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La2Rh3Si5_72
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLa2Rh3Si5
Crystal Systemorthorhombic
Input SG72
Solved SG72
R20.9986
Chi20.0215
Rwp/Wr3.685
Statusaccepted
Valid Structures67
Candidates42
Total Time51m 21.6s
Search Details
Phase 1 SGs39
Phase 2 Pairs30
Refined Structures29
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1-60: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.608, -5.469, 0.173, 0.096 [Pair 3/30] vol=709.2 ų, spg=71, dims= 5.923 11.938 10.030: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8m'], ['8k', '4i'], ['8l', '8l', '4e']] ID 2-30: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.694, -6.034, 0.134, 0.079 ID 3-48: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.661, -5.658, 0.174, 0.096 ID 4-65: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.630, -5.607, 0.187, 0.083 ID 5-68: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.620, -5.347, 0.246, 0.082 [Pair 4/30] vol=709.2 ų, spg=71, dims= 11.938 5.923 10.030: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8m'], ['8k', '4i'], ['8l', '8l', '4e']] ID 6-8: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.602, -5.374, 0.161, 0.091 ID 7-30: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.569, -5.348, 0.184, 0.066 ID 8-38: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.685, -4.940, 0.234, 0.083 ID 9-60: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.602, -5.374, 0.161, 0.063 ID 10-68: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.551, -4.932, 0.285, 0.096 [Pair 5/30] vol=709.2 ų, spg=72, dims= 11.938 10.030 5.923: 1 WP choices. WP #1: spg=72, count=13, dof=7, n_wps=6, wyckoff=[['8j'], ['8j', '4a'], ['8j', '8g', '4b']] ID 11-5: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.543, -6.645, 0.013, 0.082 ID 12-6: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.794, -6.227, 0.131, 0.069 85.416, 0.234, 11.556, -36.1, 11.1s ID 13-11: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.663, -6.439, 0.018, 0.091 ID 14-14: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.664, -6.439, 0.017, 0.075 ID 15-15: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.545, -6.646, 0.012, 0.091 ID 16-17: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.752, -6.442, 0.108, 0.091 92.147, 0.108, 13.449, -39.4, 27.5s ID 17-21: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.663, -6.439, 0.017, 0.070 ID 18-22: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.708, -6.185, 0.069, 0.276 87.056, 0.204, 12.004, -36.9, 21.6s ID 19-23: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.652, -6.439, 0.017, 0.070 ID 20-31: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.681, -6.049, 0.115, 0.089 ID 21-40: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.530, -6.646, 0.010, 0.054 ID 22-45: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.650, -6.047, 0.113, 0.083 ID 23-48: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.665, -6.439, 0.016, 0.085 ID 24-51: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.530, -6.647, 0.010, 0.028 ID 25-55: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.621, 3.633, 0.068, 0.455 ID 26-57: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.636, -6.043, 0.106, 0.089 ID 27-59: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.747, -6.441, 0.107, 0.097 92.360, 0.104, 13.511, -39.5, 30.6s ID 28-68: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.530, -6.646, 0.008, 0.087 [Pair 6/30] vol=709.2 ų, spg=71, dims= 5.923 10.030 11.938: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8m'], ['8k', '4i'], ['8l', '8l', '4e']] ID 29-5: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.663, -5.113, 0.236, 0.072 ID 30-17: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.615, -4.515, 0.163, 0.208 ID 31-29: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.596, -6.011, 0.070, 0.066 ID 32-31: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.682, -6.330, 0.034, 0.078 ID 33-48: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.645, -6.234, 0.045, 0.091 ID 34-51: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.696, -6.330, 0.030, 0.076 ID 35-68: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.576, -6.008, 0.065, 0.088 [Pair 7/30] vol=709.2 ų, spg=71, dims= 10.030 5.923 11.938: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8m'], ['8k', '4i'], ['8l', '8l', '4e']] ID 36-5: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.549, -5.376, 