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NdSbSe_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNdSbSe
Crystal Systemorthorhombic
Input SG62
Solved SG31
R20.9987
Chi20.026
Rwp/Wr3.5369
Statusaccepted
Valid Structures34
Candidates1124
Total Time24m 40.3s
Search Details
Phase 1 SGs147
Phase 2 Pairs300
Refined Structures29
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
254 3 59 828.1 0.1289 540 18 2.876 6.125 9.114 14.835 255 6 46 1026.6 0.0371 1026 21 2.886 5.994 14.293 11.985 256 3 59 1060.9 0.0659 603 22 2.894 10.031 13.757 7.687 257 3 59 1133.6 0.0334 900 24 2.903 10.038 4.963 22.754 258 6 46 1026.6 0.0371 1044 21 2.911 5.994 11.985 14.293 259 3 44 1060.9 0.0659 612 22 2.916 7.687 13.757 10.031 260 3 59 1232.7 0.0467 765 20 2.927 10.017 7.684 16.015 261 3 44 1060.9 0.0659 630 22 2.958 7.687 10.031 13.757 262 3 59 1133.6 0.0334 954 24 2.989 4.963 22.754 10.038 263 3 59 1060.9 0.0659 657 22 3.021 10.031 7.687 13.757 264 3 59 1106.1 0.0604 1296 11 3.021 3.140 12.673 27.798 265 6 62 1233.3 0.0341 1224 17 3.023 11.823 20.783 5.019 266 3 59 1213.5 0.0569 720 20 3.047 8.509 12.212 11.678 267 3 59 1232.7 0.0467 846 20 3.078 7.684 10.017 16.015 268 3 59 1060.9 0.0659 711 22 3.143 7.687 13.757 10.031 269 6 46 1060.9 0.0671 810 19 3.150 13.757 10.031 7.687 270 3 59 1133.6 0.0334 1062 24 3.153 4.963 10.038 22.754 271 3 59 1060.9 0.0659 738 22 3.202 7.687 10.031 13.757 272 6 62 1312.3 0.0146 1908 24 3.267 5.992 7.687 28.487 273 6 55 1026.6 0.0371 1350 21 3.310 14.293 11.985 5.994 274 6 55 1026.6 0.0371 1350 21 3.310 11.985 14.293 5.994 275 6 62 1312.3 0.0146 1980 24 3.328 7.687 5.992 28.487 276 6 62 1287.2 0.0147 2214 22 3.355 15.338 3.282 25.573 277 3 63 1327.1 0.1130 573 16 3.366 11.707 22.267 5.091 278 3 59 1114.0 0.0614 936 20 3.432 7.661 28.521 5.099 279 6 62 1410.1 0.0133 1710 30 3.439 23.909 11.751 5.019 280 6 62 1432.4 0.0184 1872 21 3.476 9.942 5.992 24.043 281 6 46 1060.9 0.0671 990 19 3.483 7.687 10.031 13.757 282 6 62 1287.2 0.0225 1782 21 3.490 3.282 15.338 25.573 283 6 62 1399.5 0.0213 1458 25 3.499 18.402 12.692 5.992 284 6 62 1287.2 0.0149 2214 24 3.516 25.573 3.282 15.338 285 6 62 1233.3 0.0341 1764 17 3.629 11.823 5.019 20.783 286 6 62 1233.3 0.0341 1764 17 3.629 20.783 5.019 11.823 287 6 62 1425.2 0.0271 1278 26 3.708 8.285 17.070 10.077 288 6 62 1399.5 0.0213 1710 25 3.789 12.692 5.992 18.402 289 6 62 1410.1 0.0147 1926 30 3.797 23.909 5.019 11.751 290 6 62 1413.8 0.0181 2538 21 4.001 14.003 3.119 32.374 291 6 62 1410.1 0.0206 1710 29 4.027 5.019 11.751 23.909 292 6 62 1425.2 0.0271 1530 26 4.057 8.285 10.077 17.070 293 6 62 1213.5 0.0569 1278 20 4.059 8.509 11.678 12.212 294 6 62 1413.8 0.0181 2538 22 4.088 32.374 3.119 14.003 295 6 62 1425.2 0.0271 1602 26 4.152 10.077 8.285 17.070 296 6 62 1425.2 0.0271 1602 26 4.152 17.070 8.285 10.077 297 6 62 1213.5 0.0569 1386 20 4.227 11.678 8.509 12.212 298 6 62 1328.9 0.0369 1728 26 4.712 5.861 9.328 24.306 299 6 62 1328.9 0.0369 1872 26 4.905 9.328 5.861 24.306 300 6 62 1327.1 0.0633 1656 27 5.824 5.091 11.707 22.267 [Pair 1/300] vol=164.9 ų, spg=31, dims= 4.245 9.183 4.232: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 1-1: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.901, -4.331, 0.024, 0.254 63.069, 0.589, 8.256, -26.0, 30.8s [best-energy-ok] ID 2-2: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.954, -4.363, 0.030, 0.091 12.937, 0.983, 0.347, -3.8, 3.4s [best-energy-ok] ID 3-4: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.742, -5.170, 0.032, 0.085 72.900, 0.450, 11.030, -30.7, 8.0s ID 4-5: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.760, -4.473, 0.049, 0.085 ID 5-7: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.787, -4.385, 0.045, 0.091 75.086, 0.417, 11.702, -31.7, 13.7s ID 6-8: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.786, -4.892, 0.054, 0.061 67.001, 0.536, 9.317, -27.9, 2.0s ID 7-9: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.954, -4.363, 