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CeCu4LaSi4_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeCu4LaSi4
Crystal Systemtetragonal
Input SG123
Solved SG65
R20.9987
Chi20.0156
Rwp/Wr3.5597
Statusaccepted
Valid Structures20
Candidates168
Total Time17m 19.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs88
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
45 2 62 667.8 0.0030 442 19 0.650 5.813 5.813 19.761 46 2 62 667.8 0.0030 442 19 0.650 19.761 5.813 5.813 47 2 62 668.0 0.0059 274 19 0.669 9.885 11.624 5.813 48 2 62 668.0 0.0059 274 19 0.669 5.813 11.624 9.885 49 2 62 668.0 0.0059 306 19 0.707 5.813 9.885 11.624 50 2 62 668.0 0.0059 306 19 0.707 11.624 9.885 5.813 51 1 18 364.6 0.0907 96 13 0.729 9.885 12.331 2.991 52 2 62 668.0 0.0059 370 19 0.778 9.885 5.813 11.624 53 2 62 668.0 0.0059 370 19 0.778 11.624 5.813 9.885 54 1 18 364.6 0.0907 110 13 0.780 2.991 12.331 9.885 55 1 18 337.0 0.0616 100 22 0.785 8.913 14.483 2.611 56 1 18 364.6 0.0907 116 13 0.801 2.991 9.885 12.331 57 1 18 337.0 0.0616 112 23 0.849 2.611 14.483 8.913 58 2 62 719.3 0.0077 292 24 0.889 5.813 11.258 10.990 59 2 62 719.3 0.0077 292 24 0.889 10.990 11.258 5.813 60 1 18 369.7 0.0539 134 22 0.903 3.615 26.953 3.795 61 1 18 337.0 0.0572 124 26 0.920 8.913 2.611 14.483 62 1 57 673.8 0.0213 226 17 0.966 22.557 5.813 5.139 63 1 57 673.8 0.0213 226 17 0.966 22.557 5.139 5.813 64 1 57 708.3 0.0130 274 22 1.011 4.111 29.641 5.813 65 2 62 719.3 0.0077 388 24 1.024 11.258 5.813 10.990 66 2 31 364.6 0.0907 222 13 1.109 12.331 2.991 9.885 67 2 31 364.6 0.0907 222 13 1.109 12.331 9.885 2.991 68 2 31 337.0 0.0616 208 22 1.133 14.483 8.913 2.611 69 2 31 364.6 0.0907 270 13 1.223 9.885 2.991 12.331 70 2 31 364.6 0.0907 270 13 1.223 9.885 12.331 2.991 71 1 57 634.6 0.0275 236 25 1.276 18.778 11.626 2.907 72 1 57 634.6 0.0278 236 26 1.304 11.626 18.778 2.907 73 2 62 632.9 0.0290 270 23 1.337 2.907 18.698 11.645 74 2 31 337.0 0.0572 304 26 1.441 8.913 14.483 2.611 75 2 31 364.6 0.0907 382 13 1.454 2.991 9.885 12.331 76 2 31 364.6 0.0907 382 13 1.454 2.991 12.331 9.885 77 2 62 708.3 0.0130 604 22 1.500 29.641 5.813 4.111 78 2 62 708.3 0.0130 620 22 1.520 5.813 4.111 29.641 79 2 31 337.0 0.0616 400 22 1.571 2.611 8.913 14.483 80 2 31 337.0 0.0572 400 26 1.653 2.611 14.483 8.913 81 2 62 708.6 0.0446 324 21 1.762 5.813 9.885 12.331 82 2 62 634.6 0.0398 382 23 1.807 2.907 11.626 18.778 83 2 62 634.6 0.0275 526 23 1.830 11.626 2.907 18.778 84 2 62 634.6 0.0278 526 25 1.911 18.778 2.907 11.626 85 2 62 708.6 0.0446 388 21 1.928 9.885 5.813 12.331 86 4 135 646.8 0.1370 256 15 1.999 15.648 2.642 87 2 62 754.9 0.0365 560 19 2.105 2.585 10.164 28.727 88 2 62 754.9 0.0364 688 21 2.442 10.164 2.585 28.727 [Pair 1/88] vol=333.7 ų, spg=65, dims= 9.870 5.813 5.815: 2 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['2c'], ['8m'], ['2a'], ['4j', '4i']] ID 1-13: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.959, -2.844, 0.271, 0.070 35.901, 0.867, 1.585, -13.4, 7.7s [best-energy-ok] Metrics: Wr=35.9009, R2=0.8674, Chi2=1.5848, score=-13.3763, accepted=False, E=-2.8443, dE=0.0000 Final refinement results: Wr=35.9009, R2=0.8674, Chi2=1.5848 Best structure saved to 0510/cifs/Match_CeCu4LaSi4_65.cif WP #2: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['2c'], ['4j', '4i'], ['2a'], ['8m']] ID 2-3: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.769, -3.551, 0.157, 0.081 64.179, 0.576, 5.065, -25.8, 24.2s [best-energy-ok] ID 3-4: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.772, -3.533, 0.153, 