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As2Ir2Rb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2Ir2Rb
Crystal Systemtetragonal
Input SG139
Solved SG60
R20.9988
Chi20.0145
Rwp/Wr3.4056
Statusaccepted
Valid Structures41
Candidates1096
Total Time47m 23.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs438
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
416 2 60 1073.8 0.0828 336 11 2.601 28.190 4.694 8.115 417 2 60 1073.8 0.0828 352 11 2.663 4.694 8.115 28.190 418 2 60 1073.8 0.0828 352 11 2.663 28.190 8.115 4.694 419 4 63 1408.8 0.0315 1002 6 2.670 3.070 16.273 28.203 420 5 62 932.3 0.0067 1240 29 2.691 14.095 4.063 16.279 421 2 63 1073.8 0.0828 368 11 2.722 8.115 28.190 4.694 422 2 63 1073.8 0.0828 400 11 2.838 4.694 28.190 8.115 423 4 63 1408.8 0.0315 1146 6 2.855 3.070 28.203 16.273 424 5 62 1075.2 0.0403 820 10 2.920 9.386 14.095 8.127 425 5 62 1075.2 0.0403 820 10 2.920 8.127 14.095 9.386 426 2 60 1073.8 0.0828 432 11 2.950 8.115 28.190 4.694 427 2 60 1073.8 0.0828 432 11 2.950 4.694 28.190 8.115 428 4 63 1430.9 0.0167 990 15 3.139 16.161 28.816 3.073 429 5 62 1075.2 0.0403 970 10 3.176 14.095 9.386 8.127 430 5 62 1075.2 0.0403 970 10 3.176 8.127 9.386 14.095 431 5 62 1075.2 0.0403 1000 10 3.224 9.386 8.127 14.095 432 5 62 1075.2 0.0403 1000 10 3.224 14.095 8.127 9.386 433 5 62 1069.2 0.0113 1480 26 3.680 8.112 4.630 28.467 434 5 62 1069.2 0.0113 1480 27 3.747 28.467 4.630 8.112 435 5 62 1073.8 0.0828 760 11 3.912 8.115 28.190 4.694 436 5 62 1073.8 0.0828 760 11 3.912 4.694 28.190 8.115 437 5 62 1073.8 0.0828 1360 11 5.234 4.694 8.115 28.190 438 5 62 1073.8 0.0828 1360 11 5.234 28.190 8.115 4.694 [Pair 1/438] vol=232.4 ų, spg=136, dims= 4.062 14.081: 3 WP choices. WP #1: spg=136, count=2, dof=2, n_wps=3, wyckoff=[['4f'], ['4f'], ['2a']] WP #2: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4d'], ['4f'], ['2a']] WP #3: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4f'], ['4d'], ['2a']] ID 1-3: * 10 3 136 P42/mnm 8.86 4f 4d 2a , vol=232.4 ų 0.672, -0.918, 0.248, 0.155 ID 2-4: * 10 3 136 P42/mnm 8.86 4f 4d 2a , vol=232.4 ų 0.672, -0.918, 0.248, 0.155 [Pair 2/438] vol=232.4 ų, spg=83, dims= 4.062 14.081: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j'], ['4j'], ['1b', '1a']] [Pair 3/438] vol=232.4 ų, spg=58, dims= 4.060 4.063 14.089: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 4/438] vol=232.4 ų, spg=59, dims= 14.089 4.060 4.063: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 5/438] vol=464.9 ų, spg=58, dims= 5.744 5.748 14.079: 1 WP choices. WP #1: spg=58, count=3, dof=10, n_wps=5, wyckoff=[['4g', '4g'], ['4g', '4g'], ['4g']] ID 3-51: * 20 13 58 Pnnm 8.85 4g 4g 4g 4g 4g , vol=464.9 ų nan, -1.559, 0.000, 0.000 [Pair 6/438] vol=464.9 ų, spg=60, dims= 5.744 5.748 14.079: 1 WP choices. WP #1: spg=60, count=1, dof=7, n_wps=3, wyckoff=[['8d'], ['8d'], ['4c']] ID 4-1: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.048, 0.006, 0.077 3.444, 0.999, 0.015, 0.1, 12.0s [best-energy-ok] ID 5-2: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.943, -6.008, 0.003, 0.271 3.428, 0.999, 0.015, 0.1, 4.6s [best-energy-ok] ID 6-3: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.007, 0.084 3.436, 0.999, 0.015, 0.1, 4.8s ID 7-4: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.984, -6.047, 0.006, 0.089 3.436, 0.999, 0.015, 0.1, 4.6s ID 8-5: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.979, -6.035, 0.002, 0.179 3.406, 0.999, 0.015, 0.1, 4.6s [best-energy-ok] ID 9-6: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.984, -6.047, 0.006, 0.070 3.435, 0.999, 0.015, 0.1, 4.7s ID 10-7: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.806, -5.883, 0.032, 0.079 60.302, 0.627, 4.554, -24.1, 3.4s ID 11-8: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.893, -5.843, 0.072, 0.057 27.756, 0.921, 0.965, -9.9, 18.4s ID 12-10: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.669, -5.107, 0.003, 0.087 ID 13-13: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.980, -6.024, 