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Pd2Si2Y_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPd2Si2Y
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9982
Chi20.0187
Rwp/Wr4.1436
Statusaccepted
Valid Structures22
Candidates628
Total Time15m 50.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs277
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
238 1 64 1404.1 0.0136 191 12 1.471 10.011 18.275 7.675 239 2 25 366.0 0.0435 236 15 1.473 7.213 10.011 5.069 240 1 64 1404.1 0.0136 197 12 1.494 7.675 18.275 10.011 241 3 57 377.7 0.0206 290 23 1.507 12.475 10.014 3.023 242 3 57 377.7 0.0206 282 24 1.516 10.014 12.475 3.023 243 3 55 366.0 0.0435 255 15 1.532 7.213 10.011 5.069 244 3 55 366.0 0.0435 255 15 1.532 10.011 7.213 5.069 245 3 55 377.7 0.0206 330 21 1.539 10.014 12.475 3.023 246 3 55 377.7 0.0206 330 21 1.539 12.475 10.014 3.023 247 2 25 366.0 0.0435 260 15 1.547 10.011 5.069 7.213 248 2 25 348.4 0.0177 304 29 1.560 11.429 2.938 10.372 249 5 62 366.0 0.0435 272 15 1.582 7.213 10.011 5.069 250 5 62 366.0 0.0435 272 15 1.582 5.069 10.011 7.213 251 2 25 348.4 0.0177 316 29 1.591 10.372 2.938 11.429 252 1 28 330.3 0.0401 220 23 1.602 2.938 5.876 19.131 253 4 38 366.0 0.0435 288 15 1.628 5.069 10.011 7.213 254 2 25 377.7 0.0540 320 11 1.645 3.023 12.475 10.014 255 2 25 366.0 0.0435 296 15 1.650 7.213 5.069 10.011 256 5 62 377.7 0.0540 335 11 1.684 3.023 10.014 12.475 257 10 63 366.0 0.0435 310 15 1.689 10.011 7.213 5.069 258 2 25 377.7 0.0540 344 11 1.706 3.023 10.014 12.475 259 2 25 330.3 0.0401 232 25 1.713 5.876 19.131 2.938 260 1 26 330.3 0.0401 240 25 1.742 2.938 19.131 5.876 261 4 38 366.0 0.0435 330 15 1.742 5.069 7.213 10.011 262 10 63 366.0 0.0470 382 13 1.809 7.213 10.011 5.069 263 5 62 377.7 0.0206 468 21 1.832 12.475 3.023 10.014 264 5 62 366.0 0.0435 367 15 1.837 7.213 5.069 10.011 265 2 25 330.3 0.0401 268 25 1.841 2.938 19.131 5.876 266 3 57 330.3 0.0401 340 20 1.863 19.131 5.876 2.938 267 5 62 377.7 0.0540 468 11 1.990 10.014 3.023 12.475 268 2 25 330.3 0.0401 436 25 2.348 5.876 2.938 19.131 269 4 63 1046.0 0.0540 456 7 2.669 16.653 6.281 10.000 270 4 63 1046.0 0.0540 504 7 2.806 16.653 10.000 6.281 271 4 63 1046.0 0.0540 528 7 2.872 10.000 6.281 16.653 272 4 63 1046.0 0.0540 624 7 3.123 6.281 10.000 16.653 273 4 63 1046.0 0.0540 648 7 3.182 10.000 16.653 6.281 274 5 62 658.0 0.0104 1260 24 3.217 15.809 2.601 16.001 275 4 63 1046.0 0.0540 696 7 3.298 6.281 16.653 10.000 276 4 63 971.9 0.0464 438 19 3.752 17.810 7.681 7.104 277 4 63 971.9 0.0265 678 23 4.089 7.681 17.810 7.104 [Pair 1/277] vol=345.5 ų, spg=69, dims= 5.877 10.006 5.876: 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 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.189, 0.082 22.125, 0.949, 0.532, -7.5, 9.9s [best-energy-ok] ID 2-3: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.190, 0.032 23.206, 0.944, 0.585, -8.0, 1.8s ID 3-4: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.190, 0.032 23.206, 0.944, 0.585, -8.0, 2.6s ID 4-5: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.189, 0.082 22.125, 0.949, 0.532, -7.5, 2.4s [best-energy-ok] Metrics: Wr=22.1253, R2=0.9494, Chi2=0.5322, score=-7.5324, accepted=False, E=-4.3614, dE=0.0000 Final refinement