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Ni2Si2Yb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNi2Si2Yb
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9985
Chi20.0218
Rwp/Wr3.7715
Statusaccepted
Valid Structures16
Candidates666
Total Time29m 54.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs286
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
245 3 57 265.7 0.0810 254 15 1.759 3.506 19.001 3.989 246 1 28 323.8 0.0700 178 24 1.917 2.906 23.508 4.741 247 1 31 265.7 0.0632 220 26 1.926 3.506 19.001 3.989 248 1 31 265.7 0.0632 220 26 1.926 3.989 19.001 3.506 249 1 26 265.7 0.0632 220 26 1.926 3.506 19.001 3.989 250 1 26 265.7 0.0632 220 26 1.926 3.506 3.989 19.001 251 1 26 265.7 0.0632 220 26 1.926 3.989 19.001 3.506 252 2 25 265.7 0.0632 236 26 1.995 3.506 19.001 3.989 253 2 25 265.7 0.0632 236 26 1.995 19.001 3.989 3.506 254 4 63 906.9 0.0170 684 7 2.020 5.640 5.642 28.501 255 3 55 265.7 0.0810 330 16 2.067 3.506 19.001 3.989 256 3 55 265.7 0.0810 330 16 2.067 19.001 3.506 3.989 257 3 57 265.7 0.0632 254 26 2.070 3.989 19.001 3.506 258 2 59 265.7 0.0632 268 26 2.126 3.506 3.989 19.001 259 2 59 265.7 0.0632 268 26 2.126 3.989 3.506 19.001 260 5 62 604.6 0.0160 590 16 2.178 5.640 19.001 5.642 261 1 26 323.8 0.0700 250 24 2.271 4.741 23.508 2.906 262 2 60 574.2 0.0342 212 30 2.330 8.722 5.647 11.659 263 5 62 604.8 0.0094 590 29 2.343 3.989 19.001 7.980 264 3 55 265.7 0.0632 330 26 2.359 19.001 3.989 3.506 265 3 55 265.7 0.0632 330 26 2.359 3.989 19.001 3.506 266 5 62 265.7 0.0810 468 15 2.388 19.001 3.989 3.506 267 4 63 906.9 0.0170 960 7 2.393 5.642 28.501 5.640 268 2 25 323.8 0.0685 256 27 2.412 4.741 23.508 2.906 269 5 62 604.8 0.0100 590 30 2.442 7.980 19.001 3.989 270 1 26 323.8 0.0685 270 27 2.477 2.906 4.741 23.508 271 3 55 323.6 0.0705 375 19 2.495 2.906 23.492 4.740 272 3 55 323.6 0.0705 375 19 2.495 23.492 2.906 4.740 273 2 25 323.8 0.0685 280 27 2.523 2.906 23.508 4.741 274 4 63 850.4 0.0445 426 9 2.537 34.951 2.567 9.480 275 2 25 265.7 0.0632 428 26 2.687 3.506 3.989 19.001 276 4 63 850.4 0.0430 726 6 2.732 9.480 2.567 34.951 277 5 62 265.7 0.0632 468 26 2.809 19.001 3.506 3.989 278 5 62 604.6 0.0160 1010 16 2.850 5.640 5.642 19.001 279 5 62 604.6 0.0160 1010 16 2.850 19.001 5.640 5.642 280 4 63 850.4 0.0496 510 12 3.303 34.951 9.480 2.567 281 2 25 323.8 0.0685 508 27 3.398 2.906 4.741 23.508 282 5 62 574.2 0.0361 630 21 3.455 5.647 11.659 8.722 283 4 63 850.4 0.0676 894 7 3.883 2.567 9.480 34.951 284 5 62 574.2 0.0361 810 21 3.917 11.659 5.647 8.722 285 4 63 850.4 0.0409 1194 10 4.306 2.567 34.951 9.480 286 4 63 850.4 0.0496 1110 12 4.873 9.480 34.951 2.567 [Pair 1/286] vol=301.6 ų, spg=69, dims= 5.639 9.480 5.641: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 1-1: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.949, -2.946, 0.200, 0.001 25.301, 0.933, 0.980, -8.9, 9.9s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.949, -2.946, 0.200, 0.001 25.301, 0.933, 0.980, -8.9, 2.8s Metrics: Wr=25.3008, R2=0.9334, Chi2=0.9804, score=-8.9163, accepted=False, E=-2.9458, dE=0.0000 Final refinement results: Wr=25.3008, R2=0.9334, Chi2=0.9804 Best structure saved