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NpPd2Si2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNpPd2Si2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9985
Chi20.0175
Rwp/Wr3.7827
Statusaccepted
Valid Structures18
Candidates674
Total Time16m 19.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs275
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
219 2 60 655.2 0.0326 280 22 1.786 21.637 6.003 5.044 220 1 31 310.9 0.0833 240 26 1.796 3.684 20.633 4.089 221 1 26 310.9 0.0833 240 26 1.796 3.684 20.633 4.089 222 1 26 310.9 0.0833 240 26 1.796 3.684 4.089 20.633 223 2 25 310.9 0.0833 252 26 1.840 20.633 4.089 3.684 224 2 25 310.9 0.0833 264 26 1.884 3.684 20.633 4.089 225 3 55 310.9 0.1002 345 17 1.893 3.684 20.633 4.089 226 3 55 310.9 0.1002 345 17 1.893 20.633 3.684 4.089 227 2 25 358.8 0.0300 548 25 1.901 3.802 3.648 25.872 228 4 63 1030.7 0.0209 756 8 1.928 4.150 10.316 24.076 229 3 57 310.9 0.0833 280 26 1.940 4.089 20.633 3.684 230 2 59 310.9 0.0833 283 26 1.950 4.089 3.684 20.633 231 2 59 310.9 0.0833 286 26 1.961 3.684 4.089 20.633 232 4 63 1030.7 0.0209 852 8 2.047 10.316 24.076 4.150 233 1 31 359.2 0.0826 280 27 2.116 3.613 25.872 3.843 234 1 31 359.2 0.0826 280 27 2.116 3.843 25.872 3.613 235 2 25 359.2 0.0826 284 27 2.131 3.613 25.872 3.843 236 4 63 1030.7 0.0209 924 8 2.131 4.150 24.076 10.316 237 4 63 1050.8 0.0489 438 9 2.194 30.949 5.342 6.355 238 3 55 310.9 0.0833 360 26 2.200 20.633 4.089 3.684 239 3 55 310.9 0.0833 360 26 2.200 4.089 20.633 3.684 240 4 63 1050.8 0.0489 450 9 2.223 30.949 6.355 5.342 241 5 62 310.9 0.1002 491 17 2.258 20.633 4.089 3.684 242 2 164 701.1 0.0969 172 23 2.287 14.593 3.802 243 5 62 717.7 0.0215 650 20 2.306 7.603 25.872 3.648 244 2 59 359.2 0.0826 346 27 2.352 3.613 3.843 25.872 245 2 59 359.2 0.0826 346 27 2.352 3.843 3.613 25.872 246 5 62 727.0 0.0228 640 21 2.411 6.986 20.633 5.044 247 2 164 698.1 0.1109 180 22 2.412 15.206 3.486 248 2 60 717.7 0.0849 308 16 2.472 25.872 7.603 3.648 249 2 25 310.9 0.0833 456 26 2.476 3.684 4.089 20.633 250 2 164 707.4 0.0820 196 30 2.606 12.158 5.526 251 5 62 310.9 0.0833 510 26 2.618 20.633 3.684 4.089 252 5 62 359.2 0.0912 594 18 2.642 25.872 3.613 3.843 253 5 62 655.2 0.0326 650 22 2.721 5.044 21.637 6.003 254 4 63 1035.6 0.0237 642 19 2.791 7.603 5.265 25.872 255 4 63 1050.8 0.0489 726 9 2.824 6.355 5.342 30.949 256 4 63 1050.8 0.0489 750 9 2.870 5.342 6.355 30.949 257 4 63 1063.5 0.0905 444 11 3.113 19.760 5.217 10.318 258 4 63 1063.5 0.0905 504 11 3.317 19.760 10.318 5.217 259 4 63 1050.8 0.0489 1026 9 3.357 6.355 30.949 5.342 260 2 164 691.8 0.0624 480 26 3.375 5.955 22.522 261 4 63 1050.8 0.0489 1038 9 3.377 5.342 30.949 6.355 262 2 164 656.3 0.0819 520 21 3.444 5.561 24.501 263 4 63 1063.5 0.0905 552 11 3.471 10.318 5.217 19.760 264 4 63 1035.6 0.0732 426 19 3.570 25.872 5.265 7.603 265 5 62 655.2 0.0326 1130 22 3.587 6.003 5.044 21.637 266 5 62 717.7 0.0849 650 16 3.591 3.648 25.872 7.603 267 4 63 1063.5 0.0905 672 11 3.830 5.217 10.318 19.760 268 4 63 1063.5 0.0905 720 11 3.964 10.318 19.760 5.217 269 4 63 1063.5 0.0905 780 11 4.126 5.217 19.760 10.318 270 4 63 1018.3 0.0590 492 27 4.128 17.599 10.991 5.265 271 5 62 733.9 0.0430 1150 24 4.462 2.646 11.551 