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BCFe6_26
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBCFe6
Crystal Systemorthorhombic
Input SG26
Solved SG31
R20.9988
Chi20.038
Rwp/Wr3.2899
Statusaccepted
Valid Structures43
Candidates59
Total Time30m 32.6s
Search Details
Phase 1 SGs138
Phase 2 Pairs46
Refined Structures32
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
19 1 33 309.2 0.0009 160 30 0.183 10.429 6.663 4.450 20 1 19 309.2 0.0009 160 30 0.183 4.450 6.663 10.429 21 1 33 309.2 0.0032 152 15 0.217 5.214 8.901 6.663 22 1 29 309.2 0.0032 152 15 0.217 5.214 8.901 6.663 23 1 29 309.2 0.0032 152 15 0.217 6.663 5.214 8.901 24 1 61 618.2 0.0007 216 22 0.241 4.450 10.424 13.326 25 1 61 618.2 0.0007 216 22 0.241 10.424 13.326 4.450 26 1 61 618.2 0.0007 216 22 0.241 13.326 4.450 10.424 27 3 62 309.2 0.0015 372 14 0.242 13.327 4.450 5.214 28 3 62 309.2 0.0009 298 30 0.250 10.429 6.663 4.450 29 3 62 309.2 0.0009 332 30 0.263 10.429 4.450 6.663 30 1 29 309.2 0.0044 176 17 0.280 4.450 13.327 5.214 31 1 33 309.2 0.0062 176 13 0.283 4.450 5.214 13.327 32 1 29 309.2 0.0062 176 13 0.283 4.450 5.214 13.327 33 1 29 309.2 0.0049 176 16 0.285 13.327 4.450 5.214 34 3 62 309.2 0.0032 278 15 0.293 5.214 6.663 8.901 35 1 29 309.2 0.0067 176 15 0.313 5.214 13.327 4.450 36 3 62 309.2 0.0062 219 13 0.316 4.450 13.327 5.214 37 1 29 309.2 0.0067 160 18 0.325 10.429 6.663 4.450 38 1 61 618.0 0.0029 192 18 0.358 8.897 10.424 6.663 39 1 61 618.0 0.0029 192 18 0.358 10.424 6.663 8.897 40 1 61 618.0 0.0029 192 18 0.358 6.663 8.897 10.424 41 1 61 618.2 0.0044 208 19 0.455 5.212 8.901 13.326 42 1 61 618.2 0.0044 208 19 0.455 8.901 13.326 5.212 43 1 61 618.2 0.0044 208 19 0.455 13.326 5.212 8.901 44 1 61 618.2 0.0044 216 22 0.497 4.450 13.326 10.424 45 1 61 618.2 0.0044 216 22 0.497 10.424 4.450 13.326 46 1 61 618.2 0.0044 216 22 0.497 13.326 10.424 4.450 [Pair 1/46] vol=154.5 ų, spg=51, dims= 5.212 6.661 4.450: 1 WP choices. WP #1: spg=51, count=3, dof=8, n_wps=6, wyckoff=[['2f'], ['2e'], ['4j', '4i', '2f', '2e']] [Pair 2/46] vol=154.6 ų, spg=14, dims= 4.449 6.663 6.853 49.540: 1 WP choices. WP #1: spg=14, count=1, dof=9, n_wps=5, wyckoff=[['2d'], ['2a'], ['4e', '4e', '4e']] ID 1-2: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.565, -7.566, 0.245, 0.075 ID 2-3: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.516, -7.481, 0.263, 0.067 ID 3-5: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.821, -7.789, 0.119, 0.086 76.657, 0.366, 20.644, -34.2, 10.1s [best-energy-ok] ID 4-7: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.635, -7.550, 0.258, 0.078 ID 5-8: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.822, -7.789, 0.119, 0.065 77.861, 0.346, 21.297, -34.9, 1.4s ID 6-13: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.480, -3.568, 0.179, 0.090 ID 7-14: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.825, -7.788, 0.118, 0.074 77.578, 0.350, 21.142, -34.7, 3.1s ID 8-15: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.766, -7.531, 0.219, 0.066 78.894, 0.328, 21.866, -35.4, 19.5s ID 9-17: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.822, -7.789, 0.119, 0.072 76.778, 0.364, 20.709, -34.3, 3.0s ID 10-20: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.572, -7.565, 0.245, 0.064 ID 11-23: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.831, -7.785, 0.119, 0.087 77.127, 0.358, 20.898, -34.5, 2.5s ID 12-25: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.519, -7.482, 0.261, 0.078 ID 13-27: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.816, -7.789, 0.121, 0.099 75.844, 0.379, 20.208, -33.8, 2.5s [best-energy-ok] ID 14-29: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.821, -7.789, 0.119, 0.069 76.757, 0.364, 20.698, -34.3, 2.7s ID 15-31: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.823, -7.789, 0.118, 0.077 77.064, 0.359, 20.864, -34.5, 3.1s ID 16-32: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.822, -7.789, 0.119, 0.082 76.746, 0.364, 20.692, -34.3, 2.7s ID 17-33: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.573, -7.555, 0.241, 0.074 ID 18-35: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.818, -7.789, 