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Au2CaSi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAu2CaSi2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9989
Chi20.0168
Rwp/Wr3.2181
Statusaccepted
Valid Structures10
Candidates291
Total Time8m 33.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs119
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
65 1 96 388.4 0.0003 60 21 0.108 4.382 20.225 66 1 92 388.4 0.0003 60 21 0.108 4.382 20.225 67 3 55 388.4 0.0004 240 4 0.111 6.200 10.113 6.196 68 3 55 388.4 0.0004 240 4 0.111 10.113 6.200 6.196 69 4 38 388.4 0.0004 244 4 0.112 10.113 6.200 6.196 70 1 68 777.4 0.0004 52 9 0.112 10.113 8.764 8.771 71 1 68 777.4 0.0004 52 9 0.112 8.764 10.113 8.771 72 1 68 777.4 0.0004 52 9 0.112 8.764 8.771 10.113 73 1 141 776.8 0.0003 52 13 0.113 6.197 20.225 74 4 38 388.4 0.0004 268 4 0.117 6.200 10.113 6.196 75 5 62 388.4 0.0004 272 4 0.118 6.200 10.113 6.196 76 1 140 776.8 0.0003 58 13 0.119 6.197 20.225 77 2 99 194.2 0.0003 180 18 0.121 4.382 10.113 78 10 63 388.4 0.0004 288 4 0.122 10.113 6.200 6.196 79 10 63 388.4 0.0004 296 4 0.123 6.200 6.196 10.113 80 4 38 388.4 0.0004 324 4 0.129 6.200 6.196 10.113 81 2 127 388.4 0.0003 76 27 0.130 6.197 10.113 82 1 122 776.8 0.0003 70 13 0.131 6.197 20.225 83 5 62 388.4 0.0004 348 4 0.134 6.200 6.196 10.113 84 5 62 388.4 0.0004 348 4 0.134 10.113 6.200 6.196 85 1 135 776.9 0.0003 80 14 0.136 8.765 10.113 86 2 137 388.4 0.0003 96 21 0.136 4.382 20.225 87 10 63 388.4 0.0004 384 4 0.140 6.200 10.113 6.196 88 2 115 388.4 0.0003 108 27 0.155 6.197 10.113 89 2 105 388.4 0.0003 148 21 0.171 6.197 10.113 90 2 115 388.4 0.0003 152 21 0.171 4.382 20.225 91 2 129 388.4 0.0003 140 27 0.176 6.197 10.113 92 1 61 777.4 0.0004 130 9 0.177 10.113 8.764 8.771 93 1 61 777.4 0.0004 130 9 0.177 8.764 10.113 8.771 94 1 61 777.4 0.0004 130 9 0.177 8.764 8.771 10.113 95 1 137 776.9 0.0003 90 26 0.193 8.765 10.113 96 2 63 777.4 0.0004 160 9 0.196 10.113 8.764 8.771 97 6 136 388.4 0.0003 180 27 0.200 6.197 10.113 98 2 63 777.4 0.0004 176 9 0.206 8.764 8.771 10.113 99 2 63 777.4 0.0004 184 9 0.211 8.764 10.113 8.771 100 2 105 388.4 0.0003 232 21 0.211 4.382 20.225 101 2 129 388.4 0.0003 280 21 0.232 4.382 20.225 102 2 60 777.4 0.0004 240 9 0.240 10.113 8.764 8.771 103 2 60 777.4 0.0004 240 9 0.240 8.764 8.771 10.113 104 2 60 777.4 0.0004 248 9 0.244 8.764 10.113 8.771 105 4 64 777.4 0.0004 276 9 0.258 10.113 8.764 8.771 106 4 64 777.4 0.0004 300 9 0.269 8.764 8.771 10.113 107 4 64 777.4 0.0004 308 9 0.272 8.764 10.113 8.771 108 1 135 777.4 0.0010 60 28 0.277 6.200 20.225 109 1 176 587.3 0.0013 100 23 0.321 10.115 6.628 110 4 63 1165.3 0.0004 468 7 0.340 18.587 6.200 10.113 111 4 63 1165.3 0.0004 516 7 0.357 18.587 10.113 6.200 112 4 63 1165.3 0.0004 564 7 0.373 10.113 6.200 18.587 113 4 63 1165.3 0.0004 660 7 0.403 6.200 10.113 18.587 114 1 137 777.4 0.0010 130 28 0.407 6.200 20.225 115 4 63 1165.3 0.0004 708 7 0.418 10.113 18.587 6.200 