24.010 272 4 63 1035.6 0.1198 450 19 4.467 25.872 7.603 5.265 273 4 63 1035.6 0.0606 906 20 4.946 5.265 25.872 7.603 274 5 62 717.7 0.0849 1310 16 5.098 7.603 3.648 25.872 275 4 63 1035.6 0.1081 882 20 6.151 7.603 25.872 5.265 [Pair 1/275] vol=172.5 ų, spg=58, dims= 4.087 4.089 10.319: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] [Pair 2/275] vol=172.5 ų, spg=59, dims= 10.319 4.087 4.089: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] [Pair 3/275] vol=172.5 ų, spg=58, dims= 4.087 10.319 4.089: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 1-1: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.624, -6.314, 0.181, 0.037 ID 2-2: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.003, 0.099 3.784, 0.999, 0.017, -0.0, 8.7s [best-energy-ok] ID 3-3: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.739, -7.120, 0.045, 0.088 76.864, 0.394, 7.219, -31.6, 3.1s ID 4-4: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.003, 0.083 3.789, 0.999, 0.018, -0.0, 3.0s ID 5-8: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.003, 0.099 3.789, 0.999, 0.018, -0.0, 2.6s ID 6-9: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.597, -5.545, 0.176, 0.067 ID 7-10: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.003, 0.064 3.788, 0.999, 0.018, -0.0, 2.9s ID 8-11: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.003, 0.061 3.784, 0.999, 0.017, -0.0, 3.2s [best-energy-ok] ID 9-12: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.739, -7.120, 0.045, 0.055 76.859, 0.394, 7.218, -31.6, 3.1s ID 10-15: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.739, -7.119, 0.045, 0.075 76.789, 0.395, 7.205, -31.6, 3.1s ID 11-18: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.002, 0.067 3.783, 0.999, 0.017, -0.0, 2.1s [best-energy-ok] ID 12-20: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.738, -7.120, 0.045, 0.031 76.914, 0.393, 7.228, -31.6, 3.1s ID 13-21: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.625, -6.314, 0.181, 0.061 ID 14-22: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.002, 0.060 3.788, 0.999, 0.018, -0.0, 3.0s ID 15-23: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.002, 0.075 3.788, 0.999, 0.018, -0.0, 2.9s ID 16-24: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.739, -7.120, 0.045, 0.055 76.859, 0.394, 7.218, -31.6, 3.2s ID 17-26: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.708, -6.160, 0.176, 0.062 ID 18-27: * 10 7 58 Pnnm 9.74 2d 4g 4g , vol=172.5 ų 0.989, -7.343, 0.002, 0.030 3.797, 0.999, 0.018, -0.0, 2.9s Metrics: Wr=3.7827, R2=0.9985, Chi2=0.0175, score=-0.0188, accepted=True, E=-7.3432, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.7827, R2=0.9985, Chi2=0.0175 Best structure saved to 0510/cifs/Match_NpPd2Si2_58.cif Accepted solution: spg=58, Wr=3.7827, R2=0.9985, Chi2=0.0175, score=-0.0188, E=-7.3432, dE=0.0002, Good fit found early: spg=58, R2=0.9985, Chi2=0.0175, dE_global=0.0002. Stopping search after pair 3/275 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 59.2s 2) Structure inference: 3m 20.1s Total: 16m 19.2s Best solution: spg=58, Wr=3.7827, R2=0.9985, Chi2=0.0175, score=-0.0188, E=-7.3432, dE=0.0002, Return best result in spg=58. Best inferred-SG score observed: -0.0188