0.120, 0.071 76.463, 0.369, 20.539, -34.1, 3.6s ID 19-37: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.516, -7.482, 0.262, 0.042 ID 20-38: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.821, -7.789, 0.119, 0.070 76.782, 0.364, 20.711, -34.3, 2.6s ID 21-40: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.732, -7.532, 0.225, 0.065 80.814, 0.295, 22.943, -36.5, 11.5s ID 22-42: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.831, -7.785, 0.119, 0.083 77.210, 0.357, 20.943, -34.5, 2.3s ID 23-44: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.572, -7.565, 0.245, 0.075 ID 24-45: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.777, -7.531, 0.216, 0.073 77.307, 0.355, 20.995, -34.6, 8.7s ID 25-48: * 16 13 14 P21/c 7.69 2d 2a 4e 4e 4e , vol=154.6 ų 0.822, -7.789, 0.119, 0.090 76.733, 0.365, 20.684, -34.3, 2.8s Metrics: Wr=75.8444, R2=0.3792, Chi2=20.2082, score=-33.8107, accepted=False, E=-7.7892, dE=0.0002 Final refinement results: Wr=75.8444, R2=0.3792, Chi2=20.2082 Best structure saved to 0510/cifs/Match_BCFe6_14.cif [Pair 3/46] vol=154.5 ų, spg=31, dims= 6.661 5.212 4.450: 1 WP choices. WP #1: spg=31, count=2, dof=14, n_wps=6, wyckoff=[['2a'], ['2a'], ['4b', '4b', '2a', '2a']] ID 26-7: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.710, -8.165, 0.000, 0.087 76.780, 0.364, 20.710, -34.3, 3.5s [best-energy-ok] ID 27-9: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.747, -8.189, 0.048, 0.098 80.827, 0.295, 22.951, -36.5, 13.5s ID 28-14: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.936, -8.101, 0.074, 0.041 3.418, 0.999, 0.041, 0.1, 21.0s [best-energy-ok] ID 29-17: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.834, -8.257, 0.046, 0.077 70.192, 0.468, 17.308, -30.8, 2.1s ID 30-18: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.764, -8.228, 0.016, 0.077 80.826, 0.295, 22.950, -36.5, 23.7s ID 31-22: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.811, -8.257, 0.048, 0.094 73.185, 0.422, 18.816, -32.4, 1.9s ID 32-26: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.645, -8.122, 0.057, 0.083 ID 33-31: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.968, -8.221, 0.055, 0.062 3.691, 0.999, 0.048, 0.0, 6.9s ID 34-33: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.717, -8.150, 0.009, 0.072 77.565, 0.351, 21.135, -34.7, 4.9s ID 35-36: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.916, -8.147, 0.044, 0.091 57.754, 0.640, 11.718, -24.5, 12.8s ID 36-37: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.918, -8.147, 0.046, 0.095 58.081, 0.636, 11.851, -24.6, 13.8s ID 37-42: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.976, -8.416, 0.001, 0.046 3.290, 0.999, 0.038, 0.2, 2.6s [best-energy-ok] ID 38-47: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.975, -8.416, 0.001, 0.077 3.290, 0.999, 0.038, 0.2, 3.0s ID 39-49: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.874, -8.106, 0.082, 0.081 67.611, 0.507, 16.059, -29.5, 3.1s ID 40-52: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.738, -8.222, 0.062, 0.089 80.386, 0.303, 22.701, -36.2, 25.6s ID 41-55: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.923, -8.159, 0.056, 0.086 15.073, 0.975, 0.798, -4.7, 34.4s ID 42-61: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.977, -8.416, 0.000, 0.072 3.291, 0.999, 0.038, 0.2, 3.0s ID 43-66: * 16 17 31 Pmn21 7.69 2a 2a 4b 4b 2a 2a , vol=154.5 ų 0.646, -8.121, 0.054, 0.091 Metrics: Wr=3.2899, R2=0.9988, Chi2=0.0380, score=0.1747, accepted=True, E=-8.4160, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.2899, R2=0.9988, Chi2=0.0380 Best structure saved to 0510/cifs/Match_BCFe6_31.cif Accepted solution: spg=31, Wr=3.2899, R2=0.9988, Chi2=0.0380, score=0.1747, E=-8.4160, dE=0.0001, Good fit found early: spg=31, R2=0.9988, Chi2=0.0380, dE_global=0.0001. Stopping search after pair 3/46 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 34.6s 2) Structure inference: 13m 58.0s Total: 30m 32.6s Best solution: spg=31, Wr=3.2899, R2=0.9988, Chi2=0.0380, score=0.1747, E=-8.4160, dE=0.0001, Return best result in spg=31. Best inferred-SG score observed: 0.1747