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B2CCeNi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CCeNi2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9982
Chi20.0232
Rwp/Wr4.108
Statusaccepted
Valid Structures10
Candidates376
Total Time15m 23.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs147
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
91 1 61 556.5 0.0114 150 26 2.311 10.193 4.585 11.908 92 1 61 556.5 0.0114 150 26 2.311 4.585 11.908 10.193 93 1 61 556.5 0.0114 150 26 2.311 11.908 10.193 4.585 94 1 59 428.1 0.0320 210 10 2.313 2.722 21.818 7.208 95 1 59 378.9 0.0189 138 30 2.399 10.193 3.631 10.239 96 2 38 380.4 0.0181 208 22 2.499 10.193 7.265 5.136 97 2 38 378.9 0.0229 262 15 2.565 10.239 3.631 10.193 98 1 59 428.1 0.0320 264 10 2.593 7.208 2.722 21.818 99 2 38 380.4 0.0181 224 22 2.593 10.193 5.136 7.265 100 1 61 555.3 0.0169 174 21 2.627 20.319 5.960 4.585 101 1 61 555.3 0.0169 174 21 2.627 5.960 4.585 20.319 102 1 61 555.3 0.0169 174 21 2.627 4.585 20.319 5.960 103 1 59 428.1 0.0320 294 10 2.737 2.722 7.208 21.818 104 1 59 378.9 0.0189 180 30 2.740 3.631 10.193 10.239 105 1 59 380.6 0.0896 96 16 2.768 10.193 10.290 3.628 106 1 61 555.3 0.0169 174 24 2.800 20.319 4.585 5.960 107 1 61 555.3 0.0169 174 24 2.800 5.960 20.319 4.585 108 1 61 555.3 0.0169 174 24 2.800 4.585 5.960 20.319 109 4 21 378.9 0.0229 332 15 2.888 3.631 10.193 10.239 110 1 59 381.8 0.0627 156 16 3.063 5.136 20.478 3.631 111 4 21 380.4 0.0181 316 22 3.080 5.136 7.265 10.193 112 4 21 381.8 0.0627 192 16 3.398 20.478 5.136 3.631 113 1 61 539.7 0.0458 180 16 3.451 5.136 5.133 20.472 114 1 61 539.7 0.0458 180 16 3.451 5.133 20.472 5.136 115 1 61 539.7 0.0458 180 16 3.451 20.472 5.136 5.133 116 4 119 535.6 0.0353 300 12 3.496 10.212 5.136 117 1 61 540.2 0.0400 180 20 3.634 7.265 3.631 20.478 118 1 61 540.2 0.0400 180 20 3.634 20.478 7.265 3.631 119 1 61 540.2 0.0400 180 20 3.634 3.631 20.478 7.265 120 1 61 540.2 0.0420 180 20 3.707 7.265 20.478 3.631 121 1 61 540.2 0.0420 180 20 3.707 20.478 3.631 7.265 122 1 61 540.2 0.0420 180 20 3.707 3.631 7.265 20.478 123 2 113 539.0 0.0229 430 15 3.921 5.136 20.433 124 1 59 381.8 0.0627 258 16 3.939 5.136 3.631 20.478 125 1 59 381.8 0.0627 270 16 4.029 3.631 5.136 20.478 126 4 62 555.3 0.0166 608 20 4.764 5.960 20.319 4.585 127 2 38 381.8 0.0627 390 16 4.842 3.631 20.478 5.136 128 4 62 555.3 0.0136 608 28 5.171 4.585 20.319 5.960 129 4 62 556.5 0.0168 624 24 5.300 10.193 11.908 4.585 130 2 38 381.8 0.0627 510 16 5.538 3.631 5.136 20.478 131 4 62 555.3 0.0166 848 20 5.626 20.319 5.960 4.585 132 4 62 555.3 0.0166 848 20 5.626 4.585 5.960 20.319 133 4 62 555.3 0.0166 864 20 5.679 5.960 4.585 20.319 134 4 62 556.5 0.0168 736 24 5.756 10.193 4.585 11.908 135 4 62 556.5 0.0168 736 24 5.756 11.908 4.585 10.193 136 4 62 555.3 0.0136 864 29 6.270 20.319 4.585 5.960 137 4 62 556.5 0.0290 640 23 6.534 4.585 10.193 11.908 138 4 62 556.5 0.0290 640 23 6.534 11.908 