0.163, 0.068 ID 37-20: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.458, -5.791, 0.059, 0.050 ID 38-29: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.406, -5.222, 0.207, 0.081 ID 39-30: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.496, -5.783, 0.101, 0.063 ID 40-37: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.674, -5.318, 0.185, 0.079 ID 41-60: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.496, -5.783, 0.101, 0.069 ID 42-62: * 40 11 71 Immm 6.81 8m 8k 4i 8l 8l 4e , vol=709.2 ų 0.717, -5.284, 0.183, 0.095 [Pair 8/30] vol=709.2 ų, spg=72, dims= 10.030 11.938 5.923: 1 WP choices. WP #1: spg=72, count=13, dof=7, n_wps=6, wyckoff=[['8j'], ['8j', '4a'], ['8j', '8g', '4b']] ID 43-4: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.909, -6.568, 0.029, 0.085 56.815, 0.661, 5.113, -22.8, 28.1s [best-energy-ok] ID 44-5: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.874, 0.001, 0.069 3.686, 0.999, 0.022, 0.0, 3.6s [best-energy-ok] ID 45-6: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.993, -6.874, 0.002, 0.085 3.685, 0.999, 0.022, 0.0, 3.5s [best-energy-ok] ID 46-9: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.873, 0.000, 0.074 3.685, 0.999, 0.022, 0.0, 3.8s [best-energy-ok] ID 47-11: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.905, -6.569, 0.029, 0.064 59.534, 0.628, 5.614, -24.0, 17.1s ID 48-14: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.905, -6.569, 0.029, 0.048 59.899, 0.623, 5.683, -24.2, 16.2s ID 49-17: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.874, 0.001, 0.098 3.686, 0.999, 0.022, 0.0, 3.6s ID 50-21: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.905, -6.569, 0.029, 0.057 60.207, 0.619, 5.741, -24.3, 13.6s ID 51-23: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.912, -6.569, 0.029, 0.085 57.460, 0.653, 5.229, -23.0, 30.7s ID 52-31: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.906, -6.569, 0.029, 0.074 59.112, 0.633, 5.535, -23.8, 12.7s ID 53-36: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.906, -6.569, 0.029, 0.054 59.493, 0.628, 5.606, -24.0, 29.7s ID 54-39: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.906, -6.569, 0.030, 0.075 59.537, 0.628, 5.614, -24.0, 19.6s ID 55-42: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.873, 0.000, 0.058 3.685, 0.999, 0.022, 0.0, 3.7s [best-energy-ok] ID 56-43: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.906, -6.569, 0.030, 0.078 59.566, 0.627, 5.620, -24.0, 16.2s ID 57-45: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.903, -6.569, 0.030, 0.092 60.593, 0.615, 5.815, -24.5, 15.3s ID 58-48: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.906, -6.569, 0.029, 0.060 59.024, 0.634, 5.518, -23.8, 21.6s ID 59-49: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.905, -6.569, 0.029, 0.055 59.435, 0.629, 5.595, -23.9, 30.7s ID 60-51: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.873, 0.002, 0.081 3.686, 0.999, 0.022, 0.0, 3.4s ID 61-53: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.904, -6.569, 0.030, 0.083 59.672, 0.626, 5.640, -24.1, 20.5s ID 62-56: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.911, -6.569, 0.030, 0.092 57.727, 0.650, 5.278, -23.2, 32.7s ID 63-59: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.874, 0.001, 0.051 3.686, 0.999, 0.022, 0.0, 3.6s ID 64-65: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.874, 0.001, 0.066 3.686, 0.999, 0.022, 0.0, 3.5s ID 65-68: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.873, 0.002, 0.081 3.686, 0.999, 0.022, 0.0, 3.6s ID 66-72: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.908, -6.569, 0.029, 0.065 58.343, 0.643, 5.391, -23.5, 31.7s ID 67-74: * 40 10 72 Ibam 6.81 8j 8j 4a 8j 8g 4b , vol=709.2 ų 0.992, -6.874, 0.002, 0.068 3.686, 0.999, 0.022, 0.0, 3.1s Metrics: Wr=3.6850, R2=0.9986, Chi2=0.0215, score=0.0196, accepted=True, E=-6.8735, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.6850, R2=0.9986, Chi2=0.0215 Best structure saved to 0510/cifs/Match_La2Rh3Si5_72.cif Accepted solution: spg=72, Wr=3.6850, R2=0.9986, Chi2=0.0215, score=0.0196, E=-6.8735, dE=0.0007, Good fit found early: spg=72, R2=0.9986, Chi2=0.0215, dE_global=0.0007. Stopping search after pair 8/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 05.4s 2) Structure inference: 40m 16.2s Total: 51m 21.6s Best solution: spg=72, Wr=3.6850, R2=0.9986, Chi2=0.0215, score=0.0196, E=-6.8735, dE=0.0007, Return best result in spg=72. Best inferred-SG score observed: 0.0196