results: Wr=22.1253, R2=0.9494, Chi2=0.5322 Best structure saved to 0510/cifs/Match_Pd2Si2Y_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 5-1: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.016 65.160, 0.561, 4.616, -26.1, 5.8s ID 6-3: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.059 65.158, 0.561, 4.616, -26.1, 5.8s ID 7-4: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.059 65.158, 0.561, 4.616, -26.1, 5.8s ID 8-5: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.016 65.160, 0.561, 4.616, -26.1, 5.9s [Pair 2/277] vol=345.5 ų, spg=69, dims= 10.006 5.877 5.876: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 9-1: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.189, 0.082 22.125, 0.949, 0.532, -7.5, 1.9s [best-energy-ok] ID 10-3: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.190, 0.032 23.206, 0.944, 0.585, -8.0, 1.8s ID 11-4: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.190, 0.032 23.206, 0.944, 0.585, -8.0, 2.1s ID 12-5: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.956, -4.361, 0.189, 0.082 22.125, 0.949, 0.532, -7.5, 2.1s Metrics: Wr=22.1253, R2=0.9494, Chi2=0.5322, score=-7.5324, accepted=False, E=-4.3614, dE=0.0000 Final refinement results: Wr=22.1253, R2=0.9494, Chi2=0.5322 Best structure saved to 0510/cifs/Match_Pd2Si2Y_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 13-1: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.016 65.160, 0.561, 4.616, -26.1, 6.1s ID 14-3: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.059 65.158, 0.561, 4.616, -26.1, 5.9s ID 15-4: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.059 65.158, 0.561, 4.616, -26.1, 5.9s ID 16-5: * 20 4 69 Fmmm 6.88 8i 8f 4a , vol=345.5 ų 0.782, -4.225, 0.294, 0.016 65.160, 0.561, 4.616, -26.1, 6.0s [Pair 3/277] vol=172.8 ų, spg=58, dims= 4.156 4.155 10.006: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 17-4: * 10 7 58 Pnnm 6.88 4g 4g 2d , vol=172.8 ų 0.368, 2.704, 0.177, 0.034 ID 18-8: * 10 7 58 Pnnm 6.88 4g 4g 2d , vol=172.8 ų 0.368, 2.704, 0.184, 0.089 ID 19-12: * 10 7 58 Pnnm 6.88 4g 4g 2d , vol=172.8 ų 0.368, 2.704, 0.184, 0.089 ID 20-15: * 10 7 58 Pnnm 6.88 4g 4g 2d , vol=172.8 ų 0.368, 2.704, 0.184, 0.089 [Pair 4/277] vol=345.5 ų, spg=69, dims= 5.877 5.876 10.006: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 21-5: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.983, -6.483, 0.001, 0.021 4.144, 0.998, 0.019, -0.2, 1.5s [best-energy-ok] ID 22-8: * 20 4 69 Fmmm 6.88 8f 8i 4a , vol=345.5 ų 0.983, -6.483, 0.001, 0.021 4.144, 0.998, 0.019, -0.2, 1.7s Metrics: Wr=4.1436, R2=0.9982, Chi2=0.0187, score=-0.1638, accepted=True, E=-6.4834, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.1436, R2=0.9982, Chi2=0.0187 Best structure saved to 0510/cifs/Match_Pd2Si2Y_69.cif Accepted solution: spg=69, Wr=4.1436, R2=0.9982, Chi2=0.0187, score=-0.1638, E=-6.4834, dE=0.0000, Good fit found early: spg=69, R2=0.9982, Chi2=0.0187, dE_global=0.0000. Stopping search after pair 4/277 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 58.5s 2) Structure inference: 3m 51.7s Total: 15m 50.3s Best solution: spg=69, Wr=4.1436, R2=0.9982, Chi2=0.0187, score=-0.1638, E=-6.4834, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.1638