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NaSe3Sm2_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaSe3Sm2
Crystal Systemorthorhombic
Input SG71
Solved SG5
R20.9985
Chi20.0215
Rwp/Wr3.787
Statusaccepted
Valid Structures90
Candidates236
Total Time1h 16m 09.7s
Search Details
Phase 1 SGs53
Phase 2 Pairs118
Refined Structures50
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 24-37: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.726, -4.001, 0.120, 0.084 92.236, 0.118, 12.761, -39.3, 4.1s ID 25-38: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.643, -4.069, 0.070, 0.085 ID 26-39: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.705, -4.002, 0.119, 0.085 92.708, 0.109, 12.892, -39.5, 2.5s ID 27-42: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.644, -3.921, 0.071, 0.153 ID 28-43: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.679, -3.954, 0.095, 0.227 ID 29-45: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.691, -3.622, 0.100, 0.155 ID 30-46: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.720, -3.995, 0.117, 0.081 87.928, 0.198, 11.597, -37.2, 3.1s ID 31-47: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.720, -4.078, 0.062, 0.080 74.887, 0.418, 8.412, -31.0, 11.7s ID 32-48: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.821, -4.275, 0.084, 0.086 72.815, 0.450, 7.953, -30.0, 44.4s [best-energy-ok] ID 33-49: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.732, -3.995, 0.120, 0.136 92.908, 0.105, 12.947, -39.6, 2.5s ID 34-50: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.6 ų 0.777, -4.084, 0.056, 0.079 67.353, 0.529, 6.804, -27.5, 29.6s Metrics: Wr=72.8148, R2=0.4501, Chi2=7.9526, score=-30.0413, accepted=False, E=-4.2750, dE=0.0052 Final refinement results: Wr=72.8148, R2=0.4501, Chi2=7.9526 Best structure saved to 0510/cifs/Match_NaSe3Sm2_5.cif WP #2: spg=5, count=1, dof=6, n_wps=6, wyckoff=[['2a'], ['2b', '2b', '2a'], ['2b', '2a']] [Pair 10/118] vol=312.2 ų, spg=47, dims= 5.910 4.171 12.663: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2t', '2s', '1f', '1d'], ['2r', '1g', '1a']] ID 35-3: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.497, -3.627, 0.013, 0.097 ID 36-4: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.606, -2.991, 0.031, 0.095 ID 37-6: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.765, -3.142, 0.002, 0.095 ID 38-8: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.499, -3.627, 0.012, 0.087 ID 39-10: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.764, -3.142, 0.001, 0.095 ID 40-15: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.771, -3.142, 0.004, 0.087 ID 41-20: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.528, -3.629, 0.007, 0.086 ID 42-29: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.903, -3.333, 0.034, 0.091 59.995, 0.627, 5.399, -24.1, 7.8s ID 43-30: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.763, -3.142, 0.001, 0.099 ID 44-31: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.763, -3.142, 0.001, 0.097 ID 45-40: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.508, -3.629, 0.013, 0.090 ID 46-41: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.907, -3.333, 0.034, 0.087 60.554, 0.620, 5.500, -24.4, 13.1s ID 47-42: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.903, -3.333, 0.034, 0.098 60.163, 0.625, 5.429, -24.2, 10.9s ID 48-45: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.499, -3.627, 0.013, 0.090 [Pair 11/118] vol=312.2 ų, spg=47, dims= 4.171 5.910 12.663: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2q'], ['2t', '2s', '1f', '1d'], ['2r', '1g', '1a']] ID 49-3: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.817, -3.878, 0.030, 0.080 75.283, 0.412, 8.501, -31.2, 8.0s ID 50-4: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.582, -3.308, 0.058, 0.087 ID 51-6: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.846, 0.009, 0.071 ID 52-8: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.845, 0.009, 0.094 ID 53-10: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.835, -3.587, 0.051, 0.097 74.337, 0.427, 8.289, -30.8, 6.7s ID 54-14: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.503, -4.846, 0.009, 0.095 ID 55-15: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.845, 0.009, 0.099 ID 56-19: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.845, 0.009, 0.060 ID 57-20: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.845, 0.009, 0.092 ID 58-23: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.582, -3.308, 