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Ca5Si3_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCa5Si3
Crystal Systemtetragonal
Input SG140
Solved SG130
R20.998
Chi20.0268
Rwp/Wr4.3434
Statusaccepted
Valid Structures90
Candidates73
Total Time38m 45.8s
Search Details
Phase 1 SGs109
Phase 2 Pairs26
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 12-20: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.385, -0.492, 0.142, 0.077 ID 13-24: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.381, -0.771, 0.127, 0.097 ID 14-25: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.386, -0.586, 0.140, 0.082 ID 15-28: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.381, -0.770, 0.127, 0.072 ID 16-29: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.388, -0.665, 0.131, 0.093 ID 17-30: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.386, -0.586, 0.140, 0.067 ID 18-31: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.381, -0.770, 0.127, 0.087 ID 19-33: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.385, -0.667, 0.130, 0.059 ID 20-35: * 32 8 72 Ibam 2.19 8j 8g 4b 8j 4a , vol=864.2 ų 0.380, -0.771, 0.127, 0.093 [Pair 2/26] vol=864.7 ų, spg=87, dims= 7.646 14.792: 1 WP choices. WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '8h', '4d'], ['8h', '4e']] ID 21-3: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.319, -0.419, 0.207, 0.082 ID 22-4: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.319, -0.419, 0.207, 0.094 ID 23-15: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.322, -0.325, 0.194, 0.053 ID 24-17: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.321, -0.325, 0.195, 0.056 ID 25-18: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.313, 0.186, 0.242, 0.059 ID 26-19: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.063 ID 27-20: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.321, -0.325, 0.195, 0.069 ID 28-23: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.333, 0.152, 0.236, 0.051 ID 29-25: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.287, -0.343, 0.200, 0.068 ID 30-26: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.200, 0.048 ID 31-28: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.162 ID 32-29: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.321, -0.325, 0.195, 0.080 ID 33-30: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.320, -0.325, 0.195, 0.049 ID 34-36: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.063 ID 35-37: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.079 ID 36-38: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.319, -0.419, 0.207, 0.066 ID 37-40: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.089 ID 38-43: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.319, -0.419, 0.206, 0.099 ID 39-45: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.333, 0.152, 0.236, 0.085 ID 40-47: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.320, -0.325, 0.195, 0.096 ID 41-49: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.319, -0.420, 0.207, 0.049 ID 42-50: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.318, -0.420, 0.208, 0.074 ID 43-55: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.286, -0.343, 0.201, 0.094 ID 44-56: * 32 9 87 I4/m 2.19 8h 8h 4d 8h 4e , vol=864.7 ų 0.327, 3.259, 0.198, 0.095 [Pair 3/26] vol=864.7 ų, spg=130, dims= 7.646 14.792: 2 WP choices. WP #1: spg=130, count=8, dof=6, n_wps=4, wyckoff=[['16g', '4c'], ['8f', '4c']] ID 45-1: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.963, -3.784, 0.001, 0.083 4.409, 0.998, 0.028, -0.3, 12.1s [best-energy-ok] ID 46-2: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.881, -3.327, 0.009, 0.069 51.987, 0.711, 3.840, -20.5, 26.5s ID 47-3: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.964, -3.785, 0.001, 0.091 4.410, 0.998, 0.028, -0.3, 5.7s ID 48-4: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.784, 0.001, 0.088 4.407, 0.998, 0.028, -0.3, 4.7s [best-energy-ok] ID 49-5: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.852, -3.324, 0.008, 0.070 55.837, 0.667, 4.429, -22.2, 52.6s ID 50-6: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.960, -3.784, 0.001, 0.088 4.344, 0.998, 0.027, -0.2, 9.1s [best-energy-ok] ID 51-7: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.839, -3.323, 0.008, 0.097 58.369, 0.636, 4.840, -23.4, 23.9s ID 52-8: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.967, -3.783, 0.000, 0.073 4.408, 0.998, 0.028, -0.3, 5.1s ID 53-9: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.810, -3.319, 0.011, 0.096 62.156, 0.587, 5.489, -25.1, 33.3s ID 54-12: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.810, -3.320, 0.010, 0.099 62.150, 0.587, 5.488, -25.1, 33.8s ID 55-14: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.966, -3.785, 0.001, 0.079 4.408, 