10.193 4.585 139 4 62 539.7 0.0444 640 22 7.473 5.136 20.472 5.133 140 4 62 568.4 0.0253 848 26 7.644 15.290 3.631 10.239 141 4 62 568.4 0.0431 656 22 7.676 10.239 15.290 3.631 142 4 62 568.4 0.0264 1136 23 8.473 30.716 5.097 3.631 143 4 62 540.2 0.0420 848 23 8.601 3.631 7.265 20.478 144 4 62 539.7 0.0437 880 23 8.897 5.136 5.133 20.472 145 4 62 540.2 0.0400 912 25 9.101 7.265 3.631 20.478 146 4 62 539.7 0.0437 880 26 9.437 20.472 5.133 5.136 147 4 62 568.4 0.0421 1168 24 10.574 5.097 3.631 30.716 [Pair 1/147] vol=134.3 ų, spg=139, dims= 3.631 10.187: 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 7.20 4e 2b 2a 4d , vol=134.3 ų 0.970, -7.175, 0.008, 0.086 4.108, 0.998, 0.023, -0.2, 14.0s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 7.20 4e 2b 2a 4d , vol=134.3 ų 0.970, -7.175, 0.008, 0.093 4.112, 0.998, 0.023, -0.2, 2.0s ID 3-8: * 12 3 139 I4/mmm 7.20 4e 2b 2a 4d , vol=134.3 ų 0.970, -7.175, 0.008, 0.093 4.112, 0.998, 0.023, -0.2, 1.9s ID 4-9: * 12 3 139 I4/mmm 7.20 4e 2b 2a 4d , vol=134.3 ų 0.970, -7.175, 0.008, 0.086 4.108, 0.998, 0.023, -0.2, 1.8s Metrics: Wr=4.1080, R2=0.9982, Chi2=0.0232, score=-0.1505, accepted=True, E=-7.1747, dE=0.0000 Final refinement results: Wr=4.1080, R2=0.9982, Chi2=0.0232 Best structure saved to 0510/cifs/Match_B2CCeNi2_139.cif Accepted solution: spg=139, Wr=4.1080, R2=0.9982, Chi2=0.0232, score=-0.1505, E=-7.1747, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 4 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['2a'], ['4e']] ID 5-4: * 12 3 139 I4/mmm 7.20 4d 2b 2a 4e , vol=134.3 ų 0.624, -6.793, 0.068, 0.093 ID 6-9: * 12 3 139 I4/mmm 7.20 4d 2b 2a 4e , vol=134.3 ų 0.624, -6.793, 0.068, 0.093 Accepted solution: spg=139, Wr=4.1080, R2=0.9982, Chi2=0.0232, score=-0.1505, E=-7.1747, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored [Pair 2/147] vol=134.4 ų, spg=58, dims= 3.633 3.631 10.188: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['2a'], ['4g']] [Pair 3/147] vol=134.3 ų, spg=136, dims= 3.631 10.187: 2 WP choices. WP #1: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4d'], ['2a'], ['2b'], ['4f']] WP #2: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4f'], ['2a'], ['2b'], ['4d']] [Pair 4/147] vol=134.3 ų, spg=119, dims= 3.631 10.187: 2 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=4, wyckoff=[['4e'], ['2a'], ['2d'], ['4f']] ID 7-3: * 12 4 119 I-4m2 7.20 4e 2a 2d 4f , vol=134.3 ų 0.652, -5.861, 0.257, 0.088 ID 8-5: * 12 4 119 I-4m2 7.20 4e 2a 2d 4f , vol=134.3 ų 0.639, -6.343, 0.172, 0.091 ID 9-6: * 12 4 119 I-4m2 7.20 4e 2a 2d 4f , vol=134.3 ų 0.646, -5.861, 0.255, 0.141 ID 10-7: * 12 4 119 I-4m2 7.20 4e 2a 2d 4f , vol=134.3 ų 0.646, -5.861, 0.255, 0.141 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: 13m 32.1s 2) Structure inference: 1m 51.7s Total: 15m 23.8s Best solution: spg=139, Wr=4.1080, R2=0.9982, Chi2=0.0232, score=-0.1505, E=-7.1747, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.1505