0.057, 0.106 ID 59-29: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.836, -3.587, 0.051, 0.031 77.307, 0.380, 8.964, -32.1, 5.0s ID 60-30: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.846, 0.009, 0.058 ID 61-31: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.502, -4.846, 0.009, 0.030 ID 62-40: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.503, -4.845, 0.010, 0.068 ID 63-45: * 12 7 47 Pmmm 5.96 2q 2t 2s 1f 1d 2r 1g 1a , vol=312.2 ų 0.503, -4.845, 0.009, 0.099 [Pair 12/118] vol=312.2 ų, spg=59, dims= 12.663 5.910 4.171: 2 WP choices. WP #1: spg=59, count=8, dof=6, n_wps=4, wyckoff=[['2a'], ['4e', '2b'], ['4e']] WP #2: spg=59, count=1, dof=6, n_wps=6, wyckoff=[['2b'], ['2b', '2b', '2b'], ['2b', '2b']] [Pair 13/118] vol=312.4 ų, spg=5, dims= 13.347 5.909 4.174 71.670: 2 WP choices. WP #1: spg=5, count=1, dof=8, n_wps=4, wyckoff=[['2a'], ['4c', '2a'], ['4c']] ID 64-3: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.803, -4.437, 0.106, 0.093 79.489, 0.345, 9.477, -33.2, 2.6s ID 65-5: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.091 3.787, 0.999, 0.022, -0.0, 12.5s [best-energy-ok] ID 66-6: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.065 13.158, 0.982, 0.260, -3.8, 14.0s ID 67-8: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.007, 0.072 8.466, 0.993, 0.107, -1.9, 15.5s ID 68-12: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.090 14.088, 0.979, 0.298, -4.2, 25.0s ID 69-13: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.819, -4.450, 0.113, 0.076 69.300, 0.502, 7.203, -28.4, 3.4s ID 70-16: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.007, 0.072 10.739, 0.988, 0.173, -2.8, 14.3s ID 71-18: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.548, -4.723, 0.084, 0.080 ID 72-19: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.005, 0.085 14.143, 0.979, 0.300, -4.2, 19.2s ID 73-20: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.070 15.189, 0.976, 0.346, -4.7, 16.1s ID 74-21: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.086 9.929, 0.990, 0.148, -2.5, 19.0s ID 75-22: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.081 11.999, 0.985, 0.216, -3.4, 11.3s ID 76-26: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.068 8.019, 0.993, 0.096, -1.7, 11.2s ID 77-29: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.072 7.992, 0.993, 0.096, -1.7, 19.4s ID 78-31: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.078 11.544, 0.986, 0.200, -3.2, 17.7s ID 79-32: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.549, -4.722, 0.084, 0.084 ID 80-36: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.071 12.371, 0.984, 0.230, -3.5, 19.7s ID 81-37: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.086 13.503, 0.981, 0.273, -4.0, 17.6s ID 82-38: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.072 14.354, 0.979, 0.309, -4.3, 16.5s ID 83-39: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.081 10.783, 0.988, 0.174, -2.9, 14.5s ID 84-42: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.061 7.845, 0.994, 0.092, -1.7, 10.4s ID 85-43: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.989, -5.274, 0.005, 0.083 13.138, 0.982, 0.259, -3.8, 13.4s ID 86-44: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.275, 0.006, 0.059 14.489, 0.978, 0.315, -4.4, 18.4s ID 87-45: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.818, -4.449, 0.115, 0.074 69.563, 0.498, 7.258, -28.5, 3.3s ID 88-46: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.273, 0.005, 0.089 12.465, 0.984, 0.233, -3.6, 15.7s ID 89-49: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.990, -5.274, 0.006, 0.096 10.642, 0.988, 0.170, -2.8, 10.3s ID 90-50: * 12 12 5 C2 5.96 2a 4c 2a 4c , vol=312.4 ų 0.556, -4.721, 0.088, 0.086 Metrics: Wr=3.7870, R2=0.9985, Chi2=0.0215, score=-0.0213, accepted=True, E=-5.2737, dE=0.0017 Early stop: excellent solution found. Final refinement results: Wr=3.7870, R2=0.9985, Chi2=0.0215 Best structure saved to 0510/cifs/Match_NaSe3Sm2_5.cif Accepted solution: spg=5, Wr=3.7870, R2=0.9985, Chi2=0.0215, score=-0.0213, E=-5.2737, dE=0.0017, Good fit found early: spg=5, R2=0.9985, Chi2=0.0215, dE_global=0.0017. Stopping search after pair 13/118 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 53.2s 2) Structure inference: 1h 9m 16.5s Total: 1h 16m 09.7s Best solution: spg=5, Wr=3.7870, R2=0.9985, Chi2=0.0215, score=-0.0213, E=-5.2737, dE=0.0017, Return best result in spg=5. Best inferred-SG score observed: -0.0213