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Cu3SiY2_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3SiY2
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9918
Chi20.1092
Rwp/Wr8.8619
Statusaccepted
Valid Structures103
Candidates505
Total Time1h 30m 50.1s
Search Details
Phase 1 SGs134
Phase 2 Pairs258
Refined Structures40
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 29-31: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.445, -3.007, 0.145, 0.071 [Pair 14/258] vol=224.4 ų, spg=47, dims= 3.651 7.387 8.320: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2t', '2s', '1f', '1d'], ['2q'], ['2r', '1g', '1a']] ID 30-3: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.197, 0.090 ID 31-5: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.440, -3.820, 0.196, 0.083 ID 32-8: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.098 ID 33-14: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.043 ID 34-15: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.085 ID 35-20: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.440, -3.820, 0.196, 0.084 ID 36-22: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.095 ID 37-23: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.072 ID 38-29: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.440, -3.820, 0.196, 0.081 ID 39-30: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.062 ID 40-31: * 12 7 47 Pmmm 5.87 2t 2s 1f 1d 2q 2r 1g 1a , vol=224.4 ų 0.441, -3.820, 0.196, 0.071 [Pair 15/258] vol=112.2 ų, spg=25, dims= 4.160 3.652 7.386: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1c'], ['1c'], ['1d', '1c']] ID 41-28: * 6 9 25 Pmm2 5.87 1d 1d 1c 1c 1d 1c , vol=112.2 ų 0.344, 2.101, 0.025, 0.105 WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1b', '1b'], ['1a'], ['1d', '1a']] ID 42-1: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.408, -4.385, 0.167, 0.074 ID 43-2: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.443, -5.040, 0.068, 0.099 ID 44-3: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.908, -4.731, 0.089, 0.051 53.355, 0.703, 3.957, -21.1, 17.4s ID 45-4: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.841, -4.766, 0.071, 0.100 61.436, 0.606, 5.246, -24.7, 11.8s ID 46-6: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.838, -4.766, 0.072, 0.085 63.132, 0.584, 5.540, -25.5, 19.2s ID 47-7: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.841, -4.766, 0.071, 0.081 61.486, 0.605, 5.255, -24.7, 11.8s ID 48-8: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.442, -5.040, 0.068, 0.090 ID 49-10: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.448, -5.040, 0.067, 0.099 ID 50-11: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.441, -5.040, 0.068, 0.089 ID 51-12: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.440, -5.040, 0.068, 0.094 ID 52-15: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.909, -4.731, 0.088, 0.081 54.665, 0.688, 4.153, -21.7, 19.2s Refinement failed; continuing search without refined metrics. ID 53-17: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.932, -4.644, 0.096, 0.093 [refine-failed] ID 54-18: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.419, -5.034, 0.070, 0.343 ID 55-19: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.404, -4.385, 0.167, 0.264 ID 56-20: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.489, -4.061, 0.223, 0.100 ID 57-21: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.447, -5.040, 0.067, 0.071 ID 58-22: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.437, -5.040, 0.068, 0.090 ID 59-23: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.447, -5.040, 0.067, 0.072 Refinement failed; continuing search without refined metrics. ID 60-24: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.938, -4.645, 0.096, 0.062 [refine-failed] ID 61-25: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.402, -4.385, 0.167, 0.082 ID 62-26: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.408, -4.385, 0.167, 0.078 ID 63-27: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.907, -4.731, 0.088, 0.097 53.192, 0.704, 3.932, -21.0, 42.7s ID 64-28: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.839, -4.766, 0.072, 0.077 63.095, 0.584, 5.533, -25.5, 17.7s ID 65-32: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.842, -4.766, 0.071, 0.082 61.321, 0.607, 5.226, -24.7, 5.7s ID 66-34: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.398, -4.385, 0.167, 0.099 ID 67-35: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.485, -1.332, 0.060, 0.484 ID 68-36: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.840, -4.766, 0.071, 0.093 61.586, 0.604, 5.272, -24.8, 10.3s