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Eu3Si4_44
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEu3Si4
Crystal Systemorthorhombic
Input SG44
Solved SG12
R20.9986
Chi20.0245
Rwp/Wr3.5964
Statusaccepted
Valid Structures41
Candidates98
Total Time58m 51.8s
Search Details
Phase 1 SGs135
Phase 2 Pairs82
Refined Structures20
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
60 1 51 753.6 0.0279 167 28 1.501 3.104 14.230 17.060 61 1 57 1272.0 0.0161 237 20 1.587 3.054 15.173 27.448 62 3 62 662.7 0.0197 395 20 1.604 18.278 7.908 4.585 63 3 62 662.7 0.0167 437 23 1.690 7.908 4.585 18.278 64 1 62 1212.8 0.0092 326 28 1.705 18.324 4.838 13.679 65 1 57 1212.8 0.0092 331 28 1.721 13.679 18.324 4.838 66 1 65 1244.5 0.0443 184 14 1.753 8.131 33.337 4.591 67 1 65 1244.5 0.0443 184 14 1.753 33.337 8.131 4.591 68 3 62 662.7 0.0225 395 23 1.809 4.585 7.908 18.278 69 1 26 753.6 0.0279 250 28 1.837 14.230 17.060 3.104 70 1 55 1272.0 0.0124 393 22 1.927 15.173 27.448 3.054 71 1 55 1272.0 0.0124 393 22 1.927 27.448 15.173 3.054 72 2 12 1104.6 0.0405 452 8 1.935 6.112 7.040 25.764 85.130 73 1 26 753.6 0.0279 294 29 2.026 3.104 17.060 14.230 74 1 55 1270.9 0.0217 297 22 2.096 3.054 15.179 27.413 75 1 55 1270.9 0.0217 297 22 2.096 15.179 3.054 27.413 76 1 57 1272.0 0.0146 453 24 2.303 27.448 15.173 3.054 77 1 62 1244.5 0.0203 426 24 2.518 33.337 4.591 8.131 78 1 57 1244.5 0.0197 426 25 2.537 8.131 33.337 4.591 79 1 55 1244.5 0.0443 389 14 2.549 8.131 33.337 4.591 80 1 55 1244.5 0.0443 389 14 2.549 33.337 8.131 4.591 81 1 55 1212.8 0.0736 299 21 3.273 18.324 13.679 4.838 82 1 55 1212.8 0.0736 299 21 3.273 13.679 18.324 4.838 [Pair 1/82] vol=331.6 ų, spg=71, dims= 4.561 18.333 3.966: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 2/82] vol=331.6 ų, spg=71, dims= 18.333 4.561 3.966: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 3/82] vol=331.6 ų, spg=71, dims= 18.333 3.966 4.561: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 4/82] vol=331.6 ų, spg=71, dims= 3.966 18.333 4.561: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 5/82] vol=331.8 ų, spg=12, dims= 18.759 4.561 3.969 77.720: 1 WP choices. WP #1: spg=12, count=1, dof=6, n_wps=4, wyckoff=[['4i', '2d'], ['4i', '4i']] ID 1-3: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.916, -7.703, 0.025, 0.069 57.886, 0.648, 6.347, -23.5, 22.3s [best-energy-ok] ID 2-4: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.613, -7.581, 0.013, 0.088 ID 3-5: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.989, -8.075, 0.007, 0.065 3.601, 0.999, 0.025, 0.1, 7.9s [best-energy-ok] ID 4-6: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.753, -7.975, 0.007, 0.078 76.350, 0.388, 11.042, -32.2, 4.5s ID 5-7: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.648, -7.707, 0.041, 0.096 ID 6-8: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.863, -7.856, 0.001, 0.094 58.277, 0.644, 6.433, -23.6, 38.1s ID 7-11: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.750, -7.975, 0.007, 0.073 76.569, 0.385, 11.105, -32.3, 4.7s ID 8-13: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.638, -7.634, 0.053, 0.429 ID 9-15: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.790, -7.736, 0.015, 0.214 78.603, 0.352, 11.703, -33.3, 6.4s ID 10-16: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.989, -8.075, 0.007, 0.094 3.598, 0.999, 0.025, 0.1, 7.2s [best-energy-ok] ID 11-18: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.623, -5.716, 0.047, 0.087 ID 12-20: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.637, -7.581, 0.014, 0.075 ID 13-21: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.989, -8.074, 0.007, 0.072 3.596, 0.999, 0.025, 0.1, 7.4s [best-energy-ok] ID 14-22: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.572, -7.625, 0.071, 0.065 ID 15-23: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.751, -7.975, 