0.032, 0.088 10.037, 0.990, 0.209, -2.6, 3.1s ID 8-10: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.791, -4.891, 0.053, 0.096 66.183, 0.547, 9.091, -27.5, 2.1s ID 9-11: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.989, -5.524, 0.004, 0.089 3.563, 0.999, 0.026, 0.1, 3.9s [best-energy-ok] ID 10-12: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.989, -5.524, 0.004, 0.094 3.547, 0.999, 0.026, 0.1, 3.6s [best-energy-ok] ID 11-14: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.988, -5.525, 0.004, 0.090 3.565, 0.999, 0.026, 0.1, 3.3s ID 12-15: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.954, -4.364, 0.027, 0.100 12.617, 0.984, 0.330, -3.6, 3.6s ID 13-16: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.989, -5.524, 0.004, 0.063 3.565, 0.999, 0.026, 0.1, 3.6s ID 14-18: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.988, -5.524, 0.004, 0.095 3.558, 0.999, 0.026, 0.1, 3.6s ID 15-19: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.916, -5.192, 0.000, 0.081 72.958, 0.449, 11.048, -30.7, 2.1s ID 16-20: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.696, -5.326, 0.007, 0.079 ID 17-21: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.988, -5.525, 0.004, 0.083 3.563, 0.999, 0.026, 0.1, 3.3s ID 18-22: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.870, -4.425, 0.037, 0.192 64.840, 0.565, 8.726, -26.8, 27.4s ID 19-23: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.739, -5.170, 0.032, 0.087 73.126, 0.447, 11.099, -30.8, 8.5s ID 20-24: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.989, -5.524, 0.004, 0.087 3.563, 0.999, 0.026, 0.1, 3.5s ID 21-25: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.773, -3.997, 0.063, 0.091 ID 22-26: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.785, -4.893, 0.055, 0.155 66.052, 0.549, 9.055, -27.4, 3.2s ID 23-27: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.740, -5.170, 0.032, 0.079 73.067, 0.448, 11.081, -30.8, 10.2s ID 24-28: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.703, -5.325, 0.008, 0.275 93.470, 0.096, 18.133, -40.9, 12.9s ID 25-29: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.738, -5.170, 0.032, 0.086 73.136, 0.447, 11.102, -30.8, 9.7s ID 26-30: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.787, -4.891, 0.054, 0.079 67.004, 0.536, 9.318, -27.9, 2.1s ID 27-31: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.788, -4.892, 0.053, 0.042 66.472, 0.543, 9.171, -27.6, 2.3s ID 28-32: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.916, -5.192, 0.000, 0.067 72.972, 0.449, 11.052, -30.7, 2.8s ID 29-34: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.741, -5.170, 0.032, 0.082 72.969, 0.449, 11.051, -30.7, 8.5s ID 30-35: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.988, -5.525, 0.004, 0.087 3.537, 0.999, 0.026, 0.1, 3.1s [best-energy-ok] ID 31-36: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.732, -4.313, 0.047, 0.080 ID 32-37: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.773, -3.998, 0.066, 0.087 ID 33-38: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.740, -5.170, 0.032, 0.066 72.866, 0.451, 11.020, -30.7, 9.1s ID 34-39: * 6 9 31 Pmn21 6.95 2a 2a 2a , vol=164.9 ų 0.924, -5.441, 0.003, 0.335 8.437, 0.993, 0.148, -1.9, 13.4s Metrics: Wr=3.5369, R2=0.9987, Chi2=0.0260, score=0.0781, accepted=True, E=-5.5248, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5369, R2=0.9987, Chi2=0.0260 Best structure saved to 0510/cifs/Match_NdSbSe_31.cif Accepted solution: spg=31, Wr=3.5369, R2=0.9987, Chi2=0.0260, score=0.0781, E=-5.5248, dE=0.0000, Good fit found early: spg=31, R2=0.9987, Chi2=0.0260, dE_global=0.0000. Stopping search after pair 1/300 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 37.9s 2) Structure inference: 7m 02.5s Total: 24m 40.3s Best solution: spg=31, Wr=3.5369, R2=0.9987, Chi2=0.0260, score=0.0781, E=-5.5248, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: 0.0781