to 0510/cifs/Match_Ni2Si2Yb_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 3-1: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.047 60.747, 0.616, 5.652, -24.5, 12.5s [best-energy-ok] ID 4-3: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.124 60.738, 0.616, 5.650, -24.5, 12.8s [best-energy-ok] ID 5-4: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.124 60.738, 0.616, 5.650, -24.5, 12.5s ID 6-5: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.047 60.747, 0.616, 5.652, -24.5, 12.3s Metrics: Wr=60.7381, R2=0.6162, Chi2=5.6504, score=-24.5010, accepted=False, E=-3.3005, dE=0.0000 [Pair 2/286] vol=301.6 ų, spg=69, dims= 9.480 5.639 5.641: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 7-1: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.949, -2.946, 0.200, 0.001 25.301, 0.933, 0.980, -8.9, 3.1s ID 8-5: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.949, -2.946, 0.200, 0.001 25.301, 0.933, 0.980, -8.9, 2.7s WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 9-1: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.047 60.747, 0.616, 5.652, -24.5, 12.3s [best-energy-ok] ID 10-3: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.124 60.738, 0.616, 5.650, -24.5, 12.6s [best-energy-ok] ID 11-4: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.124 60.738, 0.616, 5.650, -24.5, 12.8s ID 12-5: * 20 4 69 Fmmm 7.63 8i 8f 4a , vol=301.6 ų 0.786, -3.301, 0.244, 0.047 60.747, 0.616, 5.652, -24.5, 12.4s Metrics: Wr=60.7381, R2=0.6162, Chi2=5.6504, score=-24.5010, accepted=False, E=-3.3005, dE=0.0000 Final refinement results: Wr=60.7381, R2=0.6162, Chi2=5.6504 Best structure saved to 0510/cifs/Match_Ni2Si2Yb_69.cif [Pair 3/286] vol=150.8 ų, spg=58, dims= 3.989 3.988 9.480: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 4/286] vol=150.8 ų, spg=59, dims= 9.480 3.989 3.988: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 5/286] vol=301.6 ų, spg=69, dims= 5.639 5.641 9.480: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 13-1: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.982, -5.508, 0.001, 0.078 3.772, 0.999, 0.022, -0.0, 1.9s [best-energy-ok] ID 14-5: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.982, -5.508, 0.002, 0.063 3.772, 0.999, 0.022, -0.0, 2.1s ID 15-8: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.982, -5.508, 0.002, 0.063 3.772, 0.999, 0.022, -0.0, 2.1s ID 16-9: * 20 4 69 Fmmm 7.63 8f 8i 4a , vol=301.6 ų 0.982, -5.508, 0.001, 0.078 3.772, 0.999, 0.022, -0.0, 1.7s Metrics: Wr=3.7715, R2=0.9985, Chi2=0.0218, score=-0.0152, accepted=True, E=-5.5085, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7715, R2=0.9985, Chi2=0.0218 Best structure saved to 0510/cifs/Match_Ni2Si2Yb_69.cif Accepted solution: spg=69, Wr=3.7715, R2=0.9985, Chi2=0.0218, score=-0.0152, E=-5.5085, dE=0.0000, Good fit found early: spg=69, R2=0.9985, Chi2=0.0218, dE_global=0.0000. Stopping search after pair 5/286 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 23.5s 2) Structure inference: 18m 31.3s Total: 29m 54.7s Best solution: spg=69, Wr=3.7715, R2=0.9985, Chi2=0.0218, score=-0.0152, E=-5.5085, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.0152