116 5 62 777.4 0.0004 740 9 0.422 8.764 10.113 8.771 117 4 63 1165.3 0.0004 756 7 0.432 6.200 18.587 10.113 118 5 62 777.4 0.0004 800 9 0.439 10.113 8.764 8.771 119 5 62 777.4 0.0004 800 9 0.439 8.764 8.771 10.113 [Pair 1/119] vol=388.4 ų, spg=69, dims= 6.200 10.113 6.196: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 1-3: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.969, -3.080, 0.106, 0.055 16.597, 0.972, 0.446, -5.3, 12.5s [best-energy-ok] ID 2-6: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.969, -3.080, 0.106, 0.055 16.597, 0.972, 0.446, -5.3, 2.9s [best-energy-ok] Metrics: Wr=16.5972, R2=0.9717, Chi2=0.4458, score=-5.2705, accepted=False, E=-3.0803, dE=0.0000 Final refinement results: Wr=16.5972, R2=0.9717, Chi2=0.4458 Best structure saved to 0510/cifs/Match_Au2CaSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-3: * 20 4 69 Fmmm 8.38 8i 4a 8f , vol=388.4 ų 0.882, -2.023, 0.178, 0.079 50.073, 0.743, 4.057, -19.7, 16.0s ID 4-6: * 20 4 69 Fmmm 8.38 8i 4a 8f , vol=388.4 ų 0.882, -2.023, 0.178, 0.079 50.073, 0.743, 4.057, -19.7, 16.2s [Pair 2/119] vol=388.4 ų, spg=69, dims= 10.113 6.200 6.196: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 5-3: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.969, -3.080, 0.106, 0.055 16.597, 0.972, 0.446, -5.3, 2.8s [best-energy-ok] ID 6-6: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.969, -3.080, 0.106, 0.055 16.597, 0.972, 0.446, -5.3, 2.7s Metrics: Wr=16.5972, R2=0.9717, Chi2=0.4458, score=-5.2705, accepted=False, E=-3.0803, dE=0.0000 Final refinement results: Wr=16.5972, R2=0.9717, Chi2=0.4458 Best structure saved to 0510/cifs/Match_Au2CaSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 7-3: * 20 4 69 Fmmm 8.38 8i 4a 8f , vol=388.4 ų 0.882, -2.023, 0.178, 0.079 50.073, 0.743, 4.057, -19.7, 15.9s ID 8-6: * 20 4 69 Fmmm 8.38 8i 4a 8f , vol=388.4 ų 0.882, -2.023, 0.178, 0.079 50.073, 0.743, 4.057, -19.7, 15.8s [Pair 3/119] vol=388.4 ų, spg=69, dims= 6.200 6.196 10.113: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 9-5: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.987, -4.358, 0.000, 0.027 3.218, 0.999, 0.017, 0.2, 1.7s [best-energy-ok] ID 10-8: * 20 4 69 Fmmm 8.38 8f 4a 8i , vol=388.4 ų 0.987, -4.358, 0.000, 0.027 3.218, 0.999, 0.017, 0.2, 1.8s Metrics: Wr=3.2181, R2=0.9989, Chi2=0.0168, score=0.2078, accepted=True, E=-4.3582, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2181, R2=0.9989, Chi2=0.0168 Best structure saved to 0510/cifs/Match_Au2CaSi2_69.cif Accepted solution: spg=69, Wr=3.2181, R2=0.9989, Chi2=0.0168, score=0.2078, E=-4.3582, dE=0.0000, Good fit found early: spg=69, R2=0.9989, Chi2=0.0168, dE_global=0.0000. Stopping search after pair 3/119 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 46.3s 2) Structure inference: 2m 47.0s Total: 8m 33.3s Best solution: spg=69, Wr=3.2181, R2=0.9989, Chi2=0.0168, score=0.2078, E=-4.3582, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: 0.2078