0.998, 0.028, -0.3, 5.3s ID 56-15: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.784, 0.001, 0.089 4.409, 0.998, 0.028, -0.3, 4.6s ID 57-16: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.333, 0.015, 0.063 11.928, 0.985, 0.202, -3.3, 7.7s ID 58-17: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.753, -3.343, 0.035, 0.054 65.497, 0.541, 6.095, -26.6, 24.3s ID 59-19: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.967, -3.332, 0.013, 0.094 10.942, 0.987, 0.170, -2.9, 5.4s ID 60-20: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.785, 0.001, 0.075 4.410, 0.998, 0.028, -0.3, 5.0s ID 61-22: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.964, -3.785, 0.001, 0.084 4.408, 0.998, 0.028, -0.3, 5.3s ID 62-24: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.328, 0.014, 0.093 11.749, 0.985, 0.196, -3.3, 6.1s ID 63-25: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.952, -3.324, 0.016, 0.060 11.027, 0.987, 0.173, -3.0, 6.0s ID 64-26: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.887, -3.327, 0.009, 0.077 51.156, 0.720, 3.718, -20.1, 52.0s ID 65-29: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.967, -3.784, 0.001, 0.077 4.408, 0.998, 0.028, -0.3, 5.2s ID 66-30: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.763, -3.342, 0.035, 0.100 63.567, 0.568, 5.741, -25.7, 25.7s ID 67-31: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.553, -2.914, 0.039, 0.084 ID 68-32: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.761, -3.342, 0.035, 0.065 63.755, 0.566, 5.775, -25.8, 26.6s ID 69-34: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.688, -2.681, 0.088, 0.072 ID 70-36: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.833, -3.323, 0.009, 0.106 59.065, 0.627, 4.956, -23.7, 47.8s ID 71-37: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.551, -2.914, 0.039, 0.068 ID 72-38: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.763, -3.341, 0.035, 0.072 63.421, 0.570, 5.714, -25.7, 24.9s ID 73-39: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.855, -3.324, 0.008, 0.112 56.367, 0.660, 4.514, -22.5, 6.7s ID 74-41: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.960, -3.784, 0.001, 0.065 4.411, 0.998, 0.028, -0.3, 5.6s ID 75-42: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.804, -3.319, 0.011, 0.082 63.027, 0.575, 5.644, -25.5, 44.2s ID 76-43: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.784, 0.001, 0.076 4.409, 0.998, 0.028, -0.3, 5.0s ID 77-46: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.818, -3.322, 0.010, 0.072 61.200, 0.600, 5.321, -24.6, 30.9s ID 78-48: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.966, -3.784, 0.001, 0.087 4.408, 0.998, 0.028, -0.3, 13.2s ID 79-49: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.784, 0.001, 0.193 4.411, 0.998, 0.028, -0.3, 5.3s ID 80-50: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.966, -3.784, 0.001, 0.070 4.410, 0.998, 0.028, -0.3, 5.3s ID 81-51: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.870, -3.326, 0.008, 0.053 53.579, 0.693, 4.078, -21.2, 39.5s ID 82-52: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.550, -2.914, 0.038, 0.076 ID 83-54: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.962, -3.784, 0.001, 0.050 4.343, 0.998, 0.027, -0.2, 5.8s [best-energy-ok] ID 84-55: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.764, -3.342, 0.035, 0.091 63.615, 0.567, 5.749, -25.7, 25.2s ID 85-57: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.879, -3.327, 0.009, 0.092 52.773, 0.702, 3.957, -20.8, 48.5s ID 86-58: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.963, -3.784, 0.001, 0.085 4.411, 0.998, 0.028, -0.3, 5.3s ID 87-60: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.758, -3.343, 0.036, 0.087 65.146, 0.546, 6.029, -26.4, 23.6s ID 88-61: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.822, -3.322, 0.009, 0.083 60.258, 0.612, 5.159, -24.2, 30.9s ID 89-62: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.557, -2.914, 0.039, 0.068 ID 90-63: * 32 8 130 P4/ncc 2.19 16g 4c 8f 4c , vol=864.7 ų 0.965, -3.785, 0.001, 0.093 4.408, 0.998, 0.028, -0.3, 5.3s Metrics: Wr=4.3434, R2=0.9980, Chi2=0.0268, score=-0.2457, accepted=True, E=-3.7842, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=4.3434, R2=0.9980, Chi2=0.0268 Best structure saved to 0510/cifs/Match_Ca5Si3_130.cif Accepted solution: spg=130, Wr=4.3434, R2=0.9980, Chi2=0.0268, score=-0.2457, E=-3.7842, dE=0.0005, Good fit found early: spg=130, R2=0.9980, Chi2=0.0268, dE_global=0.0005. Stopping search after pair 3/26 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 36.9s 2) Structure inference: 31m 08.9s Total: 38m 45.8s Best solution: spg=130, Wr=4.3434, R2=0.9980, Chi2=0.0268, score=-0.2457, E=-3.7842, dE=0.0005, Return best result in spg=130. Best inferred-SG score observed: -0.2457