0.007, 0.077 76.589, 0.385, 11.111, -32.3, 4.5s ID 16-25: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.865, -7.841, 0.005, 0.237 57.938, 0.648, 6.359, -23.5, 56.3s ID 17-26: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.864, -1.402, 0.018, 0.246 59.743, 0.626, 6.761, -24.3, 12.6s ID 18-30: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.752, -7.975, 0.007, 0.092 76.514, 0.386, 11.090, -32.2, 4.6s Refinement failed; continuing search without refined metrics. ID 19-31: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.904, -7.556, 0.034, 0.092 [refine-failed] ID 20-35: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.754, -7.974, 0.008, 0.079 76.270, 0.390, 11.019, -32.1, 12.6s Refinement failed; continuing search without refined metrics. ID 21-36: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.871, -7.857, 0.001, 0.070 [refine-failed] Refinement failed; continuing search without refined metrics. ID 22-37: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.870, -7.857, 0.001, 0.086 [refine-failed] ID 23-38: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.750, -7.975, 0.007, 0.077 76.548, 0.385, 11.099, -32.3, 11.4s Refinement failed; continuing search without refined metrics. ID 24-40: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.868, -7.857, 0.001, 0.081 [refine-failed] ID 25-41: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.711, -6.899, 0.061, 0.093 ID 26-42: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.643, -7.704, 0.039, 0.071 ID 27-43: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.645, -7.680, 0.006, 0.369 ID 28-44: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.631, -7.582, 0.014, 0.098 ID 29-45: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.989, -8.066, 0.007, 0.232 3.605, 0.999, 0.025, 0.1, 13.6s ID 30-47: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.582, -4.913, 0.108, 0.090 Refinement failed; continuing search without refined metrics. ID 31-51: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.866, -7.856, 0.001, 0.079 [refine-failed] ID 32-52: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.651, -7.707, 0.040, 0.078 ID 33-53: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.529, -7.526, 0.020, 0.093 ID 34-54: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.658, -7.695, 0.031, 0.054 ID 35-55: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.687, -7.731, 0.002, 0.460 ID 36-56: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.574, -7.697, 0.022, 0.083 ID 37-58: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.780, -7.738, 0.015, 0.088 79.764, 0.333, 12.052, -33.8, 15.5s ID 38-59: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.750, -7.976, 0.007, 0.068 76.504, 0.386, 11.087, -32.2, 4.7s ID 39-60: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.989, -8.075, 0.008, 0.074 3.598, 0.999, 0.025, 0.1, 6.8s ID 40-62: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.778, -7.739, 0.015, 0.066 79.901, 0.330, 12.093, -33.9, 6.9s ID 41-63: * 14 10 12 C2/m 5.69 4i 2d 4i 4i , vol=331.8 ų 0.912, -7.704, 0.025, 0.085 61.381, 0.605, 7.137, -25.1, 7.6s Metrics: Wr=3.5964, R2=0.9986, Chi2=0.0245, score=0.0545, accepted=True, E=-8.0736, dE=0.0018 Early stop: excellent solution found. Final refinement results: Wr=3.5964, R2=0.9986, Chi2=0.0245 Best structure saved to 0510/cifs/Match_Eu3Si4_12.cif Accepted solution: spg=12, Wr=3.5964, R2=0.9986, Chi2=0.0245, score=0.0545, E=-8.0736, dE=0.0018, Good fit found early: spg=12, R2=0.9986, Chi2=0.0245, dE_global=0.0018. Stopping search after pair 5/82 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 32.9s 2) Structure inference: 45m 18.9s Total: 58m 51.8s Best solution: spg=12, Wr=3.5964, R2=0.9986, Chi2=0.0245, score=0.0545, E=-8.0736, dE=0.0018, Return best result in spg=12. Best inferred-SG score observed: 0.0545