 08.9s 2) Structure inference: 1m 42.8s Total: 14m 51.6s Best solution: spg=139, Wr=3.9780, R2=0.9984, Chi2=0.0227, score=-0.0982, E=-7.7608, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.0982