0.098 63.844, 0.581, 5.012, -25.7, 21.8s [best-energy-ok] ID 4-12: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.769, -3.551, 0.157, 0.081 64.179, 0.576, 5.065, -25.8, 23.9s ID 5-14: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.772, -3.533, 0.153, 0.098 63.844, 0.581, 5.012, -25.7, 21.7s ID 6-15: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.772, -3.533, 0.151, 0.049 63.694, 0.583, 4.988, -25.6, 22.9s [best-energy-ok] Metrics: Wr=63.6944, R2=0.5825, Chi2=4.9884, score=-25.6017, accepted=False, E=-3.5332, dE=0.0174 [Pair 2/88] vol=333.7 ų, spg=65, dims= 5.813 5.815 9.870: 2 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['2c'], ['8m'], ['2a'], ['4j', '4i']] ID 7-13: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.959, -2.867, 0.269, 0.087 25.566, 0.933, 0.804, -9.0, 3.3s WP #2: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['2c'], ['4j', '4i'], ['2a'], ['8m']] ID 8-3: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.774, -3.542, 0.145, 0.067 62.284, 0.601, 4.770, -25.0, 7.5s [best-energy-ok] ID 9-4: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.774, -3.542, 0.145, 0.071 62.296, 0.601, 4.772, -25.0, 7.4s ID 10-12: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.774, -3.542, 0.145, 0.067 62.284, 0.601, 4.770, -25.0, 7.4s ID 11-14: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.774, -3.542, 0.145, 0.097 62.284, 0.601, 4.770, -25.0, 7.3s [best-energy-ok] ID 12-15: * 20 6 65 Cmmm 6.43 2c 4j 4i 2a 8m , vol=333.7 ų 0.774, -3.542, 0.145, 0.098 62.283, 0.601, 4.770, -25.0, 7.3s [best-energy-ok] Metrics: Wr=62.2828, R2=0.6008, Chi2=4.7698, score=-24.9659, accepted=False, E=-3.5422, dE=0.0085 Final refinement results: Wr=62.2828, R2=0.6008, Chi2=4.7698 Best structure saved to 0510/cifs/Match_CeCu4LaSi4_65.cif [Pair 3/88] vol=333.7 ų, spg=65, dims= 5.813 9.870 5.815: 2 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['2c'], ['8m'], ['2a'], ['4j', '4i']] ID 13-4: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.005, 0.085 3.560, 0.999, 0.016, 0.1, 3.1s [best-energy-ok] ID 14-8: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.004, 0.100 3.560, 0.999, 0.016, 0.1, 3.0s [best-energy-ok] ID 15-9: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.004, 0.079 3.561, 0.999, 0.016, 0.1, 3.2s ID 16-13: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.004, 0.083 3.561, 0.999, 0.016, 0.1, 3.9s ID 17-14: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.004, 0.095 3.560, 0.999, 0.016, 0.1, 3.9s [best-energy-ok] ID 18-17: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.466, 0.005, 0.203 3.561, 0.999, 0.016, 0.1, 3.4s ID 19-19: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.005, 0.098 3.560, 0.999, 0.016, 0.1, 2.8s ID 20-23: * 20 6 65 Cmmm 6.43 2c 8m 2a 4j 4i , vol=333.7 ų 0.988, -5.468, 0.004, 0.087 3.560, 0.999, 0.016, 0.1, 3.0s Metrics: Wr=3.5597, R2=0.9987, Chi2=0.0156, score=0.0710, accepted=True, E=-5.4677, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.5597, R2=0.9987, Chi2=0.0156 Best structure saved to 0510/cifs/Match_CeCu4LaSi4_65.cif Accepted solution: spg=65, Wr=3.5597, R2=0.9987, Chi2=0.0156, score=0.0710, E=-5.4677, dE=0.0001, Good fit found early: spg=65, R2=0.9987, Chi2=0.0156, dE_global=0.0001. Stopping search after pair 3/88 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 34.2s 2) Structure inference: 6m 45.3s Total: 17m 19.5s Best solution: spg=65, Wr=3.5597, R2=0.9987, Chi2=0.0156, score=0.0710, E=-5.4677, dE=0.0001, Return best result in spg=65. Best inferred-SG score observed: 0.0710