0.006, 0.439 3.438, 0.999, 0.015, 0.1, 4.9s ID 14-15: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.894, -5.843, 0.071, 0.058 27.196, 0.924, 0.926, -9.7, 4.9s ID 15-16: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.862, -5.866, 0.010, 0.094 54.366, 0.697, 3.701, -21.4, 2.6s ID 16-17: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.007, 0.094 3.452, 0.999, 0.015, 0.1, 5.1s ID 17-18: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.953, -5.844, 0.016, 0.064 20.673, 0.956, 0.535, -6.9, 5.1s ID 18-19: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.983, -6.044, 0.012, 0.266 3.479, 0.999, 0.015, 0.1, 4.7s ID 19-20: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.952, -5.843, 0.017, 0.111 27.104, 0.925, 0.920, -9.6, 4.4s ID 20-22: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.659, -5.708, 0.052, 0.094 ID 21-23: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.007, 0.096 3.453, 0.999, 0.015, 0.1, 4.5s ID 22-24: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.861, -5.869, 0.013, 0.098 54.673, 0.694, 3.743, -21.6, 3.5s ID 23-26: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.895, -5.969, 0.010, 0.226 7.393, 0.994, 0.068, -1.5, 5.6s ID 24-28: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.782, -5.598, 0.020, 0.329 60.742, 0.622, 4.620, -24.3, 2.4s ID 25-29: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.859, -5.681, 0.021, 0.304 55.409, 0.685, 3.845, -21.9, 3.5s ID 26-30: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.813, -5.884, 0.034, 0.063 59.906, 0.632, 4.494, -23.9, 2.6s ID 27-33: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.860, -5.868, 0.011, 0.100 54.706, 0.693, 3.748, -21.6, 3.5s ID 28-34: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.049, 0.007, 0.078 3.444, 0.999, 0.015, 0.1, 5.2s ID 29-35: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.805, -5.883, 0.033, 0.065 60.638, 0.623, 4.604, -24.2, 4.3s ID 30-36: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.841, -5.630, 0.021, 0.286 57.160, 0.665, 4.091, -22.7, 2.4s ID 31-37: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.049, 0.007, 0.082 6.872, 0.995, 0.059, -1.3, 4.7s ID 32-38: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.983, -6.023, 0.007, 0.467 3.409, 0.999, 0.015, 0.1, 4.5s ID 33-39: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.046, 0.008, 0.189 3.457, 0.999, 0.015, 0.1, 5.0s ID 34-40: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.007, 0.091 3.447, 0.999, 0.015, 0.1, 5.1s ID 35-41: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.005, 0.090 3.431, 0.999, 0.015, 0.1, 5.5s ID 36-44: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.983, -6.045, 0.008, 0.106 3.418, 0.999, 0.015, 0.1, 15.1s ID 37-46: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.767, -5.499, 0.022, 0.081 ID 38-48: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.049, 0.005, 0.084 3.437, 0.999, 0.015, 0.1, 5.3s ID 39-49: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.861, -5.869, 0.011, 0.098 53.643, 0.705, 3.603, -21.1, 3.8s ID 40-50: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.985, -6.050, 0.006, 0.065 3.429, 0.999, 0.015, 0.1, 6.0s ID 41-53: * 20 10 60 Pbcn 8.85 8d 8d 4c , vol=464.9 ų 0.984, -6.047, 0.007, 0.076 3.437, 0.999, 0.015, 0.1, 4.9s Metrics: Wr=3.4056, R2=0.9988, Chi2=0.0145, score=0.1331, accepted=True, E=-6.0355, dE=0.0142 Early stop: excellent solution found. Final refinement results: Wr=3.4056, R2=0.9988, Chi2=0.0145 Best structure saved to 0510/cifs/Match_As2Ir2Rb_60.cif Accepted solution: spg=60, Wr=3.4056, R2=0.9988, Chi2=0.0145, score=0.1331, E=-6.0355, dE=0.0142, Good fit found early: spg=60, R2=0.9988, Chi2=0.0145, dE_global=0.0142. Stopping search after pair 6/438 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 52.5s 2) Structure inference: 34m 30.7s Total: 47m 23.2s Best solution: spg=60, Wr=3.4056, R2=0.9988, Chi2=0.0145, score=0.1331, E=-6.0355, dE=0.0142, Return best result in spg=60. Best inferred-SG score observed: 0.1331