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Cu2NdSi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2NdSi2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9983
Chi20.0221
Rwp/Wr4.0777
Statusaccepted
Valid Structures10
Candidates714
Total Time8m 14.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs290
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
239 1 61 659.3 0.0033 125 10 0.477 11.490 5.751 9.977 240 1 61 659.3 0.0033 125 10 0.477 5.751 11.490 9.977 241 1 61 659.3 0.0033 125 10 0.477 9.977 11.490 5.751 242 1 61 659.3 0.0033 125 10 0.477 9.977 5.751 11.490 243 1 61 659.3 0.0033 125 10 0.477 11.490 9.977 5.751 244 1 61 659.3 0.0033 125 10 0.477 5.751 9.977 11.490 245 4 63 990.5 0.0008 414 6 0.479 17.262 5.751 9.977 246 2 63 659.3 0.0033 132 10 0.490 11.490 5.751 9.977 247 4 63 990.5 0.0008 462 6 0.506 17.262 9.977 5.751 248 2 63 659.3 0.0033 148 10 0.519 9.977 5.751 11.490 249 2 63 659.3 0.0033 148 10 0.519 11.490 9.977 5.751 250 4 63 990.5 0.0008 510 6 0.532 9.977 5.751 17.262 251 2 63 659.3 0.0033 172 10 0.560 9.977 11.490 5.751 252 2 115 330.5 0.0041 146 22 0.579 4.067 19.980 253 4 63 990.5 0.0008 606 6 0.580 5.751 9.977 17.262 254 2 63 659.3 0.0033 196 10 0.597 5.751 9.977 11.490 255 4 63 990.5 0.0008 654 6 0.602 9.977 17.262 5.751 256 2 63 659.3 0.0033 204 10 0.609 5.751 11.490 9.977 257 1 137 700.6 0.0028 80 30 0.620 9.977 7.039 258 4 63 990.5 0.0008 702 6 0.624 5.751 17.262 9.977 259 2 60 659.3 0.0033 220 10 0.633 11.490 5.751 9.977 260 2 60 659.3 0.0033 220 10 0.633 9.977 5.751 11.490 261 2 60 659.3 0.0033 236 10 0.655 11.490 9.977 5.751 262 2 60 659.3 0.0033 236 10 0.655 5.751 9.977 11.490 263 1 135 700.6 0.0028 90 30 0.657 9.977 7.039 264 4 64 659.3 0.0033 238 10 0.658 11.490 5.751 9.977 265 2 60 659.3 0.0033 244 10 0.666 5.751 11.490 9.977 266 2 60 659.3 0.0033 244 10 0.666 9.977 11.490 5.751 267 4 64 659.3 0.0033 254 10 0.680 11.490 9.977 5.751 268 4 64 659.3 0.0033 262 10 0.691 9.977 5.751 11.490 269 2 105 330.5 0.0041 222 22 0.714 4.067 19.980 270 4 64 659.3 0.0033 286 10 0.722 9.977 11.490 5.751 271 4 64 659.3 0.0033 326 10 0.770 5.751 9.977 11.490 272 4 64 659.3 0.0033 334 10 0.780 5.751 11.490 9.977 273 2 129 330.5 0.0041 266 22 0.782 4.067 19.980 274 2 164 660.9 0.0010 480 20 0.793 5.760 22.998 275 2 141 1386.8 0.0021 178 14 0.806 16.280 5.232 276 5 62 659.3 0.0033 670 10 1.104 5.751 11.490 9.977 277 5 62 659.3 0.0033 670 10 1.104 9.977 11.490 5.751 278 5 62 659.3 0.0033 730 10 1.153 11.490 9.977 5.751 279 5 62 659.3 0.0033 730 10 1.153 5.751 9.977 11.490 280 5 62 659.3 0.0033 850 10 1.244 11.490 5.751 9.977 281 5 62 659.3 0.0033 850 10 1.244 9.977 5.751 11.490 282 2 164 663.1 0.0109 212 27 1.610 9.956 7.725 283 1 176 469.6 0.1231 110 25 2.478 11.547 4.067 284 2 141 1335.5 0.0285 222 17 2.753 9.415 15.067 285 4 63 1001.6 0.0614 456 7 3.095 16.249 6.150 10.023 286 4 63 1001.6 0.0614 504 7 3.254 16.249 10.023 6.150 287 4 63 1001.6 0.0614 528 7 3.330 10.023 6.150 16.249 288 4 63 1001.6 0.0614 624 7 