ID 69-37: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.441, -5.040, 0.068, 0.096 ID 70-38: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.407, -4.385, 0.167, 0.095 ID 71-39: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.910, -4.731, 0.089, 0.091 53.326, 0.703, 3.952, -21.1, 12.8s ID 72-40: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.909, -4.731, 0.089, 0.092 52.421, 0.713, 3.819, -20.7, 32.2s ID 73-41: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.436, -5.040, 0.068, 0.080 ID 74-42: * 6 9 25 Pmm2 5.87 1c 1b 1b 1a 1d 1a , vol=112.2 ų 0.409, -4.385, 0.167, 0.078 WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1b'], ['1b'], ['1c', '1a']] ID 75-1: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.832, -5.066, 0.048, 0.091 70.463, 0.481, 6.901, -28.8, 2.0s [best-energy-ok] ID 76-3: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.084 9.009, 0.992, 0.113, -2.1, 2.7s [best-energy-ok] ID 77-4: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.829, -5.064, 0.049, 0.092 67.074, 0.530, 6.253, -27.3, 3.8s ID 78-6: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.835, -5.066, 0.048, 0.090 67.934, 0.518, 6.414, -27.7, 4.7s ID 79-7: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.078 9.264, 0.991, 0.119, -2.2, 3.2s ID 80-8: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.075 8.927, 0.992, 0.111, -2.1, 2.6s [best-energy-ok] ID 81-9: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.075 8.883, 0.992, 0.110, -2.1, 3.0s [best-energy-ok] ID 82-10: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.054 12.250, 0.984, 0.209, -3.5, 3.1s ID 83-11: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.041 8.928, 0.992, 0.111, -2.1, 2.8s ID 84-12: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.071 9.989, 0.990, 0.139, -2.5, 2.9s ID 85-13: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.835, -5.066, 0.048, 0.094 67.500, 0.524, 6.333, -27.5, 16.5s ID 86-14: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.003, 0.097 12.101, 0.985, 0.204, -3.4, 3.6s ID 87-15: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.723, -5.080, 0.055, 0.093 78.007, 0.364, 8.458, -32.3, 14.0s ID 88-16: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.070 8.966, 0.992, 0.112, -2.1, 3.1s ID 89-17: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.837, -5.066, 0.049, 0.087 67.144, 0.529, 6.266, -27.3, 30.2s ID 90-19: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.836, -5.066, 0.048, 0.072 68.060, 0.516, 6.438, -27.7, 4.4s ID 91-20: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.037 8.862, 0.992, 0.109, -2.1, 3.1s [best-energy-ok] ID 92-25: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.003, 0.076 8.962, 0.992, 0.112, -2.1, 2.9s ID 93-26: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.819, -5.064, 0.047, 0.094 66.625, 0.536, 6.170, -27.1, 3.5s ID 94-27: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.718, -5.080, 0.055, 0.077 78.367, 0.359, 8.536, -32.5, 15.0s ID 95-28: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.088 8.927, 0.992, 0.111, -2.1, 2.8s ID 96-30: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.048 8.963, 0.992, 0.112, -2.1, 2.8s ID 97-33: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.546, 0.002, 0.093 8.932, 0.992, 0.111, -2.1, 3.1s ID 98-36: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.835, -5.066, 0.048, 0.094 67.118, 0.529, 6.261, -27.3, 33.4s ID 99-37: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.088 8.928, 0.992, 0.111, -2.1, 11.7s ID 100-38: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.546, 0.002, 0.096 8.901, 0.992, 0.110, -2.1, 2.6s ID 101-39: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.053 12.114, 0.985, 0.204, -3.4, 2.9s ID 102-41: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.097 8.966, 0.992, 0.112, -2.1, 3.0s ID 103-42: * 6 9 25 Pmm2 5.87 1d 1d 1b 1b 1c 1a , vol=112.2 ų 0.983, -5.547, 0.002, 0.075 8.964, 0.992, 0.112, -2.1, 2.8s Metrics: Wr=8.8619, R2=0.9918, Chi2=0.1092, score=-2.0789, accepted=True, E=-5.5470, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=8.8619, R2=0.9918, Chi2=0.1092 Best structure saved to 0510/cifs/Match_Cu3SiY2_25.cif Accepted solution: spg=25, Wr=8.8619, R2=0.9918, Chi2=0.1092, score=-2.0789, E=-5.5470, dE=0.0000, Good fit found early: spg=25, R2=0.9918, Chi2=0.1092, dE_global=0.0000. Stopping search after pair 15/258 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 56.9s 2) Structure inference: 1h 21m 53.2s Total: 1h 30m 50.1s Best solution: spg=25, Wr=8.8619, R2=0.9918, Chi2=0.1092, score=-2.0789, E=-5.5470, dE=0.0000, Return best result in spg=25. Best inferred-SG score observed: -2.0789