3.620 6.150 10.023 16.249 289 4 63 1001.6 0.0614 648 7 3.689 10.023 16.249 6.150 290 4 63 1001.6 0.0614 696 7 3.824 6.150 16.249 10.023 [Pair 1/290] vol=329.9 ų, spg=69, dims= 5.751 9.977 5.749: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 1-1: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.798, -3.227, 0.140, 0.042 52.607, 0.713, 3.679, -20.7, 14.5s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.798, -3.227, 0.140, 0.042 52.607, 0.713, 3.679, -20.7, 7.2s Metrics: Wr=52.6072, R2=0.7130, Chi2=3.6792, score=-20.7093, accepted=False, E=-3.2271, dE=0.0000 Final refinement results: Wr=52.6072, R2=0.7130, Chi2=3.6792 Best structure saved to 0510/cifs/Match_Cu2NdSi2_69.cif [Pair 2/290] vol=329.9 ų, spg=69, dims= 9.977 5.751 5.749: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-1: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.798, -3.227, 0.140, 0.042 52.607, 0.713, 3.679, -20.7, 7.0s [best-energy-ok] ID 4-5: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.798, -3.227, 0.140, 0.042 52.607, 0.713, 3.679, -20.7, 7.1s Metrics: Wr=52.6072, R2=0.7130, Chi2=3.6792, score=-20.7093, accepted=False, E=-3.2271, dE=0.0000 Final refinement results: Wr=52.6072, R2=0.7130, Chi2=3.6792 Best structure saved to 0510/cifs/Match_Cu2NdSi2_69.cif [Pair 3/290] vol=329.9 ų, spg=69, dims= 5.751 5.749 9.977: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 5-1: * 20 4 69 Fmmm 6.59 8f 4a 8i , vol=329.9 ų 0.979, -5.349, 0.004, 0.080 4.078, 0.998, 0.022, -0.1, 2.3s [best-energy-ok] ID 6-5: * 20 4 69 Fmmm 6.59 8f 4a 8i , vol=329.9 ų 0.979, -5.349, 0.005, 0.090 4.078, 0.998, 0.022, -0.1, 2.3s ID 7-8: * 20 4 69 Fmmm 6.59 8f 4a 8i , vol=329.9 ų 0.979, -5.349, 0.005, 0.090 4.078, 0.998, 0.022, -0.1, 2.1s ID 8-9: * 20 4 69 Fmmm 6.59 8f 4a 8i , vol=329.9 ų 0.979, -5.349, 0.004, 0.080 4.078, 0.998, 0.022, -0.1, 1.9s Metrics: Wr=4.0777, R2=0.9983, Chi2=0.0221, score=-0.1381, accepted=True, E=-5.3492, dE=0.0000 Final refinement results: Wr=4.0777, R2=0.9983, Chi2=0.0221 Best structure saved to 0510/cifs/Match_Cu2NdSi2_69.cif Accepted solution: spg=69, Wr=4.0777, R2=0.9983, Chi2=0.0221, score=-0.1381, E=-5.3492, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 8 structures have been explored WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 9-1: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.863, -5.196, 0.022, 0.068 58.791, 0.642, 4.595, -23.5, 3.1s ID 10-5: * 20 4 69 Fmmm 6.59 8i 4a 8f , vol=329.9 ų 0.866, -5.196, 0.021, 0.088 57.900, 0.652, 4.457, -23.1, 3.9s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=69, Wr=4.0777, R2=0.9983, Chi2=0.0221, score=-0.1381, E=-5.3492, dE=0.0000, Good fit found early: spg=69, R2=0.9983, Chi2=0.0221, dE_global=0.0000. Stopping search after pair 3/290 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 56.1s 2) Structure inference: 2m 18.5s Total: 8m 14.6s Best solution: spg=69, Wr=4.0777, R2=0.9983, Chi2=0.0221, score=-0.1381, E=-5.3492, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.1381